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_input0779-190049/Gau-78962.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 78963. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0779-190049.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 23 05:37:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0779.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -5.32051 0.51187 1.99602 6 -5.26149 -0.96382 0.10431 6 -6.48518 -0.15389 -0.41397 6 -7.44321 0.12013 0.78738 6 -6.64084 0.73285 1.90334 1 -7.00689 -0.74595 -1.20365 1 -8.25706 0.81444 0.4713 1 -7.16061 1.41141 2.5901 1 -5.52276 -2.02994 0.30569 8 -4.62957 -0.43567 1.2644 8 -4.08063 -0.8162 -0.6493 8 -6.10656 1.1109 -0.91029 1 -5.81315 0.98261 -1.81304 8 -8.1637 -1.02171 1.16506 1 -7.57407 -1.61277 1.61755 6 -4.36612 1.22122 2.90889 8 -4.26696 2.58672 2.99789 8 -3.49546 0.73308 3.59071 6 -5.21513 3.4357 2.39074 1 -6.02507 3.63874 3.10019 1 -4.64818 4.3527 2.20073 1 -5.64569 3.04973 1.45583 6 -2.85752 -0.65435 -2.65731 6 -1.3439 -1.40592 -0.95228 6 -1.72596 -2.85003 -1.39235 6 -3.2585 -2.92345 -1.71432 6 -3.8981 -1.50899 -1.87395 1 -2.54022 -1.21219 -3.57513 1 -1.46887 -3.54014 -0.55032 1 -3.40419 -3.45706 -2.6896 1 -4.86387 -1.57866 -2.42734 1 -1.78299 -1.18674 0.05562 8 -1.69288 -0.3916 -1.87249 8 0.0053 -1.15003 -0.66825 8 -1.0648 -3.26591 -2.56072 1 -0.13917 -3.37951 -2.3354 8 -3.96461 -3.60867 -0.70805 1 -3.70675 -4.51939 -0.76521 6 -3.3892 0.71733 -3.0948 8 -2.42751 1.56337 -3.5327 8 -4.54856 1.10224 -3.08189 6 1.67738 0.49607 -1.15611 6 3.31435 -0.9146 -0.1048 6 3.37879 -1.63074 -1.48461 6 1.93987 -1.91628 -2.00128 6 0.9296 -0.76207 -1.68764 1 2.33053 0.88933 -1.9779 1 3.93652 -2.59231 -1.35008 1 1.96729 -2.07744 -3.10678 1 0.41515 -0.48508 -2.63991 1 2.94843 -1.61862 0.6835 8 2.49735 0.23413 -0.03039 8 4.51815 -0.26248 0.21806 8 4.01263 -0.86674 -2.48313 1 4.93381 -0.83231 -2.25622 8 1.4814 -3.17168 -1.55727 1 1.50353 -3.17489 -0.60609 6 0.70224 1.61773 -0.77934 8 0.33446 2.06381 0.45785 8 0.13198 2.33214 -1.58491 6 0.47551 1.28993 1.62658 1 -0.17271 1.81803 2.33424 1 0.13074 0.25853 1.49224 1 1.51184 1.29876 1.99352 6 6.74049 -0.63947 1.11838 6 6.81156 1.60895 1.95193 6 5.31243 1.55593 2.38371 6 4.88159 0.084 2.6273 6 5.21265 -0.7633 1.35997 1 7.25909 -1.0499 2.02334 1 4.68951 2.02012 1.58171 1 5.41486 -0.35218 3.50599 1 4.95645 -1.83606 1.54084 1 7.07647 2.59063 1.49544 8 7.1432 0.71336 0.91275 8 7.61739 1.26627 3.04193 1 8.50371 1.54693 2.85677 8 5.04618 2.39282 3.4738 1 5.52182 2.05864 4.2254 8 3.54058 -0.05671 3.01129 1 3.01024 0.53691 2.48409 6 7.24243 -1.42995 -0.09586 8 8.59089 -1.37102 -0.24529 8 6.58399 -2.1073 -0.863 6 9.18953 -2.05594 -1.328 1 8.82835 -1.68534 -2.29303 1 10.24715 -1.8142 -1.19492 1 9.02993 -3.13731 -1.2611 6 -2.78283 2.87513 -3.933 1 -1.80536 3.3096 -4.16146 1 -3.42211 2.86347 -4.82213 1 -3.27686 3.43832 -3.13172 19 -2.9124 2.18324 -0.09067 Add virtual bond connecting atoms K93 and O10 Dist= 6.45D+00. Add virtual bond connecting atoms K93 and O11 Dist= 6.17D+00. Add virtual bond connecting atoms K93 and O17 Dist= 6.42D+00. Add virtual bond connecting atoms K93 and H22 Dist= 6.16D+00. Add virtual bond connecting atoms K93 and O33 Dist= 6.35D+00. NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 05:37:48 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3419 estimate D2E/DX2 ! ! R2 R(1,10) 1.3822 estimate D2E/DX2 ! ! R3 R(1,16) 1.4991 estimate D2E/DX2 ! ! R4 R(2,3) 1.5563 estimate D2E/DX2 ! ! R5 R(2,9) 1.116 estimate D2E/DX2 ! ! R6 R(2,10) 1.4227 estimate D2E/DX2 ! ! R7 R(2,11) 1.4086 estimate D2E/DX2 ! ! R8 R(3,4) 1.5608 estimate D2E/DX2 ! ! R9 R(3,6) 1.1164 estimate D2E/DX2 ! ! R10 R(3,12) 1.4105 estimate D2E/DX2 ! ! R11 R(4,5) 1.5049 estimate D2E/DX2 ! ! R12 R(4,7) 1.1155 estimate D2E/DX2 ! ! R13 R(4,14) 1.402 estimate D2E/DX2 ! ! R14 R(5,8) 1.0965 estimate D2E/DX2 ! ! R15 R(10,93) 3.4123 estimate D2E/DX2 ! ! R16 R(11,27) 1.4188 estimate D2E/DX2 ! ! R17 R(11,93) 3.267 estimate D2E/DX2 ! ! R18 R(12,13) 0.9579 estimate D2E/DX2 ! ! R19 R(14,15) 0.9496 estimate D2E/DX2 ! ! R20 R(16,17) 1.372 estimate D2E/DX2 ! ! R21 R(16,18) 1.2088 estimate D2E/DX2 ! ! R22 R(17,19) 1.4101 estimate D2E/DX2 ! ! R23 R(17,93) 3.3966 estimate D2E/DX2 ! ! R24 R(19,20) 1.0957 estimate D2E/DX2 ! ! R25 R(19,21) 1.0947 estimate D2E/DX2 ! ! R26 R(19,22) 1.0993 estimate D2E/DX2 ! ! R27 R(22,93) 3.2578 estimate D2E/DX2 ! ! R28 R(23,27) 1.5578 estimate D2E/DX2 ! ! R29 R(23,28) 1.1199 estimate D2E/DX2 ! ! R30 R(23,33) 1.4288 estimate D2E/DX2 ! ! R31 R(23,39) 1.5348 estimate D2E/DX2 ! ! R32 R(24,25) 1.5573 estimate D2E/DX2 ! ! R33 R(24,32) 1.121 estimate D2E/DX2 ! ! R34 R(24,33) 1.4133 estimate D2E/DX2 ! ! R35 R(24,34) 1.4023 estimate D2E/DX2 ! ! R36 R(25,26) 1.5677 estimate D2E/DX2 ! ! R37 R(25,29) 1.1186 estimate D2E/DX2 ! ! R38 R(25,35) 1.4054 estimate D2E/DX2 ! ! R39 R(26,27) 1.5605 estimate D2E/DX2 ! ! R40 R(26,30) 1.1212 estimate D2E/DX2 ! ! R41 R(26,37) 1.4074 estimate D2E/DX2 ! ! R42 R(27,31) 1.1153 estimate D2E/DX2 ! ! R43 R(33,93) 3.3603 estimate D2E/DX2 ! ! R44 R(34,46) 1.4297 estimate D2E/DX2 ! ! R45 R(35,36) 0.9594 estimate D2E/DX2 ! ! R46 R(37,38) 0.9482 estimate D2E/DX2 ! ! R47 R(39,40) 1.3537 estimate D2E/DX2 ! ! R48 R(39,41) 1.2217 estimate D2E/DX2 ! ! R49 R(40,89) 1.4168 estimate D2E/DX2 ! ! R50 R(42,46) 1.5571 estimate D2E/DX2 ! ! R51 R(42,47) 1.121 estimate D2E/DX2 ! ! R52 R(42,52) 1.4171 estimate D2E/DX2 ! ! R53 R(42,58) 1.5333 estimate D2E/DX2 ! ! R54 R(43,44) 1.5559 estimate D2E/DX2 ! ! R55 R(43,51) 1.1185 estimate D2E/DX2 ! ! R56 R(43,52) 1.4116 estimate D2E/DX2 ! ! R57 R(43,53) 1.4066 estimate D2E/DX2 ! ! R58 R(44,45) 1.5553 estimate D2E/DX2 ! ! R59 R(44,48) 1.1197 estimate D2E/DX2 ! ! R60 R(44,54) 1.408 estimate D2E/DX2 ! ! R61 R(45,46) 1.5656 estimate D2E/DX2 ! ! R62 R(45,49) 1.1175 estimate D2E/DX2 ! ! R63 R(45,56) 1.4083 estimate D2E/DX2 ! ! R64 R(46,50) 1.1172 estimate D2E/DX2 ! ! R65 R(53,69) 1.4273 estimate D2E/DX2 ! ! R66 R(54,55) 0.9493 estimate D2E/DX2 ! ! R67 R(56,57) 0.9514 estimate D2E/DX2 ! ! R68 R(58,59) 1.3656 estimate D2E/DX2 ! ! R69 R(58,60) 1.2184 estimate D2E/DX2 ! ! R70 R(59,61) 1.4088 estimate D2E/DX2 ! ! R71 R(61,62) 1.0954 estimate D2E/DX2 ! ! R72 R(61,63) 1.0958 estimate D2E/DX2 ! ! R73 R(61,64) 1.0994 estimate D2E/DX2 ! ! R74 R(65,69) 1.5518 estimate D2E/DX2 ! ! R75 R(65,70) 1.1209 estimate D2E/DX2 ! ! R76 R(65,75) 1.4264 estimate D2E/DX2 ! ! R77 R(65,82) 1.5334 estimate D2E/DX2 ! ! R78 R(66,67) 1.561 estimate D2E/DX2 ! ! R79 R(66,74) 1.1146 estimate D2E/DX2 ! ! R80 R(66,75) 1.4114 estimate D2E/DX2 ! ! R81 R(66,76) 1.3982 estimate D2E/DX2 ! ! R82 R(67,68) 1.5529 estimate D2E/DX2 ! ! R83 R(67,71) 1.1166 estimate D2E/DX2 ! ! R84 R(67,78) 1.3998 estimate D2E/DX2 ! ! R85 R(68,69) 1.56 estimate D2E/DX2 ! ! R86 R(68,72) 1.1166 estimate D2E/DX2 ! ! R87 R(68,80) 1.402 estimate D2E/DX2 ! ! R88 R(69,73) 1.1177 estimate D2E/DX2 ! ! R89 R(76,77) 0.9479 estimate D2E/DX2 ! ! R90 R(78,79) 0.9502 estimate D2E/DX2 ! ! R91 R(80,81) 0.9548 estimate D2E/DX2 ! ! R92 R(82,83) 1.358 estimate D2E/DX2 ! ! R93 R(82,84) 1.2169 estimate D2E/DX2 ! ! R94 R(83,85) 1.4141 estimate D2E/DX2 ! ! R95 R(85,86) 1.095 estimate D2E/DX2 ! ! R96 R(85,87) 1.093 estimate D2E/DX2 ! ! R97 R(85,88) 1.0951 estimate D2E/DX2 ! ! R98 R(89,90) 1.0938 estimate D2E/DX2 ! ! R99 R(89,91) 1.0951 estimate D2E/DX2 ! ! R100 R(89,92) 1.097 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.624 estimate D2E/DX2 ! ! A2 A(5,1,16) 126.1944 estimate D2E/DX2 ! ! A3 A(10,1,16) 109.1748 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.9119 estimate D2E/DX2 ! ! A5 A(3,2,10) 115.3152 estimate D2E/DX2 ! ! A6 A(3,2,11) 115.2428 estimate D2E/DX2 ! ! A7 A(9,2,10) 108.1492 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.1367 estimate D2E/DX2 ! ! A9 A(10,2,11) 91.4318 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.522 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.0877 estimate D2E/DX2 ! ! A12 A(2,3,12) 111.8883 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.531 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.1517 estimate D2E/DX2 ! ! A15 A(6,3,12) 110.6157 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.3608 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.8161 estimate D2E/DX2 ! ! A18 A(3,4,14) 112.3212 estimate D2E/DX2 ! ! A19 A(5,4,7) 110.2248 estimate D2E/DX2 ! ! A20 A(5,4,14) 113.9441 estimate D2E/DX2 ! ! A21 A(7,4,14) 102.0241 estimate D2E/DX2 ! ! A22 A(1,5,4) 120.5823 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.6733 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.6265 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.6496 estimate D2E/DX2 ! ! A26 A(1,10,93) 86.3087 estimate D2E/DX2 ! ! A27 A(2,10,93) 100.6393 estimate D2E/DX2 ! ! A28 A(2,11,27) 121.2293 estimate D2E/DX2 ! ! A29 A(2,11,93) 107.7286 estimate D2E/DX2 ! ! A30 A(27,11,93) 123.359 estimate D2E/DX2 ! ! A31 A(3,12,13) 107.0838 estimate D2E/DX2 ! ! A32 A(4,14,15) 108.4335 estimate D2E/DX2 ! ! A33 A(1,16,17) 123.8109 estimate D2E/DX2 ! ! A34 A(1,16,18) 127.6567 estimate D2E/DX2 ! ! A35 A(17,16,18) 108.2565 estimate D2E/DX2 ! ! A36 A(16,17,19) 121.5129 estimate D2E/DX2 ! ! A37 A(16,17,93) 81.4664 estimate D2E/DX2 ! ! A38 A(19,17,93) 87.0281 estimate D2E/DX2 ! ! A39 A(17,19,20) 109.258 estimate D2E/DX2 ! ! A40 A(17,19,21) 103.3454 estimate D2E/DX2 ! ! A41 A(17,19,22) 114.7187 estimate D2E/DX2 ! ! A42 A(20,19,21) 109.8759 estimate D2E/DX2 ! ! A43 A(20,19,22) 109.0391 estimate D2E/DX2 ! ! A44 A(21,19,22) 110.4467 estimate D2E/DX2 ! ! A45 A(19,22,93) 99.7003 estimate D2E/DX2 ! ! A46 A(27,23,28) 109.1524 estimate D2E/DX2 ! ! A47 A(27,23,33) 111.663 estimate D2E/DX2 ! ! A48 A(27,23,39) 113.7189 estimate D2E/DX2 ! ! A49 A(28,23,33) 108.1086 estimate D2E/DX2 ! ! A50 A(28,23,39) 108.042 estimate D2E/DX2 ! ! A51 A(33,23,39) 105.9382 estimate D2E/DX2 ! ! A52 A(25,24,32) 109.8337 estimate D2E/DX2 ! ! A53 A(25,24,33) 114.8953 estimate D2E/DX2 ! ! A54 A(25,24,34) 117.5487 estimate D2E/DX2 ! ! A55 A(32,24,33) 110.387 estimate D2E/DX2 ! ! A56 A(32,24,34) 99.153 estimate D2E/DX2 ! ! A57 A(33,24,34) 103.7972 estimate D2E/DX2 ! ! A58 A(24,25,26) 109.9559 estimate D2E/DX2 ! ! A59 A(24,25,29) 107.6368 estimate D2E/DX2 ! ! A60 A(24,25,35) 113.1991 estimate D2E/DX2 ! ! A61 A(26,25,29) 110.5099 estimate D2E/DX2 ! ! A62 A(26,25,35) 105.9792 estimate D2E/DX2 ! ! A63 A(29,25,35) 109.5788 estimate D2E/DX2 ! ! A64 A(25,26,27) 112.2857 estimate D2E/DX2 ! ! A65 A(25,26,30) 109.1442 estimate D2E/DX2 ! ! A66 A(25,26,37) 111.4948 estimate D2E/DX2 ! ! A67 A(27,26,30) 106.8067 estimate D2E/DX2 ! ! A68 A(27,26,37) 107.9877 estimate D2E/DX2 ! ! A69 A(30,26,37) 108.967 estimate D2E/DX2 ! ! A70 A(11,27,23) 104.6011 estimate D2E/DX2 ! ! A71 A(11,27,26) 114.0178 estimate D2E/DX2 ! ! A72 A(11,27,31) 110.3274 estimate D2E/DX2 ! ! A73 A(23,27,26) 105.9576 estimate D2E/DX2 ! ! A74 A(23,27,31) 111.2956 estimate D2E/DX2 ! ! A75 A(26,27,31) 110.4299 estimate D2E/DX2 ! ! A76 A(23,33,24) 115.2744 estimate D2E/DX2 ! ! A77 A(23,33,93) 97.8368 estimate D2E/DX2 ! ! A78 A(24,33,93) 107.1152 estimate D2E/DX2 ! ! A79 A(24,34,46) 121.8114 estimate D2E/DX2 ! ! A80 A(25,35,36) 107.0778 estimate D2E/DX2 ! ! A81 A(26,37,38) 106.7434 estimate D2E/DX2 ! ! A82 A(23,39,40) 113.8715 estimate D2E/DX2 ! ! A83 A(23,39,41) 127.3965 estimate D2E/DX2 ! ! A84 A(40,39,41) 118.7316 estimate D2E/DX2 ! ! A85 A(39,40,89) 119.4663 estimate D2E/DX2 ! ! A86 A(46,42,47) 108.2422 estimate D2E/DX2 ! ! A87 A(46,42,52) 113.5587 estimate D2E/DX2 ! ! A88 A(46,42,58) 111.6869 estimate D2E/DX2 ! ! A89 A(47,42,52) 108.0633 estimate D2E/DX2 ! ! A90 A(47,42,58) 107.1011 estimate D2E/DX2 ! ! A91 A(52,42,58) 107.939 estimate D2E/DX2 ! ! A92 A(44,43,51) 110.4179 estimate D2E/DX2 ! ! A93 A(44,43,52) 116.4408 estimate D2E/DX2 ! ! A94 A(44,43,53) 112.4256 estimate D2E/DX2 ! ! A95 A(51,43,52) 106.6025 estimate D2E/DX2 ! ! A96 A(51,43,53) 114.2071 estimate D2E/DX2 ! ! A97 A(52,43,53) 96.0814 estimate D2E/DX2 ! ! A98 A(43,44,45) 109.9245 estimate D2E/DX2 ! ! A99 A(43,44,48) 108.0198 estimate D2E/DX2 ! ! A100 A(43,44,54) 113.441 estimate D2E/DX2 ! ! A101 A(45,44,48) 110.064 estimate D2E/DX2 ! ! A102 A(45,44,54) 106.2907 estimate D2E/DX2 ! ! A103 A(48,44,54) 109.0837 estimate D2E/DX2 ! ! A104 A(44,45,46) 113.2718 estimate D2E/DX2 ! ! A105 A(44,45,49) 109.4146 estimate D2E/DX2 ! ! A106 A(44,45,56) 111.1063 estimate D2E/DX2 ! ! A107 A(46,45,49) 108.6829 estimate D2E/DX2 ! ! A108 A(46,45,56) 112.5783 estimate D2E/DX2 ! ! A109 A(49,45,56) 101.0293 estimate D2E/DX2 ! ! A110 A(34,46,42) 106.6393 estimate D2E/DX2 ! ! A111 A(34,46,45) 111.0978 estimate D2E/DX2 ! ! A112 A(34,46,50) 112.1673 estimate D2E/DX2 ! ! A113 A(42,46,45) 110.7422 estimate D2E/DX2 ! ! A114 A(42,46,50) 108.166 estimate D2E/DX2 ! ! A115 A(45,46,50) 108.0081 estimate D2E/DX2 ! ! A116 A(42,52,43) 116.3231 estimate D2E/DX2 ! ! A117 A(43,53,69) 115.937 estimate D2E/DX2 ! ! A118 A(44,54,55) 106.6778 estimate D2E/DX2 ! ! A119 A(45,56,57) 108.0965 estimate D2E/DX2 ! ! A120 A(42,58,59) 129.2611 estimate D2E/DX2 ! ! A121 A(42,58,60) 124.3419 estimate D2E/DX2 ! ! A122 A(59,58,60) 106.3445 estimate D2E/DX2 ! ! A123 A(58,59,61) 123.0371 estimate D2E/DX2 ! ! A124 A(59,61,62) 102.2317 estimate D2E/DX2 ! ! A125 A(59,61,63) 112.5714 estimate D2E/DX2 ! ! A126 A(59,61,64) 111.5219 estimate D2E/DX2 ! ! A127 A(62,61,63) 110.2917 estimate D2E/DX2 ! ! A128 A(62,61,64) 109.775 estimate D2E/DX2 ! ! A129 A(63,61,64) 110.1861 estimate D2E/DX2 ! ! A130 A(69,65,70) 107.4951 estimate D2E/DX2 ! ! A131 A(69,65,75) 112.0923 estimate D2E/DX2 ! ! A132 A(69,65,82) 113.8564 estimate D2E/DX2 ! ! A133 A(70,65,75) 109.4542 estimate D2E/DX2 ! ! A134 A(70,65,82) 107.4046 estimate D2E/DX2 ! ! A135 A(75,65,82) 106.401 estimate D2E/DX2 ! ! A136 A(67,66,74) 111.8062 estimate D2E/DX2 ! ! A137 A(67,66,75) 114.0655 estimate D2E/DX2 ! ! A138 A(67,66,76) 109.2411 estimate D2E/DX2 ! ! A139 A(74,66,75) 101.6242 estimate D2E/DX2 ! ! A140 A(74,66,76) 113.4642 estimate D2E/DX2 ! ! A141 A(75,66,76) 106.4427 estimate D2E/DX2 ! ! A142 A(66,67,68) 110.0008 estimate D2E/DX2 ! ! A143 A(66,67,71) 108.8439 estimate D2E/DX2 ! ! A144 A(66,67,78) 112.1952 estimate D2E/DX2 ! ! A145 A(68,67,71) 110.6059 estimate D2E/DX2 ! ! A146 A(68,67,78) 113.063 estimate D2E/DX2 ! ! A147 A(71,67,78) 101.8109 estimate D2E/DX2 ! ! A148 A(67,68,69) 109.1777 estimate D2E/DX2 ! ! A149 A(67,68,72) 111.175 estimate D2E/DX2 ! ! A150 A(67,68,80) 113.7953 estimate D2E/DX2 ! ! A151 A(69,68,72) 109.0132 estimate D2E/DX2 ! ! A152 A(69,68,80) 111.7757 estimate D2E/DX2 ! ! A153 A(72,68,80) 101.6585 estimate D2E/DX2 ! ! A154 A(53,69,65) 109.0584 estimate D2E/DX2 ! ! A155 A(53,69,68) 110.8618 estimate D2E/DX2 ! ! A156 A(53,69,73) 110.7768 estimate D2E/DX2 ! ! A157 A(65,69,68) 106.9823 estimate D2E/DX2 ! ! A158 A(65,69,73) 109.1158 estimate D2E/DX2 ! ! A159 A(68,69,73) 109.9502 estimate D2E/DX2 ! ! A160 A(65,75,66) 115.4258 estimate D2E/DX2 ! ! A161 A(66,76,77) 108.3025 estimate D2E/DX2 ! ! A162 A(67,78,79) 108.0899 estimate D2E/DX2 ! ! A163 A(68,80,81) 108.5226 estimate D2E/DX2 ! ! A164 A(65,82,83) 112.9431 estimate D2E/DX2 ! ! A165 A(65,82,84) 127.5197 estimate D2E/DX2 ! ! A166 A(83,82,84) 119.4765 estimate D2E/DX2 ! ! A167 A(82,83,85) 118.9201 estimate D2E/DX2 ! ! A168 A(83,85,86) 111.7899 estimate D2E/DX2 ! ! A169 A(83,85,87) 102.08 estimate D2E/DX2 ! ! A170 A(83,85,88) 111.7025 estimate D2E/DX2 ! ! A171 A(86,85,87) 110.5852 estimate D2E/DX2 ! ! A172 A(86,85,88) 109.8741 estimate D2E/DX2 ! ! A173 A(87,85,88) 110.6074 estimate D2E/DX2 ! ! A174 A(40,89,90) 101.6928 estimate D2E/DX2 ! ! A175 A(40,89,91) 111.4655 estimate D2E/DX2 ! ! A176 A(40,89,92) 112.4528 estimate D2E/DX2 ! ! A177 A(90,89,91) 110.8731 estimate D2E/DX2 ! ! A178 A(90,89,92) 110.5543 estimate D2E/DX2 ! ! A179 A(91,89,92) 109.6105 estimate D2E/DX2 ! ! A180 A(10,93,11) 35.2462 estimate D2E/DX2 ! ! A181 A(10,93,17) 61.9253 estimate D2E/DX2 ! ! A182 A(10,93,22) 66.0091 estimate D2E/DX2 ! ! A183 A(10,93,33) 78.7618 estimate D2E/DX2 ! ! A184 A(11,93,17) 97.0041 estimate D2E/DX2 ! ! A185 A(11,93,22) 91.4525 estimate D2E/DX2 ! ! A186 A(11,93,33) 48.3653 estimate D2E/DX2 ! ! A187 A(17,93,22) 37.0756 estimate D2E/DX2 ! ! A188 A(17,93,33) 135.8825 estimate D2E/DX2 ! ! A189 A(22,93,33) 139.4638 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -11.5069 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 172.5338 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 169.5458 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -6.4134 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 17.3173 estimate D2E/DX2 ! ! D6 D(5,1,10,93) 117.3997 estimate D2E/DX2 ! ! D7 D(16,1,10,2) -163.5821 estimate D2E/DX2 ! ! D8 D(16,1,10,93) -63.4998 estimate D2E/DX2 ! ! D9 D(5,1,16,17) -51.5553 estimate D2E/DX2 ! ! D10 D(5,1,16,18) 135.2034 estimate D2E/DX2 ! ! D11 D(10,1,16,17) 129.3619 estimate D2E/DX2 ! ! D12 D(10,1,16,18) -43.8794 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 74.6129 estimate D2E/DX2 ! ! D14 D(9,2,3,6) -45.8728 estimate D2E/DX2 ! ! D15 D(9,2,3,12) -168.5941 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -49.5593 estimate D2E/DX2 ! ! D17 D(10,2,3,6) -170.045 estimate D2E/DX2 ! ! D18 D(10,2,3,12) 67.2337 estimate D2E/DX2 ! ! D19 D(11,2,3,4) -154.2486 estimate D2E/DX2 ! ! D20 D(11,2,3,6) 85.2657 estimate D2E/DX2 ! ! D21 D(11,2,3,12) -37.4556 estimate D2E/DX2 ! ! D22 D(3,2,10,1) 15.402 estimate D2E/DX2 ! ! D23 D(3,2,10,93) -75.9998 estimate D2E/DX2 ! ! D24 D(9,2,10,1) -110.7192 estimate D2E/DX2 ! ! D25 D(9,2,10,93) 157.879 estimate D2E/DX2 ! ! D26 D(11,2,10,1) 134.3312 estimate D2E/DX2 ! ! D27 D(11,2,10,93) 42.9294 estimate D2E/DX2 ! ! D28 D(3,2,11,27) -78.5702 estimate D2E/DX2 ! ! D29 D(3,2,11,93) 71.7678 estimate D2E/DX2 ! ! D30 D(9,2,11,27) 51.9808 estimate D2E/DX2 ! ! D31 D(9,2,11,93) -157.6813 estimate D2E/DX2 ! ! D32 D(10,2,11,27) 162.4389 estimate D2E/DX2 ! ! D33 D(10,2,11,93) -47.2232 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 51.9747 estimate D2E/DX2 ! ! D35 D(2,3,4,7) 172.4236 estimate D2E/DX2 ! ! D36 D(2,3,4,14) -74.789 estimate D2E/DX2 ! ! D37 D(6,3,4,5) 171.5612 estimate D2E/DX2 ! ! D38 D(6,3,4,7) -67.9899 estimate D2E/DX2 ! ! D39 D(6,3,4,14) 44.7975 estimate D2E/DX2 ! ! D40 D(12,3,4,5) -68.4462 estimate D2E/DX2 ! ! D41 D(12,3,4,7) 52.0028 estimate D2E/DX2 ! ! D42 D(12,3,4,14) 164.7902 estimate D2E/DX2 ! ! D43 D(2,3,12,13) 83.1225 estimate D2E/DX2 ! ! D44 D(4,3,12,13) -158.6631 estimate D2E/DX2 ! ! D45 D(6,3,12,13) -38.7256 estimate D2E/DX2 ! ! D46 D(3,4,5,1) -25.0934 estimate D2E/DX2 ! ! D47 D(3,4,5,8) 151.0254 estimate D2E/DX2 ! ! D48 D(7,4,5,1) -145.2877 estimate D2E/DX2 ! ! D49 D(7,4,5,8) 30.8311 estimate D2E/DX2 ! ! D50 D(14,4,5,1) 100.726 estimate D2E/DX2 ! ! D51 D(14,4,5,8) -83.1552 estimate D2E/DX2 ! ! D52 D(3,4,14,15) 73.8759 estimate D2E/DX2 ! ! D53 D(5,4,14,15) -49.8274 estimate D2E/DX2 ! ! D54 D(7,4,14,15) -168.5994 estimate D2E/DX2 ! ! D55 D(1,10,93,11) -148.0318 estimate D2E/DX2 ! ! D56 D(1,10,93,17) 25.8506 estimate D2E/DX2 ! ! D57 D(1,10,93,22) -15.3537 estimate D2E/DX2 ! ! D58 D(1,10,93,33) -174.8337 estimate D2E/DX2 ! ! D59 D(2,10,93,11) -30.5774 estimate D2E/DX2 ! ! D60 D(2,10,93,17) 143.3051 estimate D2E/DX2 ! ! D61 D(2,10,93,22) 102.1008 estimate D2E/DX2 ! ! D62 D(2,10,93,33) -57.3792 estimate D2E/DX2 ! ! D63 D(2,11,27,23) 155.974 estimate D2E/DX2 ! ! D64 D(2,11,27,26) -88.7417 estimate D2E/DX2 ! ! D65 D(2,11,27,31) 36.1901 estimate D2E/DX2 ! ! D66 D(93,11,27,23) 10.3322 estimate D2E/DX2 ! ! D67 D(93,11,27,26) 125.6165 estimate D2E/DX2 ! ! D68 D(93,11,27,31) -109.4517 estimate D2E/DX2 ! ! D69 D(2,11,93,10) 32.0149 estimate D2E/DX2 ! ! D70 D(2,11,93,17) 26.5788 estimate D2E/DX2 ! ! D71 D(2,11,93,22) -10.1972 estimate D2E/DX2 ! ! D72 D(2,11,93,33) 175.7347 estimate D2E/DX2 ! ! D73 D(27,11,93,10) -178.426 estimate D2E/DX2 ! ! D74 D(27,11,93,17) 176.1379 estimate D2E/DX2 ! ! D75 D(27,11,93,22) 139.3619 estimate D2E/DX2 ! ! D76 D(27,11,93,33) -34.7062 estimate D2E/DX2 ! ! D77 D(1,16,17,19) 10.61 estimate D2E/DX2 ! ! D78 D(1,16,17,93) -70.5606 estimate D2E/DX2 ! ! D79 D(18,16,17,19) -175.0203 estimate D2E/DX2 ! ! D80 D(18,16,17,93) 103.8091 estimate D2E/DX2 ! ! D81 D(16,17,19,20) 90.0439 estimate D2E/DX2 ! ! D82 D(16,17,19,21) -153.019 estimate D2E/DX2 ! ! D83 D(16,17,19,22) -32.724 estimate D2E/DX2 ! ! D84 D(93,17,19,20) 168.1486 estimate D2E/DX2 ! ! D85 D(93,17,19,21) -74.9143 estimate D2E/DX2 ! ! D86 D(93,17,19,22) 45.3808 estimate D2E/DX2 ! ! D87 D(16,17,93,10) 14.6192 estimate D2E/DX2 ! ! D88 D(16,17,93,11) 18.1716 estimate D2E/DX2 ! ! D89 D(16,17,93,22) 101.2664 estimate D2E/DX2 ! ! D90 D(16,17,93,33) -15.2269 estimate D2E/DX2 ! ! D91 D(19,17,93,10) -107.8634 estimate D2E/DX2 ! ! D92 D(19,17,93,11) -104.311 estimate D2E/DX2 ! ! D93 D(19,17,93,22) -21.2162 estimate D2E/DX2 ! ! D94 D(19,17,93,33) -137.7095 estimate D2E/DX2 ! ! D95 D(17,19,22,93) -48.752 estimate D2E/DX2 ! ! D96 D(20,19,22,93) -171.6377 estimate D2E/DX2 ! ! D97 D(21,19,22,93) 67.5317 estimate D2E/DX2 ! ! D98 D(19,22,93,10) 102.6589 estimate D2E/DX2 ! ! D99 D(19,22,93,11) 127.7714 estimate D2E/DX2 ! ! D100 D(19,22,93,17) 28.0549 estimate D2E/DX2 ! ! D101 D(19,22,93,33) 134.5969 estimate D2E/DX2 ! ! D102 D(28,23,27,11) 171.5994 estimate D2E/DX2 ! ! D103 D(28,23,27,26) 50.8055 estimate D2E/DX2 ! ! D104 D(28,23,27,31) -69.2683 estimate D2E/DX2 ! ! D105 D(33,23,27,11) 52.1281 estimate D2E/DX2 ! ! D106 D(33,23,27,26) -68.6658 estimate D2E/DX2 ! ! D107 D(33,23,27,31) 171.2604 estimate D2E/DX2 ! ! D108 D(39,23,27,11) -67.6898 estimate D2E/DX2 ! ! D109 D(39,23,27,26) 171.5163 estimate D2E/DX2 ! ! D110 D(39,23,27,31) 51.4425 estimate D2E/DX2 ! ! D111 D(27,23,33,24) 31.8569 estimate D2E/DX2 ! ! D112 D(27,23,33,93) -81.3157 estimate D2E/DX2 ! ! D113 D(28,23,33,24) -88.2294 estimate D2E/DX2 ! ! D114 D(28,23,33,93) 158.598 estimate D2E/DX2 ! ! D115 D(39,23,33,24) 156.1588 estimate D2E/DX2 ! ! D116 D(39,23,33,93) 42.9862 estimate D2E/DX2 ! ! D117 D(27,23,39,40) 167.4822 estimate D2E/DX2 ! ! D118 D(27,23,39,41) -12.2965 estimate D2E/DX2 ! ! D119 D(28,23,39,40) -71.1856 estimate D2E/DX2 ! ! D120 D(28,23,39,41) 109.0356 estimate D2E/DX2 ! ! D121 D(33,23,39,40) 44.4714 estimate D2E/DX2 ! ! D122 D(33,23,39,41) -135.3073 estimate D2E/DX2 ! ! D123 D(32,24,25,26) 69.829 estimate D2E/DX2 ! ! D124 D(32,24,25,29) -50.6069 estimate D2E/DX2 ! ! D125 D(32,24,25,35) -171.8601 estimate D2E/DX2 ! ! D126 D(33,24,25,26) -55.3164 estimate D2E/DX2 ! ! D127 D(33,24,25,29) -175.7523 estimate D2E/DX2 ! ! D128 D(33,24,25,35) 62.9945 estimate D2E/DX2 ! ! D129 D(34,24,25,26) -177.9067 estimate D2E/DX2 ! ! D130 D(34,24,25,29) 61.6574 estimate D2E/DX2 ! ! D131 D(34,24,25,35) -59.5958 estimate D2E/DX2 ! ! D132 D(25,24,33,23) 30.6741 estimate D2E/DX2 ! ! D133 D(25,24,33,93) 138.3218 estimate D2E/DX2 ! ! D134 D(32,24,33,23) -94.182 estimate D2E/DX2 ! ! D135 D(32,24,33,93) 13.4657 estimate D2E/DX2 ! ! D136 D(34,24,33,23) 160.3912 estimate D2E/DX2 ! ! D137 D(34,24,33,93) -91.9612 estimate D2E/DX2 ! ! D138 D(25,24,34,46) 87.3349 estimate D2E/DX2 ! ! D139 D(32,24,34,46) -154.5227 estimate D2E/DX2 ! ! D140 D(33,24,34,46) -40.7628 estimate D2E/DX2 ! ! D141 D(24,25,26,27) 14.9004 estimate D2E/DX2 ! ! D142 D(24,25,26,30) 133.133 estimate D2E/DX2 ! ! D143 D(24,25,26,37) -106.4376 estimate D2E/DX2 ! ! D144 D(29,25,26,27) 133.5845 estimate D2E/DX2 ! ! D145 D(29,25,26,30) -108.1829 estimate D2E/DX2 ! ! D146 D(29,25,26,37) 12.2464 estimate D2E/DX2 ! ! D147 D(35,25,26,27) -107.777 estimate D2E/DX2 ! ! D148 D(35,25,26,30) 10.4556 estimate D2E/DX2 ! ! D149 D(35,25,26,37) 130.8849 estimate D2E/DX2 ! ! D150 D(24,25,35,36) 69.4124 estimate D2E/DX2 ! ! D151 D(26,25,35,36) -169.9924 estimate D2E/DX2 ! ! D152 D(29,25,35,36) -50.7397 estimate D2E/DX2 ! ! D153 D(25,26,27,11) -74.2991 estimate D2E/DX2 ! ! D154 D(25,26,27,23) 40.1863 estimate D2E/DX2 ! ! D155 D(25,26,27,31) 160.8236 estimate D2E/DX2 ! ! D156 D(30,26,27,11) 166.0954 estimate D2E/DX2 ! ! D157 D(30,26,27,23) -79.4191 estimate D2E/DX2 ! ! D158 D(30,26,27,31) 41.2181 estimate D2E/DX2 ! ! D159 D(37,26,27,11) 49.0277 estimate D2E/DX2 ! ! D160 D(37,26,27,23) 163.5132 estimate D2E/DX2 ! ! D161 D(37,26,27,31) -75.8496 estimate D2E/DX2 ! ! D162 D(25,26,37,38) -69.3629 estimate D2E/DX2 ! ! D163 D(27,26,37,38) 166.8313 estimate D2E/DX2 ! ! D164 D(30,26,37,38) 51.1704 estimate D2E/DX2 ! ! D165 D(23,33,93,10) 71.6044 estimate D2E/DX2 ! ! D166 D(23,33,93,11) 51.2296 estimate D2E/DX2 ! ! D167 D(23,33,93,17) 98.2005 estimate D2E/DX2 ! ! D168 D(23,33,93,22) 42.083 estimate D2E/DX2 ! ! D169 D(24,33,93,10) -47.9554 estimate D2E/DX2 ! ! D170 D(24,33,93,11) -68.3303 estimate D2E/DX2 ! ! D171 D(24,33,93,17) -21.3594 estimate D2E/DX2 ! ! D172 D(24,33,93,22) -77.4769 estimate D2E/DX2 ! ! D173 D(24,34,46,42) 130.3985 estimate D2E/DX2 ! ! D174 D(24,34,46,45) -108.8372 estimate D2E/DX2 ! ! D175 D(24,34,46,50) 12.1607 estimate D2E/DX2 ! ! D176 D(23,39,40,89) -178.3553 estimate D2E/DX2 ! ! D177 D(41,39,40,89) 1.4442 estimate D2E/DX2 ! ! D178 D(39,40,89,90) 176.5248 estimate D2E/DX2 ! ! D179 D(39,40,89,91) -65.2884 estimate D2E/DX2 ! ! D180 D(39,40,89,92) 58.265 estimate D2E/DX2 ! ! D181 D(47,42,46,34) -173.9873 estimate D2E/DX2 ! ! D182 D(47,42,46,45) 65.021 estimate D2E/DX2 ! ! D183 D(47,42,46,50) -53.1552 estimate D2E/DX2 ! ! D184 D(52,42,46,34) 66.0209 estimate D2E/DX2 ! ! D185 D(52,42,46,45) -54.9708 estimate D2E/DX2 ! ! D186 D(52,42,46,50) -173.147 estimate D2E/DX2 ! ! D187 D(58,42,46,34) -56.3235 estimate D2E/DX2 ! ! D188 D(58,42,46,45) -177.3152 estimate D2E/DX2 ! ! D189 D(58,42,46,50) 64.5086 estimate D2E/DX2 ! ! D190 D(46,42,52,43) 45.6037 estimate D2E/DX2 ! ! D191 D(47,42,52,43) -74.4896 estimate D2E/DX2 ! ! D192 D(58,42,52,43) 169.9988 estimate D2E/DX2 ! ! D193 D(46,42,58,59) 106.9696 estimate D2E/DX2 ! ! D194 D(46,42,58,60) -76.0345 estimate D2E/DX2 ! ! D195 D(47,42,58,59) -134.6831 estimate D2E/DX2 ! ! D196 D(47,42,58,60) 42.3128 estimate D2E/DX2 ! ! D197 D(52,42,58,59) -18.5416 estimate D2E/DX2 ! ! D198 D(52,42,58,60) 158.4543 estimate D2E/DX2 ! ! D199 D(51,43,44,45) 69.8859 estimate D2E/DX2 ! ! D200 D(51,43,44,48) -50.2234 estimate D2E/DX2 ! ! D201 D(51,43,44,54) -171.2735 estimate D2E/DX2 ! ! D202 D(52,43,44,45) -51.8243 estimate D2E/DX2 ! ! D203 D(52,43,44,48) -171.9335 estimate D2E/DX2 ! ! D204 D(52,43,44,54) 67.0164 estimate D2E/DX2 ! ! D205 D(53,43,44,45) -161.289 estimate D2E/DX2 ! ! D206 D(53,43,44,48) 78.6017 estimate D2E/DX2 ! ! D207 D(53,43,44,54) -42.4484 estimate D2E/DX2 ! ! D208 D(44,43,52,42) 8.9044 estimate D2E/DX2 ! ! D209 D(51,43,52,42) -114.7956 estimate D2E/DX2 ! ! D210 D(53,43,52,42) 127.6842 estimate D2E/DX2 ! ! D211 D(44,43,53,69) -115.7389 estimate D2E/DX2 ! ! D212 D(51,43,53,69) 11.0826 estimate D2E/DX2 ! ! D213 D(52,43,53,69) 122.3639 estimate D2E/DX2 ! ! D214 D(43,44,45,46) 38.2398 estimate D2E/DX2 ! ! D215 D(43,44,45,49) 159.6595 estimate D2E/DX2 ! ! D216 D(43,44,45,56) -89.6406 estimate D2E/DX2 ! ! D217 D(48,44,45,46) 157.1011 estimate D2E/DX2 ! ! D218 D(48,44,45,49) -81.4791 estimate D2E/DX2 ! ! D219 D(48,44,45,56) 29.2207 estimate D2E/DX2 ! ! D220 D(54,44,45,46) -84.9054 estimate D2E/DX2 ! ! D221 D(54,44,45,49) 36.5143 estimate D2E/DX2 ! ! D222 D(54,44,45,56) 147.2142 estimate D2E/DX2 ! ! D223 D(43,44,54,55) 69.8589 estimate D2E/DX2 ! ! D224 D(45,44,54,55) -169.2315 estimate D2E/DX2 ! ! D225 D(48,44,54,55) -50.5911 estimate D2E/DX2 ! ! D226 D(44,45,46,34) -108.2828 estimate D2E/DX2 ! ! D227 D(44,45,46,42) 10.0315 estimate D2E/DX2 ! ! D228 D(44,45,46,50) 128.3037 estimate D2E/DX2 ! ! D229 D(49,45,46,34) 129.8872 estimate D2E/DX2 ! ! D230 D(49,45,46,42) -111.7985 estimate D2E/DX2 ! ! D231 D(49,45,46,50) 6.4737 estimate D2E/DX2 ! ! D232 D(56,45,46,34) 18.8285 estimate D2E/DX2 ! ! D233 D(56,45,46,42) 137.1428 estimate D2E/DX2 ! ! D234 D(56,45,46,50) -104.585 estimate D2E/DX2 ! ! D235 D(44,45,56,57) 58.3839 estimate D2E/DX2 ! ! D236 D(46,45,56,57) -69.871 estimate D2E/DX2 ! ! D237 D(49,45,56,57) 174.3759 estimate D2E/DX2 ! ! D238 D(43,53,69,65) 145.5652 estimate D2E/DX2 ! ! D239 D(43,53,69,68) -96.8959 estimate D2E/DX2 ! ! D240 D(43,53,69,73) 25.4567 estimate D2E/DX2 ! ! D241 D(42,58,59,61) -20.8222 estimate D2E/DX2 ! ! D242 D(60,58,59,61) 161.7624 estimate D2E/DX2 ! ! D243 D(58,59,61,62) -163.7706 estimate D2E/DX2 ! ! D244 D(58,59,61,63) -45.45 estimate D2E/DX2 ! ! D245 D(58,59,61,64) 78.9957 estimate D2E/DX2 ! ! D246 D(70,65,69,53) -179.3539 estimate D2E/DX2 ! ! D247 D(70,65,69,68) 60.6826 estimate D2E/DX2 ! ! D248 D(70,65,69,73) -58.2268 estimate D2E/DX2 ! ! D249 D(75,65,69,53) 60.3267 estimate D2E/DX2 ! ! D250 D(75,65,69,68) -59.6368 estimate D2E/DX2 ! ! D251 D(75,65,69,73) -178.5463 estimate D2E/DX2 ! ! D252 D(82,65,69,53) -60.5171 estimate D2E/DX2 ! ! D253 D(82,65,69,68) 179.5193 estimate D2E/DX2 ! ! D254 D(82,65,69,73) 60.6099 estimate D2E/DX2 ! ! D255 D(69,65,75,66) 56.9142 estimate D2E/DX2 ! ! D256 D(70,65,75,66) -62.2597 estimate D2E/DX2 ! ! D257 D(82,65,75,66) -178.0227 estimate D2E/DX2 ! ! D258 D(69,65,82,83) -176.4535 estimate D2E/DX2 ! ! D259 D(69,65,82,84) 0.6675 estimate D2E/DX2 ! ! D260 D(70,65,82,83) -57.5651 estimate D2E/DX2 ! ! D261 D(70,65,82,84) 119.5559 estimate D2E/DX2 ! ! D262 D(75,65,82,83) 59.5708 estimate D2E/DX2 ! ! D263 D(75,65,82,84) -123.3082 estimate D2E/DX2 ! ! D264 D(74,66,67,68) 163.8399 estimate D2E/DX2 ! ! D265 D(74,66,67,71) 42.5103 estimate D2E/DX2 ! ! D266 D(74,66,67,78) -69.3795 estimate D2E/DX2 ! ! D267 D(75,66,67,68) 49.2348 estimate D2E/DX2 ! ! D268 D(75,66,67,71) -72.0947 estimate D2E/DX2 ! ! D269 D(75,66,67,78) 176.0155 estimate D2E/DX2 ! ! D270 D(76,66,67,68) -69.7268 estimate D2E/DX2 ! ! D271 D(76,66,67,71) 168.9436 estimate D2E/DX2 ! ! D272 D(76,66,67,78) 57.0538 estimate D2E/DX2 ! ! D273 D(67,66,75,65) -51.0585 estimate D2E/DX2 ! ! D274 D(74,66,75,65) -171.5371 estimate D2E/DX2 ! ! D275 D(76,66,75,65) 69.4794 estimate D2E/DX2 ! ! D276 D(67,66,76,77) -163.2924 estimate D2E/DX2 ! ! D277 D(74,66,76,77) -37.8122 estimate D2E/DX2 ! ! D278 D(75,66,76,77) 73.1116 estimate D2E/DX2 ! ! D279 D(66,67,68,69) -53.9403 estimate D2E/DX2 ! ! D280 D(66,67,68,72) 66.3665 estimate D2E/DX2 ! ! D281 D(66,67,68,80) -179.5758 estimate D2E/DX2 ! ! D282 D(71,67,68,69) 66.3293 estimate D2E/DX2 ! ! D283 D(71,67,68,72) -173.3638 estimate D2E/DX2 ! ! D284 D(71,67,68,80) -59.3061 estimate D2E/DX2 ! ! D285 D(78,67,68,69) 179.7673 estimate D2E/DX2 ! ! D286 D(78,67,68,72) -59.9259 estimate D2E/DX2 ! ! D287 D(78,67,68,80) 54.1318 estimate D2E/DX2 ! ! D288 D(66,67,78,79) -65.334 estimate D2E/DX2 ! ! D289 D(68,67,78,79) 59.7802 estimate D2E/DX2 ! ! D290 D(71,67,78,79) 178.4537 estimate D2E/DX2 ! ! D291 D(67,68,69,53) -60.091 estimate D2E/DX2 ! ! D292 D(67,68,69,65) 58.7092 estimate D2E/DX2 ! ! D293 D(67,68,69,73) 177.0766 estimate D2E/DX2 ! ! D294 D(72,68,69,53) 178.284 estimate D2E/DX2 ! ! D295 D(72,68,69,65) -62.9158 estimate D2E/DX2 ! ! D296 D(72,68,69,73) 55.4516 estimate D2E/DX2 ! ! D297 D(80,68,69,53) 66.703 estimate D2E/DX2 ! ! D298 D(80,68,69,65) -174.4968 estimate D2E/DX2 ! ! D299 D(80,68,69,73) -56.1294 estimate D2E/DX2 ! ! D300 D(67,68,80,81) 41.4792 estimate D2E/DX2 ! ! D301 D(69,68,80,81) -82.7674 estimate D2E/DX2 ! ! D302 D(72,68,80,81) 161.0881 estimate D2E/DX2 ! ! D303 D(65,82,83,85) -179.9397 estimate D2E/DX2 ! ! D304 D(84,82,83,85) 2.6831 estimate D2E/DX2 ! ! D305 D(82,83,85,86) 60.8922 estimate D2E/DX2 ! ! D306 D(82,83,85,87) 179.1075 estimate D2E/DX2 ! ! D307 D(82,83,85,88) -62.6912 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 558 maximum allowed number of steps= 558. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:37:48 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320512 0.511865 1.996016 2 6 0 -5.261489 -0.963822 0.104308 3 6 0 -6.485177 -0.153892 -0.413968 4 6 0 -7.443207 0.120131 0.787379 5 6 0 -6.640844 0.732850 1.903342 6 1 0 -7.006886 -0.745950 -1.203651 7 1 0 -8.257056 0.814439 0.471301 8 1 0 -7.160606 1.411405 2.590097 9 1 0 -5.522760 -2.029941 0.305685 10 8 0 -4.629569 -0.435668 1.264401 11 8 0 -4.080630 -0.816196 -0.649297 12 8 0 -6.106561 1.110898 -0.910294 13 1 0 -5.813154 0.982611 -1.813035 14 8 0 -8.163698 -1.021709 1.165061 15 1 0 -7.574070 -1.612771 1.617553 16 6 0 -4.366122 1.221221 2.908893 17 8 0 -4.266963 2.586720 2.997889 18 8 0 -3.495457 0.733075 3.590712 19 6 0 -5.215132 3.435698 2.390739 20 1 0 -6.025070 3.638744 3.100193 21 1 0 -4.648180 4.352700 2.200725 22 1 0 -5.645695 3.049729 1.455827 23 6 0 -2.857524 -0.654348 -2.657313 24 6 0 -1.343896 -1.405922 -0.952275 25 6 0 -1.725955 -2.850033 -1.392352 26 6 0 -3.258504 -2.923445 -1.714322 27 6 0 -3.898097 -1.508993 -1.873949 28 1 0 -2.540221 -1.212193 -3.575126 29 1 0 -1.468865 -3.540138 -0.550316 30 1 0 -3.404189 -3.457061 -2.689602 31 1 0 -4.863871 -1.578656 -2.427339 32 1 0 -1.782986 -1.186742 0.055621 33 8 0 -1.692882 -0.391602 -1.872487 34 8 0 0.005300 -1.150028 -0.668251 35 8 0 -1.064802 -3.265911 -2.560719 36 1 0 -0.139170 -3.379507 -2.335400 37 8 0 -3.964606 -3.608669 -0.708054 38 1 0 -3.706752 -4.519389 -0.765213 39 6 0 -3.389199 0.717327 -3.094797 40 8 0 -2.427513 1.563368 -3.532697 41 8 0 -4.548564 1.102236 -3.081890 42 6 0 1.677384 0.496067 -1.156114 43 6 0 3.314352 -0.914604 -0.104799 44 6 0 3.378794 -1.630736 -1.484605 45 6 0 1.939866 -1.916275 -2.001280 46 6 0 0.929603 -0.762066 -1.687637 47 1 0 2.330528 0.889334 -1.977895 48 1 0 3.936519 -2.592311 -1.350082 49 1 0 1.967287 -2.077444 -3.106776 50 1 0 0.415145 -0.485082 -2.639911 51 1 0 2.948432 -1.618624 0.683495 52 8 0 2.497348 0.234131 -0.030389 53 8 0 4.518147 -0.262475 0.218060 54 8 0 4.012632 -0.866735 -2.483126 55 1 0 4.933807 -0.832310 -2.256224 56 8 0 1.481401 -3.171681 -1.557269 57 1 0 1.503534 -3.174886 -0.606094 58 6 0 0.702237 1.617731 -0.779341 59 8 0 0.334458 2.063806 0.457849 60 8 0 0.131977 2.332135 -1.584907 61 6 0 0.475514 1.289930 1.626580 62 1 0 -0.172709 1.818025 2.334236 63 1 0 0.130741 0.258531 1.492235 64 1 0 1.511837 1.298762 1.993523 65 6 0 6.740493 -0.639465 1.118381 66 6 0 6.811563 1.608948 1.951928 67 6 0 5.312432 1.555928 2.383708 68 6 0 4.881592 0.084003 2.627304 69 6 0 5.212650 -0.763295 1.359969 70 1 0 7.259093 -1.049899 2.023341 71 1 0 4.689505 2.020117 1.581705 72 1 0 5.414855 -0.352182 3.505993 73 1 0 4.956452 -1.836058 1.540837 74 1 0 7.076470 2.590628 1.495442 75 8 0 7.143202 0.713361 0.912751 76 8 0 7.617392 1.266272 3.041929 77 1 0 8.503705 1.546931 2.856771 78 8 0 5.046177 2.392817 3.473796 79 1 0 5.521819 2.058642 4.225399 80 8 0 3.540584 -0.056708 3.011287 81 1 0 3.010240 0.536911 2.484094 82 6 0 7.242434 -1.429947 -0.095860 83 8 0 8.590892 -1.371022 -0.245289 84 8 0 6.583992 -2.107296 -0.863001 85 6 0 9.189528 -2.055936 -1.327997 86 1 0 8.828353 -1.685337 -2.293027 87 1 0 10.247153 -1.814199 -1.194916 88 1 0 9.029925 -3.137309 -1.261096 89 6 0 -2.782834 2.875128 -3.933004 90 1 0 -1.805359 3.309602 -4.161465 91 1 0 -3.422106 2.863472 -4.822131 92 1 0 -3.276858 3.438323 -3.131717 93 19 0 -2.912402 2.183241 -0.090668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943040 0.0261709 0.0236615 Leave Link 202 at Thu Oct 23 05:37:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8900.3202415431 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:37:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 790 795 801 810 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:37:51 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:37:51 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.72265565514 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 23 05:38:07 2014, MaxMem= 1048576000 cpu: 130.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3494.90167134181 DIIS: error= 2.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3494.90167134181 IErMin= 1 ErrMin= 2.07D-02 ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00 IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 GapD= 0.135 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.82D-03 MaxDP=2.02D-01 OVMax= 2.31D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-03 CP: 9.95D-01 E= -3495.16512329692 Delta-E= -0.263451955116 Rises=F Damp=T DIIS: error= 8.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3495.16512329692 IErMin= 2 ErrMin= 8.72D-03 ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 1.38D+00 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02 Coeff-Com: 0.220D+00 0.780D+00 Coeff-En: 0.362D+00 0.638D+00 Coeff: 0.233D+00 0.767D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=6.73D-02 DE=-2.63D-01 OVMax= 2.17D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.40D-04 CP: 9.91D-01 7.18D-01 E= -3495.82704092833 Delta-E= -0.661917631405 Rises=F Damp=F DIIS: error= 9.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.82704092833 IErMin= 2 ErrMin= 8.72D-03 ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 2.15D-01 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.77D-02 Coeff-Com: 0.659D-01 0.451D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.594D-01 0.407D+00 0.534D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=5.44D-04 MaxDP=6.00D-02 DE=-6.62D-01 OVMax= 8.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-04 CP: 9.94D-01 7.95D-01 4.30D-01 E= -3495.91777919296 Delta-E= -0.090738264635 Rises=F Damp=F DIIS: error= 5.37D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.91777919296 IErMin= 4 ErrMin= 5.37D-03 ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-02 BMatP= 1.48D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02 Coeff-Com: 0.672D-02 0.126D+00 0.356D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.244D+00 0.756D+00 Coeff: 0.636D-02 0.119D+00 0.350D+00 0.524D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=2.56D-02 DE=-9.07D-02 OVMax= 4.15D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 9.94D-01 7.75D-01 5.70D-01 5.06D-01 E= -3495.94784489183 Delta-E= -0.030065698866 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.94784489183 IErMin= 5 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 4.25D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.191D-03 0.252D-01 0.146D+00 0.304D+00 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.110D-01 0.989D+00 Coeff: -0.189D-03 0.248D-01 0.144D+00 0.300D+00 0.531D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=6.38D-03 DE=-3.01D-02 OVMax= 1.38D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-05 CP: 9.93D-01 7.76D-01 5.80D-01 5.75D-01 5.15D-01 E= -3495.95007943395 Delta-E= -0.002234542122 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.95007943395 IErMin= 6 ErrMin= 3.97D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: -0.600D-03 0.180D-02 0.456D-01 0.114D+00 0.287D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.598D-03 0.180D-02 0.454D-01 0.113D+00 0.286D+00 0.554D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.00D-03 DE=-2.23D-03 OVMax= 3.57D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 9.93D-01 7.76D-01 5.79D-01 5.81D-01 5.71D-01 CP: 6.10D-01 E= -3495.95020978101 Delta-E= -0.000130347054 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.95020978101 IErMin= 7 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.353D-03-0.105D-02 0.180D-01 0.492D-01 0.148D+00 0.370D+00 Coeff-Com: 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.131D+00 Coeff-En: 0.869D+00 Coeff: -0.352D-03-0.105D-02 0.180D-01 0.491D-01 0.148D+00 0.369D+00 Coeff: 0.417D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=8.44D-04 DE=-1.30D-04 OVMax= 1.53D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 9.93D-01 7.75D-01 5.79D-01 5.82D-01 5.74D-01 CP: 6.45D-01 4.81D-01 E= -3495.95024043780 Delta-E= -0.000030656796 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.95024043780 IErMin= 8 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 4.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-04-0.838D-03 0.501D-02 0.140D-01 0.518D-01 0.144D+00 Coeff-Com: 0.238D+00 0.549D+00 Coeff: -0.751D-04-0.838D-03 0.501D-02 0.140D-01 0.518D-01 0.144D+00 Coeff: 0.238D+00 0.549D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.56D-04 DE=-3.07D-05 OVMax= 3.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.93D-01 7.75D-01 5.79D-01 5.81D-01 5.78D-01 CP: 6.48D-01 5.27D-01 6.32D-01 E= -3495.95024224090 Delta-E= -0.000001803093 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.95024224090 IErMin= 9 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.311D-03 0.592D-03 0.129D-02 0.101D-01 0.305D-01 Coeff-Com: 0.739D-01 0.294D+00 0.590D+00 Coeff: 0.179D-04-0.311D-03 0.592D-03 0.129D-02 0.101D-01 0.305D-01 Coeff: 0.739D-01 0.294D+00 0.590D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=5.38D-05 DE=-1.80D-06 OVMax= 7.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 9.93D-01 7.75D-01 5.79D-01 5.81D-01 5.78D-01 CP: 6.50D-01 5.32D-01 6.75D-01 6.74D-01 E= -3495.95024241951 Delta-E= -0.000000178612 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.95024241951 IErMin=10 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.103D-03-0.602D-04-0.461D-03 0.136D-02 0.439D-02 Coeff-Com: 0.195D-01 0.112D+00 0.324D+00 0.538D+00 Coeff: 0.158D-04-0.103D-03-0.602D-04-0.461D-03 0.136D-02 0.439D-02 Coeff: 0.195D-01 0.112D+00 0.324D+00 0.538D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=2.06D-05 DE=-1.79D-07 OVMax= 2.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.93D-01 7.75D-01 5.79D-01 5.81D-01 5.78D-01 CP: 6.50D-01 5.33D-01 6.89D-01 7.06D-01 6.72D-01 E= -3495.95024243971 Delta-E= -0.000000020204 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.95024243971 IErMin=11 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-05-0.223D-04-0.949D-04-0.401D-03-0.305D-03-0.855D-03 Coeff-Com: 0.279D-02 0.300D-01 0.111D+00 0.287D+00 0.571D+00 Coeff: 0.675D-05-0.223D-04-0.949D-04-0.401D-03-0.305D-03-0.855D-03 Coeff: 0.279D-02 0.300D-01 0.111D+00 0.287D+00 0.571D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=7.13D-06 DE=-2.02D-08 OVMax= 1.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 9.93D-01 7.75D-01 5.79D-01 5.81D-01 5.78D-01 CP: 6.50D-01 5.33D-01 6.89D-01 7.23D-01 7.32D-01 CP: 6.69D-01 E= -3495.95024244084 Delta-E= -0.000000001124 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.95024244084 IErMin=12 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-05-0.222D-05-0.586D-04-0.216D-03-0.392D-03-0.121D-02 Coeff-Com: -0.801D-03 0.517D-02 0.320D-01 0.123D+00 0.387D+00 0.455D+00 Coeff: 0.224D-05-0.222D-05-0.586D-04-0.216D-03-0.392D-03-0.121D-02 Coeff: -0.801D-03 0.517D-02 0.320D-01 0.123D+00 0.387D+00 0.455D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.92D-06 DE=-1.12D-09 OVMax= 6.97D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.93D-01 7.75D-01 5.79D-01 5.81D-01 5.78D-01 CP: 6.50D-01 5.33D-01 6.90D-01 7.24D-01 7.37D-01 CP: 7.50D-01 5.71D-01 E= -3495.95024244154 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.95024244154 IErMin=13 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-06 0.155D-05-0.143D-04-0.496D-04-0.135D-03-0.445D-03 Coeff-Com: -0.693D-03-0.123D-02 0.112D-02 0.227D-01 0.117D+00 0.215D+00 Coeff-Com: 0.646D+00 Coeff: 0.135D-06 0.155D-05-0.143D-04-0.496D-04-0.135D-03-0.445D-03 Coeff: -0.693D-03-0.123D-02 0.112D-02 0.227D-01 0.117D+00 0.215D+00 Coeff: 0.646D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=7.27D-07 DE=-7.02D-10 OVMax= 1.32D-06 SCF Done: E(RB3LYP) = -3495.95024244 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0074 KE= 3.470159457901D+03 PE=-2.597000849553D+04 EE= 1.010357855364D+04 Leave Link 502 at Thu Oct 23 05:44:03 2014, MaxMem= 1048576000 cpu: 2837.9 (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 -- -129.92180 -19.31713 -19.30455 -19.30061 -19.29175 Alpha occ. eigenvalues -- -19.29149 -19.28854 -19.27952 -19.27412 -19.26962 Alpha occ. eigenvalues -- -19.25951 -19.25844 -19.25688 -19.25592 -19.24567 Alpha occ. eigenvalues -- -19.24359 -19.23844 -19.23549 -19.23238 -19.23102 Alpha occ. eigenvalues -- -19.23100 -19.22869 -19.22097 -19.21829 -19.21320 Alpha occ. eigenvalues -- -13.35551 -10.69747 -10.69738 -10.69717 -10.45436 Alpha occ. eigenvalues -- -10.42892 -10.42167 -10.41328 -10.40248 -10.39610 Alpha occ. eigenvalues -- -10.38855 -10.38372 -10.38049 -10.37617 -10.36243 Alpha occ. eigenvalues -- -10.36045 -10.35778 -10.35609 -10.35533 -10.35233 Alpha occ. eigenvalues -- -10.35147 -10.34910 -10.34665 -10.34642 -10.33477 Alpha occ. eigenvalues -- -10.33389 -10.33105 -10.32759 -10.31583 -10.31446 Alpha occ. eigenvalues -- -10.30759 -10.30188 -1.51881 -1.23687 -1.22549 Alpha occ. eigenvalues -- -1.21168 -1.20799 -1.20175 -1.18031 -1.17578 Alpha occ. eigenvalues -- -1.15769 -1.15320 -1.15220 -1.14793 -1.13989 Alpha occ. eigenvalues -- -1.13931 -1.13023 -1.12773 -1.11883 -1.11695 Alpha occ. eigenvalues -- -1.11344 -1.11247 -1.10690 -1.10338 -1.09034 Alpha occ. eigenvalues -- -1.08656 -1.07870 -0.92730 -0.90797 -0.90046 Alpha occ. eigenvalues -- -0.88498 -0.88381 -0.88196 -0.88037 -0.87496 Alpha occ. eigenvalues -- -0.86765 -0.84797 -0.83895 -0.83638 -0.83025 Alpha occ. eigenvalues -- -0.81713 -0.79379 -0.78977 -0.78477 -0.77882 Alpha occ. eigenvalues -- -0.76723 -0.75937 -0.73557 -0.73168 -0.71896 Alpha occ. eigenvalues -- -0.71144 -0.69912 -0.69066 -0.67806 -0.67733 Alpha occ. eigenvalues -- -0.67339 -0.66854 -0.65667 -0.65297 -0.64509 Alpha occ. eigenvalues -- -0.64291 -0.64055 -0.63665 -0.63267 -0.62757 Alpha occ. eigenvalues -- -0.62421 -0.62333 -0.61488 -0.61100 -0.61013 Alpha occ. eigenvalues -- -0.60638 -0.60121 -0.59976 -0.59546 -0.59435 Alpha occ. eigenvalues -- -0.59024 -0.59006 -0.58213 -0.57789 -0.57613 Alpha occ. eigenvalues -- -0.57406 -0.57269 -0.57188 -0.56299 -0.56062 Alpha occ. eigenvalues -- -0.55658 -0.55400 -0.55128 -0.54602 -0.54223 Alpha occ. eigenvalues -- -0.53805 -0.53528 -0.53325 -0.53207 -0.52899 Alpha occ. eigenvalues -- -0.52557 -0.52393 -0.52182 -0.51831 -0.51390 Alpha occ. eigenvalues -- -0.51165 -0.50999 -0.50859 -0.50748 -0.49349 Alpha occ. eigenvalues -- -0.48917 -0.48469 -0.48106 -0.48083 -0.47642 Alpha occ. eigenvalues -- -0.47413 -0.47017 -0.46906 -0.46644 -0.46527 Alpha occ. eigenvalues -- -0.46088 -0.45980 -0.45652 -0.45277 -0.45176 Alpha occ. eigenvalues -- -0.44584 -0.44170 -0.44086 -0.43720 -0.43550 Alpha occ. eigenvalues -- -0.42834 -0.42733 -0.41965 -0.41792 -0.41559 Alpha occ. eigenvalues -- -0.40789 -0.40400 -0.40023 -0.39761 -0.39634 Alpha occ. eigenvalues -- -0.39560 -0.39492 -0.39044 -0.38901 -0.38493 Alpha occ. eigenvalues -- -0.38224 -0.37855 -0.37713 -0.37096 -0.36826 Alpha occ. eigenvalues -- -0.36690 -0.36328 -0.36093 -0.35120 -0.34936 Alpha occ. eigenvalues -- -0.34766 -0.34414 -0.32569 -0.31999 Alpha virt. eigenvalues -- -0.15297 -0.14082 -0.12865 -0.10930 -0.08690 Alpha virt. eigenvalues -- -0.07898 -0.07712 -0.07367 -0.06767 -0.05518 Alpha virt. eigenvalues -- -0.04977 -0.04065 -0.03710 -0.02883 -0.02302 Alpha virt. eigenvalues -- -0.01573 -0.01126 -0.00878 -0.00460 0.00229 Alpha virt. eigenvalues -- 0.00311 0.00439 0.00696 0.01344 0.01474 Alpha virt. eigenvalues -- 0.01859 0.01983 0.02289 0.02691 0.02826 Alpha virt. eigenvalues -- 0.03349 0.03508 0.03906 0.04157 0.04163 Alpha virt. eigenvalues -- 0.04996 0.05209 0.05306 0.05550 0.05836 Alpha virt. eigenvalues -- 0.05948 0.06254 0.06534 0.06634 0.06902 Alpha virt. eigenvalues -- 0.07082 0.07444 0.07635 0.07699 0.08006 Alpha virt. eigenvalues -- 0.08271 0.08282 0.08445 0.08820 0.08951 Alpha virt. eigenvalues -- 0.09232 0.09479 0.09582 0.09672 0.09992 Alpha virt. eigenvalues -- 0.10179 0.10295 0.10554 0.10752 0.11007 Alpha virt. eigenvalues -- 0.11355 0.11540 0.11605 0.11931 0.12200 Alpha virt. eigenvalues -- 0.12828 0.13082 0.13322 0.13485 0.13752 Alpha virt. eigenvalues -- 0.13972 0.14654 0.14858 0.15288 0.15648 Alpha virt. eigenvalues -- 0.16013 0.16164 0.16392 0.17239 0.17446 Alpha virt. eigenvalues -- 0.17638 0.17737 0.18234 0.18708 0.18832 Alpha virt. eigenvalues -- 0.19574 0.20102 0.20606 0.21138 0.21786 Alpha virt. eigenvalues -- 0.22451 0.22824 0.23073 0.23193 0.23769 Alpha virt. eigenvalues -- 0.24045 0.25161 0.25330 0.25989 0.26624 Alpha virt. eigenvalues -- 0.27625 0.28046 0.29306 0.29549 0.30965 Alpha virt. eigenvalues -- 0.32256 0.32685 0.33128 0.37043 0.38968 Alpha virt. eigenvalues -- 0.40012 0.40748 0.41266 0.41432 0.42209 Alpha virt. eigenvalues -- 0.42800 0.43102 0.43620 0.43746 0.44029 Alpha virt. eigenvalues -- 0.44420 0.45009 0.45238 0.45417 0.45738 Alpha virt. eigenvalues -- 0.45953 0.46360 0.46566 0.47109 0.47242 Alpha virt. eigenvalues -- 0.47590 0.48187 0.48338 0.48393 0.48772 Alpha virt. eigenvalues -- 0.49229 0.49638 0.49786 0.50011 0.50339 Alpha virt. eigenvalues -- 0.50629 0.50721 0.50866 0.51299 0.51719 Alpha virt. eigenvalues -- 0.51829 0.52253 0.52347 0.52745 0.53241 Alpha virt. eigenvalues -- 0.53652 0.53863 0.54519 0.54916 0.55135 Alpha virt. eigenvalues -- 0.55536 0.55857 0.56183 0.56653 0.57309 Alpha virt. eigenvalues -- 0.57479 0.57645 0.58206 0.58347 0.59854 Alpha virt. eigenvalues -- 0.60023 0.60493 0.60936 0.61465 0.61769 Alpha virt. eigenvalues -- 0.62550 0.63435 0.63719 0.64125 0.64373 Alpha virt. eigenvalues -- 0.64750 0.65281 0.65511 0.66092 0.66693 Alpha virt. eigenvalues -- 0.66955 0.67540 0.68341 0.69175 0.70040 Alpha virt. eigenvalues -- 0.70107 0.70168 0.70864 0.71251 0.71552 Alpha virt. eigenvalues -- 0.71721 0.72318 0.72895 0.72948 0.73334 Alpha virt. eigenvalues -- 0.73817 0.74115 0.74245 0.74537 0.75015 Alpha virt. eigenvalues -- 0.75377 0.75621 0.75889 0.76080 0.76383 Alpha virt. eigenvalues -- 0.76619 0.76838 0.77526 0.77616 0.78003 Alpha virt. eigenvalues -- 0.78163 0.78237 0.78699 0.79179 0.79280 Alpha virt. eigenvalues -- 0.79471 0.79673 0.79933 0.80244 0.80758 Alpha virt. eigenvalues -- 0.81176 0.81693 0.81782 0.82133 0.82255 Alpha virt. eigenvalues -- 0.82634 0.82662 0.83418 0.84162 0.84283 Alpha virt. eigenvalues -- 0.84461 0.84858 0.85397 0.85474 0.85728 Alpha virt. eigenvalues -- 0.86226 0.86733 0.87089 0.87546 0.88135 Alpha virt. eigenvalues -- 0.88716 0.89271 0.89524 0.89927 0.90145 Alpha virt. eigenvalues -- 0.90637 0.90676 0.91248 0.91599 0.92210 Alpha virt. eigenvalues -- 0.92850 0.93403 0.93879 0.94031 0.94380 Alpha virt. eigenvalues -- 0.94957 0.95245 0.95845 0.95986 0.96466 Alpha virt. eigenvalues -- 0.96734 0.97216 0.97398 0.97767 0.98200 Alpha virt. eigenvalues -- 0.98526 0.98753 0.99594 0.99787 1.00239 Alpha virt. eigenvalues -- 1.00295 1.01223 1.01439 1.02049 1.02212 Alpha virt. eigenvalues -- 1.02779 1.03289 1.04536 1.05131 1.05497 Alpha virt. eigenvalues -- 1.05782 1.06193 1.06829 1.07830 1.07957 Alpha virt. eigenvalues -- 1.08631 1.09169 1.09891 1.10072 1.10499 Alpha virt. eigenvalues -- 1.10956 1.11455 1.12150 1.12816 1.13456 Alpha virt. eigenvalues -- 1.14016 1.14363 1.15387 1.15631 1.16258 Alpha virt. eigenvalues -- 1.16562 1.17314 1.18070 1.18759 1.18834 Alpha virt. eigenvalues -- 1.18962 1.19657 1.20316 1.21340 1.21721 Alpha virt. eigenvalues -- 1.22150 1.23152 1.23523 1.25254 1.25662 Alpha virt. eigenvalues -- 1.26091 1.26656 1.26877 1.27794 1.27881 Alpha virt. eigenvalues -- 1.28683 1.29027 1.29654 1.30717 1.31056 Alpha virt. eigenvalues -- 1.31154 1.31447 1.31751 1.32285 1.32665 Alpha virt. eigenvalues -- 1.34768 1.35131 1.36121 1.36645 1.36728 Alpha virt. eigenvalues -- 1.37002 1.37893 1.39095 1.39804 1.40729 Alpha virt. eigenvalues -- 1.41116 1.41977 1.42341 1.42584 1.42993 Alpha virt. eigenvalues -- 1.43274 1.44384 1.44693 1.45358 1.45831 Alpha virt. eigenvalues -- 1.46756 1.47020 1.47695 1.47926 1.49074 Alpha virt. eigenvalues -- 1.49487 1.49671 1.50358 1.51132 1.51550 Alpha virt. eigenvalues -- 1.52031 1.52740 1.53272 1.53776 1.54449 Alpha virt. eigenvalues -- 1.55284 1.55780 1.55858 1.56520 1.56864 Alpha virt. eigenvalues -- 1.57318 1.57733 1.58219 1.59302 1.59833 Alpha virt. eigenvalues -- 1.60191 1.60383 1.60740 1.61257 1.61663 Alpha virt. eigenvalues -- 1.61988 1.62025 1.62496 1.63323 1.63373 Alpha virt. eigenvalues -- 1.64134 1.64519 1.64658 1.65350 1.66079 Alpha virt. eigenvalues -- 1.66181 1.66801 1.67132 1.67317 1.68037 Alpha virt. eigenvalues -- 1.68747 1.69235 1.70175 1.70311 1.71203 Alpha virt. eigenvalues -- 1.71255 1.71514 1.71707 1.72410 1.72715 Alpha virt. eigenvalues -- 1.73131 1.73786 1.74300 1.74549 1.74893 Alpha virt. eigenvalues -- 1.74988 1.75561 1.75814 1.76141 1.77145 Alpha virt. eigenvalues -- 1.77399 1.77690 1.77973 1.78167 1.78387 Alpha virt. eigenvalues -- 1.79374 1.79518 1.79964 1.80537 1.81153 Alpha virt. eigenvalues -- 1.81465 1.82098 1.83050 1.83807 1.84091 Alpha virt. eigenvalues -- 1.84384 1.84914 1.85584 1.85835 1.86868 Alpha virt. eigenvalues -- 1.87959 1.88410 1.88714 1.89572 1.89745 Alpha virt. eigenvalues -- 1.90143 1.90441 1.90527 1.90966 1.91697 Alpha virt. eigenvalues -- 1.92328 1.92950 1.93721 1.93931 1.94154 Alpha virt. eigenvalues -- 1.94927 1.95259 1.95662 1.96236 1.96585 Alpha virt. eigenvalues -- 1.97018 1.97348 1.97624 1.98432 1.98667 Alpha virt. eigenvalues -- 1.98876 1.99310 1.99739 2.00024 2.00515 Alpha virt. eigenvalues -- 2.00842 2.01141 2.02008 2.02293 2.03245 Alpha virt. eigenvalues -- 2.03377 2.04247 2.04593 2.05289 2.06021 Alpha virt. eigenvalues -- 2.06684 2.07201 2.07564 2.07746 2.08128 Alpha virt. eigenvalues -- 2.08291 2.08664 2.09006 2.09433 2.10451 Alpha virt. eigenvalues -- 2.10910 2.11977 2.12191 2.12745 2.13536 Alpha virt. eigenvalues -- 2.14033 2.14377 2.15526 2.15841 2.16142 Alpha virt. eigenvalues -- 2.16364 2.17632 2.17966 2.18659 2.19101 Alpha virt. eigenvalues -- 2.19397 2.20119 2.20373 2.21176 2.22295 Alpha virt. eigenvalues -- 2.22477 2.22973 2.23450 2.23678 2.24868 Alpha virt. eigenvalues -- 2.24974 2.26388 2.26842 2.27472 2.28598 Alpha virt. eigenvalues -- 2.29071 2.30547 2.30934 2.31536 2.31599 Alpha virt. eigenvalues -- 2.32813 2.32977 2.33482 2.34208 2.35391 Alpha virt. eigenvalues -- 2.35817 2.36523 2.36858 2.38057 2.39051 Alpha virt. eigenvalues -- 2.39629 2.40661 2.40868 2.41115 2.42111 Alpha virt. eigenvalues -- 2.42282 2.42943 2.43280 2.43477 2.44180 Alpha virt. eigenvalues -- 2.44955 2.45960 2.46905 2.47431 2.48104 Alpha virt. eigenvalues -- 2.48817 2.49138 2.49726 2.50137 2.50974 Alpha virt. eigenvalues -- 2.51398 2.51921 2.52766 2.53451 2.53565 Alpha virt. eigenvalues -- 2.53900 2.55610 2.56279 2.56730 2.56913 Alpha virt. eigenvalues -- 2.57205 2.57760 2.58147 2.59435 2.61094 Alpha virt. eigenvalues -- 2.61306 2.62824 2.63161 2.63862 2.65566 Alpha virt. eigenvalues -- 2.66023 2.66303 2.66974 2.67710 2.68252 Alpha virt. eigenvalues -- 2.68729 2.69870 2.70276 2.71717 2.72006 Alpha virt. eigenvalues -- 2.72720 2.78010 2.78606 2.79562 2.80061 Alpha virt. eigenvalues -- 2.80890 2.81933 2.82257 2.82967 2.83882 Alpha virt. eigenvalues -- 2.84827 2.85443 2.86036 2.86938 2.87929 Alpha virt. eigenvalues -- 2.88054 2.88454 2.89381 2.90289 2.90405 Alpha virt. eigenvalues -- 2.91940 2.93719 2.93880 2.94490 2.96881 Alpha virt. eigenvalues -- 2.98586 2.99050 3.00628 3.00976 3.02494 Alpha virt. eigenvalues -- 3.03235 3.05100 3.06744 3.07185 3.08088 Alpha virt. eigenvalues -- 3.10555 3.12332 3.67193 3.71824 3.75111 Alpha virt. eigenvalues -- 3.77593 3.78377 3.80486 3.81891 3.83029 Alpha virt. eigenvalues -- 3.89467 3.90120 3.90387 3.91263 3.93989 Alpha virt. eigenvalues -- 3.95610 3.98505 3.99205 4.01085 4.01825 Alpha virt. eigenvalues -- 4.05611 4.06814 4.07743 4.11386 4.13398 Alpha virt. eigenvalues -- 4.14396 4.16777 4.17670 4.18469 4.19918 Alpha virt. eigenvalues -- 4.20572 4.24018 4.24849 4.27254 4.28377 Alpha virt. eigenvalues -- 4.30035 4.33402 4.34357 4.34864 4.38036 Alpha virt. eigenvalues -- 4.40352 4.43230 4.44206 4.48651 4.52199 Alpha virt. eigenvalues -- 4.54963 4.55366 4.58441 4.58612 4.61911 Alpha virt. eigenvalues -- 4.63629 4.70624 4.81816 4.86700 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.284003 2 C 0.365795 3 C 0.010326 4 C 0.092311 5 C -0.194798 6 H 0.166876 7 H 0.186319 8 H 0.185202 9 H 0.188436 10 O -0.502107 11 O -0.511550 12 O -0.648761 13 H 0.461635 14 O -0.598653 15 H 0.402017 16 C 0.514256 17 O -0.415469 18 O -0.396518 19 C -0.283719 20 H 0.196271 21 H 0.184956 22 H 0.180841 23 C 0.056122 24 C 0.361611 25 C 0.044406 26 C 0.140016 27 C 0.048433 28 H 0.213587 29 H 0.146911 30 H 0.171146 31 H 0.172258 32 H 0.164818 33 O -0.511654 34 O -0.533248 35 O -0.662865 36 H 0.454209 37 O -0.629303 38 H 0.419734 39 C 0.601281 40 O -0.410472 41 O -0.490989 42 C 0.046035 43 C 0.352885 44 C 0.045660 45 C 0.096715 46 C 0.071309 47 H 0.216077 48 H 0.177323 49 H 0.188711 50 H 0.201078 51 H 0.133342 52 O -0.512933 53 O -0.484154 54 O -0.631569 55 H 0.429870 56 O -0.627097 57 H 0.413494 58 C 0.624624 59 O -0.448574 60 O -0.467022 61 C -0.250543 62 H 0.184238 63 H 0.185817 64 H 0.171713 65 C 0.046791 66 C 0.288574 67 C 0.081799 68 C 0.093657 69 C 0.089726 70 H 0.172116 71 H 0.159009 72 H 0.152190 73 H 0.149104 74 H 0.155247 75 O -0.480981 76 O -0.614212 77 H 0.418715 78 O -0.611641 79 H 0.406417 80 O -0.655296 81 H 0.434676 82 C 0.627503 83 O -0.436947 84 O -0.494727 85 C -0.217541 86 H 0.170751 87 H 0.178858 88 H 0.174007 89 C -0.236455 90 H 0.217264 91 H 0.202850 92 H 0.157319 93 K 0.630558 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284003 2 C 0.554231 3 C 0.177202 4 C 0.278630 5 C -0.009596 10 O -0.502107 11 O -0.511550 12 O -0.187126 14 O -0.196636 16 C 0.514256 17 O -0.415469 18 O -0.396518 19 C 0.278349 23 C 0.269708 24 C 0.526429 25 C 0.191317 26 C 0.311161 27 C 0.220691 33 O -0.511654 34 O -0.533248 35 O -0.208656 37 O -0.209569 39 C 0.601281 40 O -0.410472 41 O -0.490989 42 C 0.262112 43 C 0.486227 44 C 0.222983 45 C 0.285425 46 C 0.272388 52 O -0.512933 53 O -0.484154 54 O -0.201699 56 O -0.213604 58 C 0.624624 59 O -0.448574 60 O -0.467022 61 C 0.291226 65 C 0.218908 66 C 0.443822 67 C 0.240808 68 C 0.245847 69 C 0.238830 75 O -0.480981 76 O -0.195497 78 O -0.205225 80 O -0.220621 82 C 0.627503 83 O -0.436947 84 O -0.494727 85 C 0.306075 89 C 0.340979 93 K 0.630558 Electronic spatial extent (au): = 44307.5608 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2786 Y= 1.3631 Z= -3.3705 Tot= 7.2553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.6130 YY= -262.7538 ZZ= -298.1217 XY= -26.1769 XZ= 15.3826 YZ= 2.3415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 79.2165 YY= -21.9243 ZZ= -57.2922 XY= -26.1769 XZ= 15.3826 YZ= 2.3415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 533.0299 YYY= 26.6260 ZZZ= -28.8732 XYY= -121.0314 XXY= 58.3460 XXZ= 107.2400 XZZ= -11.7281 YZZ= 48.4532 YYZ= 21.7209 XYZ= -14.9356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33222.7135 YYYY= -5254.4485 ZZZZ= -7196.3648 XXXY= 148.9824 XXXZ= -1070.6972 YYYX= 957.8330 YYYZ= -1169.2395 ZZZX= -661.6965 ZZZY= -1245.9019 XXYY= -6738.5875 XXZZ= -7217.2379 YYZZ= -2100.8854 XXYZ= 258.8440 YYXZ= -346.7577 ZZXY= 269.9108 N-N= 8.900320241543D+03 E-N=-2.597000846521D+04 KE= 3.470159457901D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 05:44:04 2014, MaxMem= 1048576000 cpu: 4.1 (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 05:44:04 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:44:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:45:20 2014, MaxMem= 1048576000 cpu: 603.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.47018537D+00 5.36272152D-01-1.32606940D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299621 -0.004011860 0.006588089 2 6 0.012916941 -0.006977522 0.005070395 3 6 -0.005269048 -0.001674959 0.004915174 4 6 -0.009400665 0.002954121 -0.010238371 5 6 -0.003754896 0.008942005 0.001610001 6 1 0.003819644 0.004142627 0.011532272 7 1 0.016766574 -0.002579031 -0.000939287 8 1 0.007158009 -0.003118109 -0.004878348 9 1 0.004069466 0.011596911 -0.005901163 10 8 -0.023770377 0.024125207 0.032559532 11 8 0.000445437 -0.009772697 -0.033454091 12 8 -0.000332294 0.004205797 0.015628539 13 1 0.007521393 0.002260975 -0.016559338 14 8 -0.015279763 -0.002784624 -0.005224395 15 1 0.010581222 -0.015005156 0.012842004 16 6 0.032756239 0.013734387 0.034212914 17 8 -0.019067894 -0.006252674 -0.022631415 18 8 -0.004219857 -0.038693945 -0.009095681 19 6 -0.006277553 0.020111263 -0.003492109 20 1 -0.001019930 0.003101564 -0.002690683 21 1 -0.007067173 0.003944491 -0.000823156 22 1 0.002554935 -0.000375717 0.002509044 23 6 -0.001870419 -0.004588138 -0.014818074 24 6 0.003971666 0.005629583 0.024865725 25 6 0.001261129 0.000629450 -0.003142700 26 6 -0.004952783 0.000728268 -0.003079821 27 6 0.002130579 -0.000527909 -0.016012295 28 1 -0.006093147 0.005700217 0.008654197 29 1 -0.007547699 0.009873831 -0.004639072 30 1 0.009122157 0.009118170 0.009247710 31 1 0.012236703 -0.000118592 0.002926272 32 1 -0.004869798 -0.008493519 -0.016232681 33 8 -0.020936857 -0.000479868 -0.001576469 34 8 0.016758887 -0.007705527 0.004396942 35 8 -0.016360027 0.007371145 -0.010138082 36 1 0.019960523 -0.004073888 0.004788712 37 8 -0.012028808 0.020380360 0.006208661 38 1 0.003949967 -0.022503891 0.001573168 39 6 0.001271462 0.027838687 -0.014668247 40 8 0.003059868 -0.037978698 0.015545654 41 8 -0.002198192 -0.013335100 0.003058595 42 6 0.005834097 0.006626544 -0.003919228 43 6 0.007614887 0.016579165 0.007325023 44 6 -0.001138253 -0.007164769 0.000515257 45 6 0.009525670 -0.002901978 -0.021152841 46 6 -0.002886813 0.009313032 -0.014112793 47 1 -0.012482507 -0.003167173 0.007451025 48 1 -0.010558928 0.009967938 0.001563438 49 1 0.007168578 0.010574571 0.014246363 50 1 0.003649610 -0.002219240 0.017463241 51 1 0.010859296 0.004935639 -0.006810209 52 8 -0.039126256 -0.003458193 -0.013837245 53 8 0.020781370 -0.029709397 0.008021798 54 8 -0.021602460 0.004440463 -0.003117014 55 1 0.023885781 0.002305607 0.007157721 56 8 -0.003172340 -0.008913190 -0.007514098 57 1 -0.003756723 -0.002517552 0.020850599 58 6 -0.030229956 0.042147095 -0.006570681 59 8 0.013147558 -0.023474257 0.004368139 60 8 0.010512460 -0.018031735 -0.035908112 61 6 0.002299005 -0.003402946 0.023442555 62 1 0.003379051 -0.005843805 0.005795755 63 1 0.002295859 0.001539041 -0.000202908 64 1 -0.008824616 0.001327068 -0.000750815 65 6 0.003145018 -0.005416182 0.007658541 66 6 0.006691983 0.001211769 -0.009721448 67 6 -0.001225836 0.001513024 -0.008737238 68 6 0.008764225 -0.007525808 0.000562115 69 6 0.017454143 -0.006095802 0.006767109 70 1 -0.004823883 0.003713051 -0.010094691 71 1 0.010188957 -0.013604123 0.002339877 72 1 0.003579374 0.007143878 -0.013102595 73 1 0.003315676 0.012540982 -0.001331555 74 1 -0.005166196 -0.006367236 0.011413462 75 8 -0.012251061 -0.006280610 -0.019450638 76 8 -0.026603880 0.003413554 0.022484712 77 1 0.021044156 0.005374349 -0.004533930 78 8 -0.009070786 0.009968957 -0.007198669 79 1 0.012775981 -0.006471059 0.017627610 80 8 -0.005004928 -0.006754359 0.006760482 81 1 -0.006280477 0.008272467 -0.009575223 82 6 0.021810147 -0.012728358 -0.016460483 83 8 -0.021285432 0.018038926 0.026817852 84 8 -0.014104554 0.004441239 0.004507965 85 6 0.008882491 -0.002985237 -0.005461247 86 1 -0.000833934 -0.000604025 0.001113790 87 1 0.000198833 -0.003924781 -0.005670081 88 1 -0.001132711 0.001115699 -0.000233966 89 6 0.005407265 0.011084396 -0.008260693 90 1 -0.005329327 0.004978896 -0.000701991 91 1 -0.000354174 -0.000386422 0.002204902 92 1 -0.000595018 -0.001821788 -0.000675416 93 19 0.004933575 -0.006134961 -0.001851647 ------------------------------------------------------------------- Cartesian Forces: Max 0.042147095 RMS 0.012194516 Leave Link 716 at Thu Oct 23 05:45:20 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 0.062535553 RMS 0.008661475 Search for a local minimum. Step number 1 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86615D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00306 0.00325 0.00325 0.00345 Eigenvalues --- 0.00492 0.00563 0.00601 0.00601 0.00691 Eigenvalues --- 0.00735 0.00749 0.00787 0.01030 0.01093 Eigenvalues --- 0.01219 0.01236 0.01249 0.01299 0.01331 Eigenvalues --- 0.01353 0.01420 0.01470 0.01505 0.01532 Eigenvalues --- 0.01553 0.01575 0.01575 0.01582 0.01586 Eigenvalues --- 0.01594 0.01604 0.01620 0.01661 0.01666 Eigenvalues --- 0.01666 0.01694 0.01703 0.01716 0.02012 Eigenvalues --- 0.02061 0.02128 0.02147 0.02247 0.02305 Eigenvalues --- 0.02640 0.02731 0.02927 0.03113 0.03133 Eigenvalues --- 0.03194 0.03198 0.03574 0.03846 0.04080 Eigenvalues --- 0.04237 0.04298 0.04335 0.04373 0.04486 Eigenvalues --- 0.04546 0.04570 0.04584 0.04616 0.04634 Eigenvalues --- 0.04663 0.04667 0.04697 0.04772 0.04923 Eigenvalues --- 0.04951 0.05023 0.05049 0.05062 0.05219 Eigenvalues --- 0.05315 0.05369 0.05410 0.05520 0.05791 Eigenvalues --- 0.05800 0.06267 0.06286 0.06337 0.06374 Eigenvalues --- 0.06461 0.06467 0.06552 0.06641 0.06678 Eigenvalues --- 0.06888 0.06950 0.06959 0.07028 0.07127 Eigenvalues --- 0.07232 0.07278 0.07510 0.07671 0.07986 Eigenvalues --- 0.08092 0.08123 0.08198 0.08393 0.08784 Eigenvalues --- 0.08996 0.09754 0.09792 0.09973 0.09987 Eigenvalues --- 0.10035 0.10235 0.10641 0.10986 0.11007 Eigenvalues --- 0.11010 0.11017 0.11266 0.11522 0.11834 Eigenvalues --- 0.12253 0.12727 0.13220 0.13405 0.13674 Eigenvalues --- 0.13857 0.13978 0.14945 0.15279 0.15434 Eigenvalues --- 0.15642 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16482 0.16544 0.17104 0.17138 0.17394 Eigenvalues --- 0.17410 0.17813 0.17926 0.18677 0.18858 Eigenvalues --- 0.19360 0.19518 0.19834 0.20307 0.20430 Eigenvalues --- 0.20706 0.21624 0.24870 0.24876 0.24952 Eigenvalues --- 0.24983 0.24990 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25460 0.25559 0.25562 0.25865 Eigenvalues --- 0.25897 0.26230 0.26600 0.26716 0.26828 Eigenvalues --- 0.27030 0.27179 0.27980 0.28986 0.29115 Eigenvalues --- 0.29121 0.29358 0.30144 0.31440 0.31460 Eigenvalues --- 0.31465 0.31475 0.31570 0.31592 0.31702 Eigenvalues --- 0.31721 0.31802 0.31817 0.31846 0.31915 Eigenvalues --- 0.31915 0.31933 0.31974 0.32026 0.32049 Eigenvalues --- 0.32122 0.33414 0.33748 0.34021 0.34077 Eigenvalues --- 0.34155 0.34162 0.34198 0.34224 0.34226 Eigenvalues --- 0.34239 0.34272 0.34376 0.34465 0.34931 Eigenvalues --- 0.36748 0.39372 0.40006 0.40376 0.40600 Eigenvalues --- 0.40910 0.41035 0.41383 0.42230 0.42270 Eigenvalues --- 0.42952 0.43084 0.43359 0.43931 0.44193 Eigenvalues --- 0.44268 0.44318 0.44421 0.44538 0.44737 Eigenvalues --- 0.45239 0.45294 0.45294 0.45646 0.45925 Eigenvalues --- 0.47811 0.51830 0.53356 0.53769 0.54251 Eigenvalues --- 0.55601 0.55937 0.56614 0.57357 0.57644 Eigenvalues --- 0.57769 0.57833 0.58081 0.58149 0.94652 Eigenvalues --- 0.96094 0.96769 1.00518 RFO step: Lambda=-1.30120822D-01 EMin= 2.86432615D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.16022358 RMS(Int)= 0.00308827 Iteration 2 RMS(Cart)= 0.00896569 RMS(Int)= 0.00015347 Iteration 3 RMS(Cart)= 0.00002649 RMS(Int)= 0.00015325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015325 ITry= 1 IFail=0 DXMaxC= 8.42D-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 2.53583 -0.00665 0.00000 -0.00547 -0.00550 2.53033 R2 2.61198 -0.00925 0.00000 -0.00875 -0.00887 2.60311 R3 2.83295 -0.00633 0.00000 -0.00659 -0.00642 2.82653 R4 2.94094 -0.00812 0.00000 -0.01195 -0.01188 2.92906 R5 2.10891 -0.01310 0.00000 -0.01706 -0.01706 2.09185 R6 2.68852 0.01521 0.00000 0.01723 0.01725 2.70577 R7 2.66186 0.01460 0.00000 0.01490 0.01495 2.67681 R8 2.94951 -0.00480 0.00000 -0.00733 -0.00732 2.94219 R9 2.10966 -0.01214 0.00000 -0.01583 -0.01583 2.09383 R10 2.66537 0.00806 0.00000 0.00829 0.00829 2.67367 R11 2.84376 0.00083 0.00000 0.00110 0.00111 2.84488 R12 2.10797 -0.01357 0.00000 -0.01766 -0.01766 2.09031 R13 2.64936 0.01896 0.00000 0.01905 0.01905 2.66841 R14 2.07201 -0.00838 0.00000 -0.01043 -0.01043 2.06158 R15 6.44825 0.00027 0.00000 -0.00340 -0.00347 6.44477 R16 2.68119 0.00729 0.00000 0.00943 0.00939 2.69058 R17 6.17378 -0.00134 0.00000 -0.00547 -0.00554 6.16825 R18 1.81008 0.01761 0.00000 0.01496 0.01496 1.82505 R19 1.79451 0.02203 0.00000 0.01824 0.01824 1.81275 R20 2.59267 0.01611 0.00000 0.01560 0.01561 2.60828 R21 2.28432 0.00746 0.00000 0.00385 0.00385 2.28817 R22 2.66473 0.02227 0.00000 0.02553 0.02550 2.69022 R23 6.41862 0.00127 0.00000 0.00590 0.00589 6.42451 R24 2.07057 -0.00041 0.00000 -0.00051 -0.00051 2.07006 R25 2.06874 -0.00022 0.00000 -0.00027 -0.00027 2.06847 R26 2.07734 -0.00147 0.00000 -0.00179 -0.00179 2.07555 R27 6.15637 0.00257 0.00000 0.00659 0.00664 6.16301 R28 2.94389 -0.01265 0.00000 -0.02021 -0.02009 2.92380 R29 2.11637 -0.01166 0.00000 -0.01532 -0.01532 2.10105 R30 2.69998 0.00207 0.00000 0.00259 0.00269 2.70267 R31 2.90032 -0.00802 0.00000 -0.01119 -0.01119 2.88913 R32 2.94282 -0.01035 0.00000 -0.01652 -0.01648 2.92633 R33 2.11843 -0.01435 0.00000 -0.01891 -0.01891 2.09952 R34 2.67076 0.00984 0.00000 0.01160 0.01155 2.68231 R35 2.64999 0.01255 0.00000 0.01263 0.01263 2.66261 R36 2.96257 -0.00305 0.00000 -0.00360 -0.00362 2.95895 R37 2.11393 -0.01132 0.00000 -0.01484 -0.01484 2.09910 R38 2.65583 0.00517 0.00000 0.00524 0.00524 2.66107 R39 2.94896 -0.00956 0.00000 -0.01316 -0.01318 2.93578 R40 2.11880 -0.01357 0.00000 -0.01788 -0.01788 2.10092 R41 2.65954 0.01065 0.00000 0.01086 0.01086 2.67040 R42 2.10754 -0.01204 0.00000 -0.01566 -0.01566 2.09189 R43 6.35013 -0.00077 0.00000 -0.00897 -0.00898 6.34116 R44 2.70171 -0.00318 0.00000 -0.00345 -0.00345 2.69827 R45 1.81302 0.02086 0.00000 0.01782 0.01782 1.83084 R46 1.79192 0.02259 0.00000 0.01862 0.01862 1.81054 R47 2.55804 -0.01614 0.00000 -0.01406 -0.01406 2.54398 R48 2.30860 -0.00208 0.00000 -0.00113 -0.00113 2.30747 R49 2.67729 0.01516 0.00000 0.01587 0.01587 2.69316 R50 2.94251 -0.01843 0.00000 -0.02601 -0.02613 2.91638 R51 2.11833 -0.01385 0.00000 -0.01824 -0.01824 2.10009 R52 2.67795 0.00473 0.00000 0.00772 0.00775 2.68570 R53 2.89751 -0.00190 0.00000 -0.00264 -0.00264 2.89488 R54 2.94025 -0.00792 0.00000 -0.01335 -0.01336 2.92689 R55 2.11358 -0.01146 0.00000 -0.01501 -0.01501 2.09857 R56 2.66754 0.03229 0.00000 0.03495 0.03501 2.70255 R57 2.65816 0.01271 0.00000 0.01294 0.01294 2.67111 R58 2.93912 -0.00335 0.00000 -0.00767 -0.00759 2.93153 R59 2.11597 -0.01363 0.00000 -0.01791 -0.01791 2.09806 R60 2.66075 0.00183 0.00000 0.00187 0.00187 2.66262 R61 2.95861 -0.00083 0.00000 -0.00320 -0.00323 2.95539 R62 2.11180 -0.01544 0.00000 -0.02018 -0.02018 2.09162 R63 2.66135 0.01665 0.00000 0.01703 0.01703 2.67838 R64 2.11127 -0.01711 0.00000 -0.02236 -0.02236 2.08891 R65 2.69716 0.00280 0.00000 0.00302 0.00302 2.70018 R66 1.79398 0.02497 0.00000 0.02065 0.02065 1.81463 R67 1.79796 0.02076 0.00000 0.01729 0.01729 1.81525 R68 2.58062 0.01652 0.00000 0.01493 0.01493 2.59555 R69 2.30245 0.00825 0.00000 0.00443 0.00443 2.30688 R70 2.66224 0.02689 0.00000 0.02755 0.02755 2.68979 R71 2.06997 -0.00107 0.00000 -0.00133 -0.00133 2.06863 R72 2.07070 -0.00214 0.00000 -0.00266 -0.00266 2.06803 R73 2.07757 -0.00856 0.00000 -0.01072 -0.01072 2.06685 R74 2.93243 -0.01289 0.00000 -0.01824 -0.01822 2.91421 R75 2.11814 -0.01174 0.00000 -0.01547 -0.01547 2.10268 R76 2.69549 -0.00271 0.00000 -0.00353 -0.00353 2.69196 R77 2.89763 -0.00749 0.00000 -0.01042 -0.01042 2.88720 R78 2.94981 -0.01151 0.00000 -0.01726 -0.01729 2.93253 R79 2.10622 -0.01151 0.00000 -0.01495 -0.01495 2.09127 R80 2.66709 0.01430 0.00000 0.01488 0.01483 2.68193 R81 2.64217 0.00864 0.00000 0.00859 0.00859 2.65076 R82 2.93457 -0.00968 0.00000 -0.01318 -0.01318 2.92139 R83 2.11000 -0.01302 0.00000 -0.01699 -0.01699 2.09302 R84 2.64532 0.00951 0.00000 0.00950 0.00950 2.65482 R85 2.94800 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3.11858 D291 -1.04879 -0.00056 0.00000 -0.00307 -0.00309 -1.05187 D292 1.02467 -0.00240 0.00000 -0.00616 -0.00618 1.01849 D293 3.09057 -0.00081 0.00000 -0.00274 -0.00276 3.08781 D294 3.11164 0.00308 0.00000 0.00853 0.00852 3.12016 D295 -1.09809 0.00124 0.00000 0.00544 0.00543 -1.09265 D296 0.96781 0.00283 0.00000 0.00886 0.00885 0.97666 D297 1.16419 -0.00214 0.00000 -0.00832 -0.00832 1.15586 D298 -3.04554 -0.00397 0.00000 -0.01141 -0.01141 -3.05695 D299 -0.97964 -0.00238 0.00000 -0.00799 -0.00799 -0.98764 D300 0.72395 0.00093 0.00000 0.00254 0.00255 0.72650 D301 -1.44456 0.00153 0.00000 0.00590 0.00588 -1.43868 D302 2.81152 -0.00007 0.00000 0.00109 0.00110 2.81262 D303 -3.14054 0.00036 0.00000 0.00261 0.00268 -3.13786 D304 0.04683 -0.00044 0.00000 -0.00292 -0.00299 0.04384 D305 1.06277 -0.00286 0.00000 -0.00720 -0.00717 1.05560 D306 3.12602 -0.00002 0.00000 0.00003 0.00003 3.12604 D307 -1.09417 0.00304 0.00000 0.00781 0.00778 -1.08639 Item Value Threshold Converged? Maximum Force 0.062536 0.000450 NO RMS Force 0.008661 0.000300 NO Maximum Displacement 0.841718 0.001800 NO RMS Displacement 0.162889 0.001200 NO Predicted change in Energy=-6.387001D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:45:21 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.313900 0.612285 1.979907 2 6 0 -5.263960 -0.899908 0.096365 3 6 0 -6.453257 -0.056227 -0.429230 4 6 0 -7.421108 0.256795 0.749477 5 6 0 -6.622694 0.871868 1.867771 6 1 0 -6.985389 -0.637697 -1.207954 7 1 0 -8.191042 0.970660 0.401403 8 1 0 -7.122983 1.577952 2.532080 9 1 0 -5.554811 -1.947206 0.305963 10 8 0 -4.646399 -0.361980 1.270843 11 8 0 -4.083585 -0.813606 -0.681938 12 8 0 -6.019517 1.194284 -0.929100 13 1 0 -5.710895 1.064839 -1.835033 14 8 0 -8.185669 -0.865494 1.136562 15 1 0 -7.626031 -1.475568 1.621126 16 6 0 -4.334129 1.292443 2.882490 17 8 0 -4.212993 2.666884 2.918691 18 8 0 -3.500683 0.722064 3.550461 19 6 0 -5.140335 3.540253 2.283148 20 1 0 -5.952155 3.786820 2.976048 21 1 0 -4.561920 4.444296 2.068054 22 1 0 -5.572304 3.138882 1.356521 23 6 0 -2.845649 -0.733172 -2.683202 24 6 0 -1.375658 -1.481492 -0.921813 25 6 0 -1.778482 -2.912257 -1.356155 26 6 0 -3.306885 -2.954079 -1.693773 27 6 0 -3.908548 -1.536147 -1.896222 28 1 0 -2.529220 -1.318439 -3.573983 29 1 0 -1.560810 -3.587596 -0.501522 30 1 0 -3.440371 -3.496135 -2.655212 31 1 0 -4.857838 -1.600252 -2.462031 32 1 0 -1.839912 -1.261268 0.063242 33 8 0 -1.695340 -0.477382 -1.872764 34 8 0 -0.026736 -1.224603 -0.606091 35 8 0 -1.102510 -3.354677 -2.509539 36 1 0 -0.175334 -3.490561 -2.263511 37 8 0 -4.055535 -3.595691 -0.681472 38 1 0 -3.828560 -4.526315 -0.700822 39 6 0 -3.329667 0.627657 -3.184490 40 8 0 -2.318020 1.399663 -3.623658 41 8 0 -4.483110 1.026981 -3.217556 42 6 0 1.545097 0.474791 -1.037550 43 6 0 3.291893 -0.847915 0.009755 44 6 0 3.390914 -1.514507 -1.384794 45 6 0 1.986159 -1.883934 -1.929506 46 6 0 0.899863 -0.805638 -1.608422 47 1 0 2.172736 0.939884 -1.827985 48 1 0 3.993681 -2.439591 -1.268445 49 1 0 2.051283 -2.005124 -3.027760 50 1 0 0.384759 -0.531744 -2.547340 51 1 0 2.979608 -1.597363 0.767414 52 8 0 2.369873 0.241890 0.096181 53 8 0 4.513958 -0.209662 0.321431 54 8 0 3.991103 -0.673693 -2.342959 55 1 0 4.914692 -0.588989 -2.094135 56 8 0 1.597108 -3.181956 -1.514028 57 1 0 1.592372 -3.212675 -0.553944 58 6 0 0.435836 1.470197 -0.683385 59 8 0 0.000832 1.792168 0.579006 60 8 0 -0.159466 2.099059 -1.543833 61 6 0 0.228964 0.989622 1.732208 62 1 0 -0.488663 1.372607 2.464769 63 1 0 0.041890 -0.072051 1.543882 64 1 0 1.242738 1.127138 2.118983 65 6 0 6.783914 -0.588606 1.050278 66 6 0 6.870126 1.601209 2.030273 67 6 0 5.410633 1.480591 2.543593 68 6 0 5.024266 -0.006364 2.715629 69 6 0 5.289055 -0.760717 1.387844 70 1 0 7.372675 -1.040009 1.879537 71 1 0 4.736702 1.965012 1.810191 72 1 0 5.624719 -0.475661 3.520888 73 1 0 5.067624 -1.839335 1.516992 74 1 0 7.077475 2.613682 1.634565 75 8 0 7.143593 0.781990 0.904101 76 8 0 7.725674 1.228489 3.077526 77 1 0 8.606075 1.546599 2.875790 78 8 0 5.204350 2.243166 3.705311 79 1 0 5.744097 1.871818 4.407131 80 8 0 3.704239 -0.198647 3.163791 81 1 0 3.136886 0.420189 2.696236 82 6 0 7.196212 -1.288113 -0.243942 83 8 0 8.522810 -1.178024 -0.473467 84 8 0 6.470512 -1.920256 -0.989731 85 6 0 9.043701 -1.781528 -1.650737 86 1 0 8.589908 -1.357171 -2.551715 87 1 0 10.108236 -1.540732 -1.611353 88 1 0 8.896787 -2.866090 -1.641211 89 6 0 -2.614090 2.706638 -4.108673 90 1 0 -1.627456 3.119570 -4.329324 91 1 0 -3.227209 2.662689 -5.013788 92 1 0 -3.123577 3.318186 -3.354970 93 19 0 -2.852583 2.163362 -0.156001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0946263 0.0262946 0.0236712 Leave Link 202 at Thu Oct 23 05:45:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8923.5955287421 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:45:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 795 797 799 807 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:45:24 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:45:24 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.007988 -0.004567 0.006334 Rot= 0.999999 0.001053 0.000471 -0.000149 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.77555329154 Leave Link 401 at Thu Oct 23 05:45:42 2014, MaxMem= 1048576000 cpu: 146.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.91923067195 DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.91923067195 IErMin= 1 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-02 BMatP= 4.68D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.890 Goal= None Shift= 0.000 GapD= 0.890 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.42D-04 MaxDP=2.78D-02 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.42D-04 CP: 9.99D-01 E= -3496.00333412898 Delta-E= -0.084103457024 Rises=F Damp=F DIIS: error= 7.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.00333412898 IErMin= 2 ErrMin= 7.94D-04 ErrMax= 7.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 4.68D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.94D-03 Coeff-Com: -0.651D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.645D-02 0.101D+01 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.64D-02 DE=-8.41D-02 OVMax= 1.49D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 9.99D-01 1.04D+00 E= -3496.00114821581 Delta-E= 0.002185913172 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.00333412898 IErMin= 2 ErrMin= 7.94D-04 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01 Coeff-Com: -0.457D-01 0.662D+00 0.384D+00 Coeff-En: 0.000D+00 0.668D+00 0.332D+00 Coeff: -0.863D-02 0.667D+00 0.342D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.09D-02 DE= 2.19D-03 OVMax= 1.22D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 9.99D-01 1.06D+00 4.53D-01 E= -3496.00541777892 Delta-E= -0.004269563118 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.00541777892 IErMin= 4 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: -0.245D-01 0.292D+00 0.173D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.291D+00 0.173D+00 0.560D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.75D-03 DE=-4.27D-03 OVMax= 2.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 9.99D-01 1.07D+00 4.40D-01 7.09D-01 E= -3496.00548038969 Delta-E= -0.000062610769 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.00548038969 IErMin= 5 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.639D-02 0.562D-01 0.354D-01 0.364D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.254D+00 0.746D+00 Coeff: -0.637D-02 0.562D-01 0.353D-01 0.364D+00 0.551D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=7.66D-04 DE=-6.26D-05 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 9.99D-01 1.07D+00 4.48D-01 8.20D-01 7.01D-01 E= -3496.00550713044 Delta-E= -0.000026740743 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.00550713044 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.386D-02 0.351D-02 0.125D+00 0.250D+00 0.620D+00 Coeff: -0.110D-02 0.386D-02 0.351D-02 0.125D+00 0.250D+00 0.620D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.52D-04 DE=-2.67D-05 OVMax= 1.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 9.99D-01 1.07D+00 4.50D-01 8.36D-01 7.34D-01 CP: 7.30D-01 E= -3496.00550803747 Delta-E= -0.000000907034 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.00550803747 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.609D-02-0.306D-02 0.213D-01 0.696D-01 0.374D+00 Coeff-Com: 0.544D+00 Coeff: 0.246D-03-0.609D-02-0.306D-02 0.213D-01 0.696D-01 0.374D+00 Coeff: 0.544D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.81D-07 MaxDP=8.72D-05 DE=-9.07D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 9.99D-01 1.07D+00 4.51D-01 8.40D-01 7.46D-01 CP: 8.06D-01 6.54D-01 E= -3496.00550828876 Delta-E= -0.000000251292 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.00550828876 IErMin= 8 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.466D-02-0.254D-02-0.182D-02 0.143D-01 0.167D+00 Coeff-Com: 0.355D+00 0.472D+00 Coeff: 0.309D-03-0.466D-02-0.254D-02-0.182D-02 0.143D-01 0.167D+00 Coeff: 0.355D+00 0.472D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=4.38D-05 DE=-2.51D-07 OVMax= 5.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 9.99D-01 1.07D+00 4.51D-01 8.40D-01 7.49D-01 CP: 8.26D-01 7.23D-01 6.61D-01 E= -3496.00550833922 Delta-E= -0.000000050455 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.00550833922 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 6.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.147D-02-0.846D-03-0.427D-02-0.350D-02 0.295D-01 Coeff-Com: 0.103D+00 0.249D+00 0.629D+00 Coeff: 0.121D-03-0.147D-02-0.846D-03-0.427D-02-0.350D-02 0.295D-01 Coeff: 0.103D+00 0.249D+00 0.629D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=9.33D-06 DE=-5.05D-08 OVMax= 1.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 9.99D-01 1.07D+00 4.51D-01 8.41D-01 7.50D-01 CP: 8.31D-01 7.40D-01 7.32D-01 8.11D-01 E= -3496.00550834404 Delta-E= -0.000000004819 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.00550834404 IErMin=10 ErrMin= 4.56D-07 ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.800D-04-0.739D-04-0.210D-02-0.423D-02-0.964D-02 Coeff-Com: 0.242D-02 0.661D-01 0.363D+00 0.585D+00 Coeff: 0.198D-04-0.800D-04-0.739D-04-0.210D-02-0.423D-02-0.964D-02 Coeff: 0.242D-02 0.661D-01 0.363D+00 0.585D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=3.98D-06 DE=-4.82D-09 OVMax= 5.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 9.99D-01 1.07D+00 4.51D-01 8.41D-01 7.50D-01 CP: 8.32D-01 7.46D-01 7.52D-01 8.73D-01 7.28D-01 E= -3496.00550834396 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.00550834404 IErMin=11 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-11 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-05 0.111D-03 0.486D-04-0.696D-03-0.190D-02-0.816D-02 Coeff-Com: -0.912D-02 0.979D-02 0.133D+00 0.319D+00 0.558D+00 Coeff: -0.155D-05 0.111D-03 0.486D-04-0.696D-03-0.190D-02-0.816D-02 Coeff: -0.912D-02 0.979D-02 0.133D+00 0.319D+00 0.558D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.39D-06 DE= 7.64D-11 OVMax= 2.39D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 9.99D-01 1.07D+00 4.51D-01 8.41D-01 7.50D-01 CP: 8.32D-01 7.47D-01 7.55D-01 8.92D-01 7.67D-01 CP: 6.99D-01 E= -3496.00550834451 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.00550834451 IErMin=12 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 9.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.795D-04 0.395D-04-0.195D-03-0.683D-03-0.402D-02 Coeff-Com: -0.610D-02-0.200D-02 0.399D-01 0.132D+00 0.349D+00 0.492D+00 Coeff: -0.329D-05 0.795D-04 0.395D-04-0.195D-03-0.683D-03-0.402D-02 Coeff: -0.610D-02-0.200D-02 0.399D-01 0.132D+00 0.349D+00 0.492D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=8.26D-07 DE=-5.48D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.00550834 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0075 KE= 3.469885102122D+03 PE=-2.601700574277D+04 EE= 1.012751960356D+04 Leave Link 502 at Thu Oct 23 05:51:01 2014, MaxMem= 1048576000 cpu: 2540.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:51:02 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:51:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 05:52:18 2014, MaxMem= 1048576000 cpu: 612.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.00086587D+00 6.53940433D-01-1.39722627D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001986813 -0.003720571 0.003962865 2 6 0.013619154 -0.002097365 0.004971110 3 6 -0.002727200 -0.001435577 0.003438624 4 6 -0.006301184 -0.001403388 -0.004967042 5 6 -0.004004097 0.005716718 -0.000565941 6 1 0.001953575 0.003199157 0.006464134 7 1 0.010707700 -0.001694667 -0.001044948 8 1 0.004649538 -0.001620610 -0.002846839 9 1 0.002953642 0.007073119 -0.004025522 10 8 -0.015377718 0.014733561 0.014701754 11 8 -0.003281960 -0.004198722 -0.020665163 12 8 0.001898774 0.004123423 0.007996446 13 1 0.004168945 -0.000110771 -0.009910005 14 8 -0.007624166 -0.002532089 -0.004220982 15 1 0.005405069 -0.006995838 0.007796050 16 6 0.023774446 0.010202983 0.025677667 17 8 -0.010086908 -0.013219422 -0.012855259 18 8 -0.007690068 -0.012885352 -0.009608906 19 6 -0.003788609 0.012040420 -0.002855405 20 1 0.000046351 0.001292744 -0.001453243 21 1 -0.003732716 0.001726816 0.000437435 22 1 0.002293536 -0.000643471 0.002424426 23 6 0.000031451 -0.003984099 -0.008399458 24 6 0.003803876 0.008864991 0.016785236 25 6 0.003237195 0.000456418 -0.002642174 26 6 -0.005124680 -0.000688043 0.000901835 27 6 0.001081272 -0.001214541 -0.009656172 28 1 -0.003788261 0.002642771 0.005365256 29 1 -0.005253074 0.005674851 -0.002720168 30 1 0.007163347 0.005233694 0.005427048 31 1 0.006993158 0.000081666 0.002447313 32 1 -0.005717296 -0.004878058 -0.011775997 33 8 -0.019581245 -0.002236286 0.000126980 34 8 0.010165770 -0.016705890 0.002713625 35 8 -0.005256493 0.004422138 -0.005192687 36 1 0.011954201 -0.001020741 0.001559913 37 8 -0.006434114 0.012316137 0.002975047 38 1 0.001586073 -0.011958533 0.001355763 39 6 0.003819397 0.019686894 -0.011086708 40 8 -0.002336433 -0.024683336 0.010569569 41 8 -0.002351111 -0.007985504 0.004103341 42 6 0.010368579 0.006822445 -0.003440663 43 6 0.004651954 0.013508303 0.000583268 44 6 -0.002668278 -0.005922409 -0.000316074 45 6 0.004801381 -0.004452607 -0.010171554 46 6 0.000499425 0.008339059 -0.010963797 47 1 -0.009144976 -0.001668307 0.003907943 48 1 -0.007146751 0.005615346 0.000553721 49 1 0.004587977 0.007521004 0.009053598 50 1 0.001696265 -0.002340874 0.010929127 51 1 0.007462196 0.005426577 -0.002380135 52 8 -0.014298163 -0.008989601 -0.004887302 53 8 0.001047881 -0.014474163 0.005121005 54 8 -0.012628931 0.003082434 -0.002463936 55 1 0.011906642 0.000989881 0.005063927 56 8 -0.005510825 -0.006372459 -0.003877716 57 1 -0.002766027 -0.000489070 0.010758624 58 6 -0.018242114 0.025698807 -0.000234775 59 8 0.006786613 -0.011804081 -0.013047471 60 8 0.009275468 -0.008944985 -0.006195266 61 6 0.002382922 -0.005338127 0.018841030 62 1 0.001386783 -0.002886967 0.001441070 63 1 0.001302197 0.002950558 -0.001193910 64 1 -0.003010118 0.000337392 -0.001498941 65 6 0.001762761 -0.003680844 0.005442120 66 6 0.004244485 -0.001166635 -0.007383247 67 6 -0.001774705 0.003141035 -0.003305266 68 6 0.003928504 -0.005249291 -0.000286235 69 6 0.011190617 -0.004257715 0.003644717 70 1 -0.003363729 0.002183919 -0.005960767 71 1 0.006660192 -0.009271899 -0.000617520 72 1 0.002485900 0.005192782 -0.008446722 73 1 0.001363075 0.007332453 -0.000556311 74 1 -0.002186723 -0.004233330 0.008405758 75 8 -0.008662875 -0.000683815 -0.010003541 76 8 -0.014582833 0.001669296 0.012149940 77 1 0.011538493 0.002797709 -0.002721752 78 8 -0.005814978 0.005458520 -0.002030504 79 1 0.008432557 -0.003635618 0.007656448 80 8 -0.005142666 -0.003413981 0.003161010 81 1 -0.004872697 0.006276762 -0.005036719 82 6 0.015959428 -0.007174583 -0.011678865 83 8 -0.015442004 0.009144066 0.018018452 84 8 -0.005569457 0.003170970 0.003321120 85 6 0.006926737 -0.002492011 -0.005989351 86 1 -0.000684727 -0.000380775 0.001017105 87 1 -0.000593335 -0.002032346 -0.003259949 88 1 -0.000993011 0.000879835 0.000162467 89 6 0.003544999 0.008122227 -0.006103060 90 1 -0.003286713 0.002538528 -0.000435562 91 1 -0.000359121 -0.000592292 0.001417665 92 1 -0.000306206 -0.001727388 -0.000331707 93 19 0.003995610 -0.006099359 -0.001540314 ------------------------------------------------------------------- Cartesian Forces: Max 0.025698807 RMS 0.007552000 Leave Link 716 at Thu Oct 23 05:52:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024607459 RMS 0.004424286 Search for a local minimum. Step number 2 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44243D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.53D-02 DEPred=-6.39D-02 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1752D+00 Trust test= 8.65D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00306 0.00325 0.00325 0.00348 Eigenvalues --- 0.00494 0.00558 0.00591 0.00601 0.00730 Eigenvalues --- 0.00756 0.00770 0.00794 0.01034 0.01102 Eigenvalues --- 0.01218 0.01242 0.01276 0.01318 0.01331 Eigenvalues --- 0.01369 0.01425 0.01470 0.01505 0.01530 Eigenvalues --- 0.01554 0.01576 0.01578 0.01581 0.01586 Eigenvalues --- 0.01594 0.01618 0.01621 0.01665 0.01666 Eigenvalues --- 0.01684 0.01694 0.01715 0.01717 0.02016 Eigenvalues --- 0.02064 0.02139 0.02148 0.02247 0.02306 Eigenvalues --- 0.02653 0.02748 0.02917 0.03140 0.03154 Eigenvalues --- 0.03218 0.03231 0.03576 0.03914 0.04079 Eigenvalues --- 0.04256 0.04319 0.04371 0.04374 0.04514 Eigenvalues --- 0.04580 0.04591 0.04617 0.04624 0.04676 Eigenvalues --- 0.04699 0.04714 0.04726 0.04922 0.04935 Eigenvalues --- 0.04950 0.05044 0.05053 0.05121 0.05218 Eigenvalues --- 0.05347 0.05360 0.05511 0.05666 0.05810 Eigenvalues --- 0.06082 0.06275 0.06292 0.06313 0.06366 Eigenvalues --- 0.06431 0.06483 0.06524 0.06708 0.06730 Eigenvalues --- 0.06873 0.06985 0.06998 0.07090 0.07100 Eigenvalues --- 0.07208 0.07253 0.07540 0.07672 0.07899 Eigenvalues --- 0.07935 0.08053 0.08129 0.08354 0.08808 Eigenvalues --- 0.08937 0.09551 0.09709 0.09911 0.10008 Eigenvalues --- 0.10077 0.10113 0.10595 0.10888 0.10899 Eigenvalues --- 0.10899 0.10990 0.11253 0.11563 0.11799 Eigenvalues --- 0.12220 0.12678 0.12946 0.13404 0.13724 Eigenvalues --- 0.13947 0.13977 0.14887 0.15275 0.15418 Eigenvalues --- 0.15712 0.15853 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16134 Eigenvalues --- 0.16436 0.16570 0.16992 0.17282 0.17379 Eigenvalues --- 0.17687 0.17941 0.18030 0.18330 0.18891 Eigenvalues --- 0.19702 0.19765 0.19928 0.20310 0.20604 Eigenvalues --- 0.21315 0.21536 0.24233 0.24891 0.24916 Eigenvalues --- 0.24958 0.24988 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25371 0.25548 0.25573 0.25726 0.25878 Eigenvalues --- 0.26210 0.26575 0.26647 0.26802 0.26972 Eigenvalues --- 0.27144 0.27979 0.28956 0.29084 0.29121 Eigenvalues --- 0.29347 0.30142 0.30787 0.31445 0.31463 Eigenvalues --- 0.31472 0.31532 0.31579 0.31649 0.31707 Eigenvalues --- 0.31748 0.31805 0.31832 0.31887 0.31914 Eigenvalues --- 0.31928 0.31963 0.32012 0.32043 0.32112 Eigenvalues --- 0.33258 0.33639 0.33944 0.34024 0.34064 Eigenvalues --- 0.34162 0.34197 0.34223 0.34225 0.34238 Eigenvalues --- 0.34250 0.34311 0.34375 0.34466 0.34977 Eigenvalues --- 0.37401 0.39346 0.39996 0.40347 0.40905 Eigenvalues --- 0.41017 0.41177 0.41425 0.42145 0.42619 Eigenvalues --- 0.43020 0.43136 0.43474 0.43794 0.43978 Eigenvalues --- 0.44250 0.44320 0.44412 0.44715 0.45105 Eigenvalues --- 0.45205 0.45260 0.45620 0.45820 0.46057 Eigenvalues --- 0.48866 0.53030 0.53670 0.53844 0.54128 Eigenvalues --- 0.55506 0.55847 0.56496 0.57341 0.57593 Eigenvalues --- 0.57722 0.57814 0.58018 0.58124 0.94654 Eigenvalues --- 0.96513 0.96808 1.00970 RFO step: Lambda=-5.01372311D-02 EMin= 2.86782104D-03 Quartic linear search produced a step of 0.86380. Iteration 1 RMS(Cart)= 0.34279158 RMS(Int)= 0.01642460 Iteration 2 RMS(Cart)= 0.15772667 RMS(Int)= 0.00262654 Iteration 3 RMS(Cart)= 0.00765098 RMS(Int)= 0.00051682 Iteration 4 RMS(Cart)= 0.00001414 RMS(Int)= 0.00051680 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051680 ITry= 1 IFail=0 DXMaxC= 1.98D+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 2.53033 -0.00253 -0.00475 -0.00009 -0.00465 2.52567 R2 2.60311 -0.00431 -0.00767 -0.00701 -0.01523 2.58788 R3 2.82653 0.00011 -0.00554 0.01054 0.00569 2.83222 R4 2.92906 -0.00713 -0.01026 -0.02710 -0.03745 2.89161 R5 2.09185 -0.00823 -0.01474 -0.01993 -0.03467 2.05718 R6 2.70577 0.00613 0.01490 0.00503 0.01986 2.72563 R7 2.67681 0.00323 0.01291 -0.00892 0.00435 2.68116 R8 2.94219 -0.00363 -0.00632 -0.01407 -0.02038 2.92181 R9 2.09383 -0.00716 -0.01367 -0.01627 -0.02994 2.06389 R10 2.67367 0.00608 0.00716 0.01316 0.02032 2.69399 R11 2.84488 0.00067 0.00096 0.00333 0.00462 2.84949 R12 2.09031 -0.00822 -0.01525 -0.01917 -0.03443 2.05589 R13 2.66841 0.00976 0.01646 0.01432 0.03078 2.69919 R14 2.06158 -0.00492 -0.00901 -0.01057 -0.01958 2.04200 R15 6.44477 -0.00218 -0.00300 -0.02567 -0.02959 6.41518 R16 2.69058 0.00255 0.00811 0.00192 0.00960 2.70018 R17 6.16825 -0.00146 -0.00478 -0.01703 -0.02222 6.14603 R18 1.82505 0.01064 0.01293 0.01577 0.02869 1.85374 R19 1.81275 0.01154 0.01575 0.01424 0.02999 1.84274 R20 2.60828 0.00013 0.01348 -0.01743 -0.00383 2.60445 R21 2.28817 -0.00452 0.00332 -0.01102 -0.00770 2.28047 R22 2.69022 0.01156 0.02202 0.01707 0.03899 2.72922 R23 6.42451 0.00092 0.00508 0.01324 0.01842 6.44293 R24 2.07006 -0.00066 -0.00044 -0.00240 -0.00284 2.06722 R25 2.06847 -0.00064 -0.00023 -0.00254 -0.00277 2.06570 R26 2.07555 -0.00132 -0.00155 -0.00518 -0.00665 2.06890 R27 6.16301 0.00113 0.00574 0.01119 0.01719 6.18020 R28 2.92380 -0.01097 -0.01735 -0.04249 -0.05918 2.86463 R29 2.10105 -0.00677 -0.01324 -0.01525 -0.02848 2.07256 R30 2.70267 0.00146 0.00232 0.00618 0.00897 2.71164 R31 2.88913 -0.00311 -0.00967 -0.00321 -0.01288 2.87625 R32 2.92633 -0.00971 -0.01424 -0.03849 -0.05246 2.87388 R33 2.09952 -0.00902 -0.01633 -0.02213 -0.03847 2.06106 R34 2.68231 0.00620 0.00998 0.01433 0.02404 2.70635 R35 2.66261 0.00637 0.01091 0.00919 0.02009 2.68271 R36 2.95895 -0.00169 -0.00313 -0.00647 -0.00961 2.94934 R37 2.09910 -0.00657 -0.01282 -0.01477 -0.02758 2.07151 R38 2.66107 0.00513 0.00453 0.01263 0.01716 2.67823 R39 2.93578 -0.00544 -0.01138 -0.01369 -0.02516 2.91062 R40 2.10092 -0.00810 -0.01545 -0.01890 -0.03434 2.06657 R41 2.67040 0.00551 0.00938 0.00825 0.01764 2.68804 R42 2.09189 -0.00725 -0.01353 -0.01681 -0.03034 2.06155 R43 6.34116 -0.00298 -0.00776 -0.07723 -0.08472 6.25644 R44 2.69827 -0.00066 -0.00298 0.00112 -0.00185 2.69641 R45 1.83084 0.01198 0.01539 0.01695 0.03234 1.86318 R46 1.81054 0.01197 0.01609 0.01489 0.03098 1.84152 R47 2.54398 -0.01311 -0.01215 -0.02474 -0.03689 2.50709 R48 2.30747 -0.00050 -0.00098 0.00016 -0.00082 2.30664 R49 2.69316 0.00959 0.01371 0.01848 0.03219 2.72535 R50 2.91638 -0.00152 -0.02257 0.02444 0.00184 2.91822 R51 2.10009 -0.00864 -0.01576 -0.02106 -0.03682 2.06327 R52 2.68570 -0.00079 0.00669 -0.00555 0.00129 2.68700 R53 2.89488 -0.00034 -0.00228 0.00127 -0.00101 2.89386 R54 2.92689 -0.00426 -0.01154 -0.01479 -0.02643 2.90046 R55 2.09857 -0.00739 -0.01297 -0.01843 -0.03140 2.06717 R56 2.70255 0.00556 0.03024 -0.01547 0.01484 2.71739 R57 2.67111 -0.00147 0.01118 -0.01862 -0.00744 2.66366 R58 2.93153 -0.00449 -0.00655 -0.01929 -0.02587 2.90566 R59 2.09806 -0.00850 -0.01547 -0.02064 -0.03611 2.06195 R60 2.66262 0.00036 0.00161 -0.00067 0.00095 2.66356 R61 2.95539 -0.00432 -0.00279 -0.02046 -0.02329 2.93209 R62 2.09162 -0.00954 -0.01743 -0.02280 -0.04024 2.05138 R63 2.67838 0.01057 0.01471 0.01992 0.03463 2.71301 R64 2.08891 -0.01065 -0.01931 -0.02565 -0.04496 2.04395 R65 2.70018 -0.00045 0.00261 -0.00487 -0.00227 2.69791 R66 1.81463 0.01285 0.01784 0.01547 0.03332 1.84795 R67 1.81525 0.01078 0.01494 0.01322 0.02816 1.84340 R68 2.59555 -0.00255 0.01290 -0.02291 -0.01001 2.58554 R69 2.30688 -0.00476 0.00383 -0.01232 -0.00850 2.29838 R70 2.68979 0.01737 0.02380 0.03327 0.05707 2.74686 R71 2.06863 -0.00095 -0.00115 -0.00280 -0.00395 2.06468 R72 2.06803 -0.00288 -0.00230 -0.00996 -0.01226 2.05577 R73 2.06685 -0.00328 -0.00926 -0.00299 -0.01225 2.05460 R74 2.91421 -0.00503 -0.01574 -0.00377 -0.01944 2.89477 R75 2.10268 -0.00711 -0.01336 -0.01680 -0.03016 2.07252 R76 2.69196 -0.00044 -0.00305 -0.00015 -0.00323 2.68874 R77 2.88720 -0.00197 -0.00900 0.00181 -0.00719 2.88001 R78 2.93253 -0.00675 -0.01493 -0.01912 -0.03413 2.89840 R79 2.09127 -0.00729 -0.01291 -0.01772 -0.03063 2.06064 R80 2.68193 0.00647 0.01281 0.00662 0.01930 2.70122 R81 2.65076 0.00400 0.00742 0.00490 0.01232 2.66307 R82 2.92139 -0.00605 -0.01139 -0.01417 -0.02554 2.89585 R83 2.09302 -0.00770 -0.01467 -0.01755 -0.03222 2.06079 R84 2.65482 0.00526 0.00820 0.00840 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0.19509 D232 0.33923 0.00227 0.00917 0.00738 0.01668 0.35591 D233 2.38851 0.00129 -0.00439 0.00454 -0.00008 2.38843 D234 -1.83190 0.00234 -0.00566 0.04799 0.04241 -1.78949 D235 1.02625 0.00100 0.00627 0.01622 0.02161 1.04786 D236 -1.20895 0.00196 0.00910 0.02452 0.03358 -1.17536 D237 3.04702 0.00143 0.00310 0.02053 0.02455 3.07157 D238 2.53902 0.00179 -0.00136 0.05599 0.05484 2.59386 D239 -1.68690 0.00361 0.00367 0.06779 0.07108 -1.61583 D240 0.44783 0.00078 0.00305 0.03032 0.03355 0.48139 D241 -0.33330 0.00606 0.02601 0.07912 0.10681 -0.22649 D242 2.82826 0.00297 0.00430 0.05610 0.05872 2.88699 D243 -2.85304 0.00133 0.00458 0.01844 0.02311 -2.82993 D244 -0.77816 0.00295 0.01303 0.02201 0.03468 -0.74348 D245 1.38330 -0.00030 0.00394 0.00087 0.00508 1.38838 D246 -3.12238 -0.00061 0.00686 -0.00729 -0.00046 -3.12284 D247 1.06349 0.00170 0.00379 0.01861 0.02225 1.08575 D248 -1.01396 0.00031 0.00197 0.00728 0.00918 -1.00479 D249 1.05896 -0.00062 0.00524 -0.00324 0.00203 1.06099 D250 -1.03835 0.00170 0.00217 0.02266 0.02474 -1.01361 D251 -3.11581 0.00031 0.00035 0.01132 0.01166 -3.10415 D252 -1.04637 -0.00015 0.00851 -0.00507 0.00347 -1.04290 D253 3.13950 0.00217 0.00544 0.02082 0.02619 -3.11750 D254 1.06204 0.00077 0.00363 0.00949 0.01311 1.07515 D255 0.99720 -0.00058 0.00333 -0.00191 0.00118 0.99838 D256 -1.08694 -0.00022 -0.00026 0.00418 0.00380 -1.08314 D257 -3.11371 0.00047 -0.00572 0.01863 0.01277 -3.10093 D258 -3.08451 -0.00097 -0.00416 -0.00761 -0.01169 -3.09621 D259 0.01454 0.00046 0.00250 0.01219 0.01443 0.02898 D260 -1.00747 -0.00023 -0.00239 -0.00202 -0.00429 -1.01176 D261 2.09158 0.00120 0.00427 0.01779 0.02184 2.11342 D262 1.04066 -0.00018 0.00083 -0.01004 -0.00891 1.03175 D263 -2.14347 0.00124 0.00748 0.00976 0.01721 -2.12625 D264 2.86501 0.00114 0.00472 0.02546 0.02982 2.89483 D265 0.75954 0.00410 0.01520 0.04790 0.06282 0.82236 D266 -1.20610 0.00140 0.00415 0.02239 0.02616 -1.17994 D267 0.86644 0.00137 0.00616 0.01922 0.02540 0.89184 D268 -1.23903 0.00433 0.01664 0.04165 0.05840 -1.18063 D269 3.07851 0.00163 0.00558 0.01614 0.02175 3.10026 D270 -1.23733 -0.00462 -0.01759 -0.00989 -0.02719 -1.26453 D271 2.94039 -0.00166 -0.00711 0.01254 0.00580 2.94619 D272 0.97475 -0.00436 -0.01817 -0.01297 -0.03085 0.94390 D273 -0.90013 -0.00149 -0.00776 -0.02461 -0.03225 -0.93238 D274 -2.99480 -0.00042 -0.00079 -0.01671 -0.01636 -3.01117 D275 1.19439 -0.00526 -0.01576 -0.02812 -0.04476 1.14963 D276 -2.84380 0.00073 0.00535 0.00169 0.00586 -2.83794 D277 -0.68258 -0.00532 -0.01955 -0.03470 -0.05388 -0.73646 D278 1.28434 0.00250 0.00717 -0.00045 0.00753 1.29187 D279 -0.94218 -0.00057 -0.00064 0.00468 0.00410 -0.93808 D280 1.15016 -0.00221 -0.00705 -0.01361 -0.02066 1.12950 D281 -3.12829 0.00085 0.00510 0.01398 0.01908 -3.10921 D282 1.14858 -0.00197 -0.00785 -0.01251 -0.02024 1.12834 D283 -3.04227 -0.00361 -0.01426 -0.03080 -0.04499 -3.08727 D284 -1.03753 -0.00056 -0.00211 -0.00321 -0.00526 -1.04279 D285 -3.13972 0.00157 0.00513 0.01576 0.02091 -3.11881 D286 -1.04739 -0.00007 -0.00128 -0.00252 -0.00384 -1.05123 D287 0.95736 0.00299 0.01086 0.02506 0.03589 0.99325 D288 -1.13571 0.00110 0.00396 0.02302 0.02698 -1.10873 D289 1.04872 0.00169 0.00463 0.01926 0.02357 1.07229 D290 3.11858 0.00095 0.00344 0.01978 0.02353 -3.14107 D291 -1.05187 -0.00269 -0.00267 -0.04177 -0.04427 -1.09615 D292 1.01849 -0.00149 -0.00533 -0.02210 -0.02764 0.99085 D293 3.08781 0.00003 -0.00238 -0.00248 -0.00507 3.08274 D294 3.12016 0.00010 0.00736 -0.01829 -0.01073 3.10943 D295 -1.09265 0.00131 0.00469 0.00138 0.00589 -1.08676 D296 0.97666 0.00283 0.00765 0.02100 0.02847 1.00513 D297 1.15586 -0.00451 -0.00719 -0.06031 -0.06725 1.08862 D298 -3.05695 -0.00331 -0.00986 -0.04064 -0.05062 -3.10758 D299 -0.98764 -0.00178 -0.00690 -0.02101 -0.02805 -1.01569 D300 0.72650 0.00031 0.00220 -0.00749 -0.00507 0.72143 D301 -1.43868 0.00057 0.00508 -0.00102 0.00410 -1.43459 D302 2.81262 -0.00073 0.00095 -0.01221 -0.01151 2.80111 D303 -3.13786 0.00044 0.00232 0.00884 0.01166 -3.12620 D304 0.04384 -0.00049 -0.00258 -0.00907 -0.01216 0.03168 D305 1.05560 -0.00182 -0.00619 -0.00952 -0.01542 1.04018 D306 3.12604 -0.00002 0.00002 0.00016 0.00015 3.12619 D307 -1.08639 0.00197 0.00672 0.01111 0.01757 -1.06882 Item Value Threshold Converged? Maximum Force 0.024607 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 1.977025 0.001800 NO RMS Displacement 0.486872 0.001200 NO Predicted change in Energy=-5.083754D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 05:52:19 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.513758 0.987984 1.801944 2 6 0 -5.233935 -0.804188 0.164461 3 6 0 -6.438297 -0.140725 -0.506923 4 6 0 -7.493241 0.255085 0.551864 5 6 0 -6.826552 1.121992 1.589997 6 1 0 -6.894933 -0.862295 -1.187835 7 1 0 -8.248199 0.839581 0.030337 8 1 0 -7.396992 1.888088 2.095320 9 1 0 -5.446935 -1.811621 0.517717 10 8 0 -4.751530 -0.020318 1.274950 11 8 0 -4.076138 -0.790501 -0.655499 12 8 0 -6.026837 1.045150 -1.182735 13 1 0 -5.652783 0.799150 -2.055571 14 8 0 -8.196541 -0.868522 1.083896 15 1 0 -7.629851 -1.338190 1.723553 16 6 0 -4.593914 1.855850 2.606267 17 8 0 -4.597031 3.213809 2.370855 18 8 0 -3.758795 1.372432 3.330961 19 6 0 -5.577772 3.920816 1.580846 20 1 0 -6.425305 4.221219 2.203836 21 1 0 -5.083255 4.825289 1.217126 22 1 0 -5.947364 3.328876 0.737268 23 6 0 -2.846328 -0.945285 -2.616300 24 6 0 -1.381961 -1.255163 -0.693158 25 6 0 -1.597217 -2.734087 -0.974674 26 6 0 -3.101673 -2.983303 -1.306872 27 6 0 -3.826538 -1.693334 -1.734511 28 1 0 -2.455818 -1.635012 -3.374354 29 1 0 -1.368929 -3.253869 -0.036931 30 1 0 -3.122907 -3.651964 -2.171955 31 1 0 -4.731158 -1.943590 -2.290523 32 1 0 -1.935722 -1.023307 0.217413 33 8 0 -1.775881 -0.441759 -1.804111 34 8 0 -0.053376 -0.895045 -0.345994 35 8 0 -0.790286 -3.196529 -2.044083 36 1 0 0.152046 -3.166709 -1.755593 37 8 0 -3.835997 -3.527102 -0.216728 38 1 0 -3.535031 -4.440151 -0.057375 39 6 0 -3.461314 0.220803 -3.376992 40 8 0 -2.509329 0.936631 -3.961313 41 8 0 -4.659303 0.433025 -3.475514 42 6 0 1.475695 0.860381 -0.545873 43 6 0 3.312418 -0.647537 0.069159 44 6 0 3.254590 -1.036093 -1.414574 45 6 0 1.822365 -1.292099 -1.911994 46 6 0 0.796165 -0.290221 -1.319879 47 1 0 2.001716 1.514299 -1.244298 48 1 0 3.822241 -1.961845 -1.521041 49 1 0 1.840640 -1.181036 -2.991689 50 1 0 0.207285 0.135027 -2.121292 51 1 0 3.079628 -1.515608 0.692756 52 8 0 2.386111 0.388286 0.439043 53 8 0 4.600714 -0.161620 0.370835 54 8 0 3.800074 -0.010830 -2.213302 55 1 0 4.754219 0.003509 -1.999579 56 8 0 1.370131 -2.638422 -1.702163 57 1 0 1.387298 -2.839057 -0.747685 58 6 0 0.366954 1.671663 0.130589 59 8 0 0.103168 1.538662 1.466526 60 8 0 -0.323254 2.432756 -0.520269 61 6 0 0.606604 0.481448 2.327765 62 1 0 -0.030829 0.481752 3.215128 63 1 0 0.551862 -0.484052 1.829497 64 1 0 1.632144 0.687472 2.624283 65 6 0 6.900844 -0.775322 0.823730 66 6 0 7.129349 1.088610 2.321419 67 6 0 5.694862 0.909259 2.833780 68 6 0 5.237143 -0.542875 2.660251 69 6 0 5.429854 -0.973430 1.202545 70 1 0 7.503338 -1.426848 1.468190 71 1 0 5.042387 1.552602 2.242484 72 1 0 5.849882 -1.190725 3.292569 73 1 0 5.159836 -2.025968 1.092965 74 1 0 7.365215 2.147557 2.211553 75 8 0 7.309485 0.576207 0.999203 76 8 0 7.949957 0.451107 3.273334 77 1 0 8.865539 0.762664 3.156137 78 8 0 5.578402 1.380339 4.161542 79 1 0 6.152351 0.825622 4.723637 80 8 0 3.895318 -0.746601 3.084093 81 1 0 3.371098 0.015508 2.778122 82 6 0 7.229376 -1.135820 -0.620153 83 8 0 8.535466 -0.985744 -0.839958 84 8 0 6.426830 -1.521888 -1.449871 85 6 0 8.980370 -1.275913 -2.178180 86 1 0 8.476661 -0.625101 -2.897333 87 1 0 10.053976 -1.089871 -2.189344 88 1 0 8.773339 -2.318554 -2.432097 89 6 0 -2.931348 2.051303 -4.773303 90 1 0 -2.018895 2.544345 -5.101934 91 1 0 -3.511327 1.698928 -5.628971 92 1 0 -3.546264 2.743165 -4.190394 93 19 0 -3.125662 2.318722 -0.571638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0977786 0.0254033 0.0230603 Leave Link 202 at Thu Oct 23 05:52:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8902.2747614085 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 05:52:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 758 770 777 779 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 05:52:22 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 05:52:22 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.033435 0.055362 0.024088 Rot= 0.999994 0.000167 0.001771 0.002801 Ang= 0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.77968254422 Leave Link 401 at Thu Oct 23 05:52:40 2014, MaxMem= 1048576000 cpu: 146.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.19242413681 DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.19242413681 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-01 BMatP= 4.40D-01 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.76D-03 MaxDP=7.69D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-03 CP: 9.90D-01 E= -3494.98254788538 Delta-E= 0.209876251434 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.19242413681 IErMin= 1 ErrMin= 1.06D-02 ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D+00 BMatP= 4.40D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D+00 0.235D+00 Coeff: 0.765D+00 0.235D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=6.60D-02 DE= 2.10D-01 OVMax= 1.13D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-03 CP: 9.93D-01 4.08D-01 E= -3495.84187920063 Delta-E= -0.859331315249 Rises=F Damp=F DIIS: error= 6.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.84187920063 IErMin= 3 ErrMin= 6.30D-03 ErrMax= 6.30D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-01 BMatP= 4.40D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-01 0.260D+00 0.701D+00 Coeff: 0.395D-01 0.260D+00 0.701D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.30D-04 MaxDP=4.67D-02 DE=-8.59D-01 OVMax= 4.88D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.48D-04 CP: 9.90D-01 5.56D-01 7.35D-01 E= -3495.96814715240 Delta-E= -0.126267951773 Rises=F Damp=F DIIS: error= 3.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.96814715240 IErMin= 4 ErrMin= 3.80D-03 ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-02 BMatP= 2.07D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.111D+00 0.392D+00 0.515D+00 Coeff: -0.177D-01 0.111D+00 0.392D+00 0.515D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=2.34D-02 DE=-1.26D-01 OVMax= 2.88D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.91D-01 5.63D-01 7.75D-01 4.97D-01 E= -3495.99126308228 Delta-E= -0.023115929875 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3495.99126308228 IErMin= 5 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-03 BMatP= 3.29D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.300D-01 0.145D+00 0.311D+00 0.525D+00 Coeff: -0.109D-01 0.300D-01 0.145D+00 0.311D+00 0.525D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=9.09D-03 DE=-2.31D-02 OVMax= 1.27D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.71D-05 CP: 9.91D-01 5.61D-01 7.79D-01 5.63D-01 5.07D-01 E= -3495.99413186662 Delta-E= -0.002868784348 Rises=F Damp=F DIIS: error= 7.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3495.99413186662 IErMin= 6 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-04 BMatP= 4.52D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.692D-02 0.472D-01 0.140D+00 0.345D+00 0.465D+00 Coeff: -0.397D-02 0.692D-02 0.472D-01 0.140D+00 0.345D+00 0.465D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=3.55D-03 DE=-2.87D-03 OVMax= 5.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 9.91D-01 5.60D-01 7.81D-01 5.76D-01 5.83D-01 CP: 4.70D-01 E= -3495.99472676272 Delta-E= -0.000594896099 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3495.99472676272 IErMin= 7 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-05 BMatP= 7.93D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.801D-03 0.102D-01 0.450D-01 0.136D+00 0.255D+00 Coeff-Com: 0.554D+00 Coeff: -0.118D-02 0.801D-03 0.102D-01 0.450D-01 0.136D+00 0.255D+00 Coeff: 0.554D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=7.72D-04 DE=-5.95D-04 OVMax= 1.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 9.91D-01 5.60D-01 7.80D-01 5.79D-01 5.89D-01 CP: 5.20D-01 6.42D-01 E= -3495.99475678341 Delta-E= -0.000030020690 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3495.99475678341 IErMin= 8 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-06 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03-0.167D-03 0.213D-02 0.157D-01 0.540D-01 0.117D+00 Coeff-Com: 0.338D+00 0.474D+00 Coeff: -0.372D-03-0.167D-03 0.213D-02 0.157D-01 0.540D-01 0.117D+00 Coeff: 0.338D+00 0.474D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.30D-04 DE=-3.00D-05 OVMax= 3.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.26D-01 6.74D-01 5.80D-01 E= -3495.99476110745 Delta-E= -0.000004324042 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3495.99476110745 IErMin= 9 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-07 BMatP= 5.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.160D-03 0.310D-03 0.492D-02 0.186D-01 0.445D-01 Coeff-Com: 0.142D+00 0.265D+00 0.525D+00 Coeff: -0.110D-03-0.160D-03 0.310D-03 0.492D-02 0.186D-01 0.445D-01 Coeff: 0.142D+00 0.265D+00 0.525D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=1.11D-04 DE=-4.32D-06 OVMax= 1.55D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.29D-01 6.80D-01 6.16D-01 6.81D-01 E= -3495.99476137106 Delta-E= -0.000000263604 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3495.99476137106 IErMin=10 ErrMin= 6.41D-06 ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.12D-08 BMatP= 3.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-05-0.683D-04-0.204D-03 0.283D-03 0.204D-02 0.736D-02 Coeff-Com: 0.290D-01 0.820D-01 0.346D+00 0.534D+00 Coeff: -0.733D-05-0.683D-04-0.204D-03 0.283D-03 0.204D-02 0.736D-02 Coeff: 0.290D-01 0.820D-01 0.346D+00 0.534D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=4.35D-05 DE=-2.64D-07 OVMax= 5.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.29D-01 6.85D-01 6.25D-01 7.56D-01 6.68D-01 E= -3495.99476143942 Delta-E= -0.000000068365 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3495.99476143942 IErMin=11 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-09 BMatP= 9.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.149D-04-0.155D-03-0.544D-03-0.156D-02-0.230D-02 Coeff-Com: -0.474D-02 0.630D-02 0.118D+00 0.294D+00 0.591D+00 Coeff: 0.114D-04-0.149D-04-0.155D-03-0.544D-03-0.156D-02-0.230D-02 Coeff: -0.474D-02 0.630D-02 0.118D+00 0.294D+00 0.591D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.30D-05 DE=-6.84D-08 OVMax= 1.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.14D-08 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.29D-01 6.85D-01 6.29D-01 7.79D-01 7.19D-01 CP: 7.21D-01 E= -3495.99476144611 Delta-E= -0.000000006685 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3495.99476144611 IErMin=12 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.38D-10 BMatP= 8.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-05-0.547D-06-0.521D-04-0.280D-03-0.915D-03-0.173D-02 Coeff-Com: -0.483D-02-0.463D-02 0.235D-01 0.870D-01 0.281D+00 0.621D+00 Coeff: 0.586D-05-0.547D-06-0.521D-04-0.280D-03-0.915D-03-0.173D-02 Coeff: -0.483D-02-0.463D-02 0.235D-01 0.870D-01 0.281D+00 0.621D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=3.17D-06 DE=-6.68D-09 OVMax= 8.08D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.29D-01 6.85D-01 6.30D-01 7.84D-01 7.36D-01 CP: 7.83D-01 7.63D-01 E= -3495.99476144614 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3495.99476144614 IErMin=13 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-10 BMatP= 6.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-05 0.168D-05-0.151D-04-0.117D-03-0.405D-03-0.858D-03 Coeff-Com: -0.259D-02-0.399D-02-0.203D-03 0.182D-01 0.105D+00 0.393D+00 Coeff-Com: 0.492D+00 Coeff: 0.212D-05 0.168D-05-0.151D-04-0.117D-03-0.405D-03-0.858D-03 Coeff: -0.259D-02-0.399D-02-0.203D-03 0.182D-01 0.105D+00 0.393D+00 Coeff: 0.492D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.44D-06 DE=-2.91D-11 OVMax= 4.42D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.90D-09 CP: 9.91D-01 5.60D-01 7.80D-01 5.78D-01 5.93D-01 CP: 5.29D-01 6.85D-01 6.30D-01 7.86D-01 7.38D-01 CP: 7.96D-01 8.38D-01 6.03D-01 E= -3495.99476144645 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3495.99476144645 IErMin=14 ErrMin= 9.73D-08 ErrMax= 9.73D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06 0.822D-06 0.766D-06-0.152D-04-0.619D-04-0.169D-03 Coeff-Com: -0.558D-03-0.130D-02-0.371D-02-0.409D-02 0.103D-01 0.110D+00 Coeff-Com: 0.266D+00 0.624D+00 Coeff: 0.341D-06 0.822D-06 0.766D-06-0.152D-04-0.619D-04-0.169D-03 Coeff: -0.558D-03-0.130D-02-0.371D-02-0.409D-02 0.103D-01 0.110D+00 Coeff: 0.266D+00 0.624D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=5.15D-07 DE=-3.15D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -3495.99476145 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0074 KE= 3.470303046960D+03 PE=-2.597541402801D+04 EE= 1.010684145819D+04 Leave Link 502 at Thu Oct 23 05:59:01 2014, MaxMem= 1048576000 cpu: 3036.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 05:59:02 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 05:59:02 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 06:00:18 2014, MaxMem= 1048576000 cpu: 607.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.54870390D+00 7.18166107D-01-2.38797012D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003485856 -0.002507839 0.000351972 2 6 0.008250869 0.005583930 0.002249196 3 6 0.000959178 -0.000037921 0.001496478 4 6 0.000345230 -0.003552025 0.004691345 5 6 -0.001509409 -0.001593509 -0.003631833 6 1 -0.001512407 -0.000313371 -0.003531297 7 1 -0.002896306 0.001727286 -0.001481401 8 1 -0.000820311 0.001654002 0.000657854 9 1 -0.000694851 -0.002839554 0.001244529 10 8 0.002553714 -0.003587609 -0.008169766 11 8 -0.003592739 0.004320507 -0.001159252 12 8 0.000919541 0.003419719 0.000638678 13 1 -0.004997227 -0.002551066 0.002957278 14 8 0.004361781 -0.001866490 -0.001885627 15 1 -0.001869950 0.004475681 -0.001562444 16 6 0.001948774 0.004023261 0.003809778 17 8 0.001157704 -0.006510327 0.000044418 18 8 -0.002550480 0.008056267 -0.002048987 19 6 -0.001053082 -0.000285153 0.000019140 20 1 0.000391690 -0.000904186 0.000784821 21 1 0.001555618 -0.000393877 0.001907937 22 1 0.000969493 -0.000192187 0.001015645 23 6 0.003882217 -0.002013280 0.002069408 24 6 0.001310137 0.002917705 0.000664995 25 6 0.007035643 -0.007282246 -0.012315947 26 6 -0.003064983 -0.001798084 0.008336588 27 6 -0.001877535 -0.004758766 0.002446848 28 1 0.003502849 -0.001730051 -0.000573620 29 1 -0.000534929 -0.003612976 0.003788141 30 1 0.001814612 -0.002830999 -0.002178983 31 1 -0.004041754 0.000423858 0.000711470 32 1 -0.006097207 0.006495718 -0.002116226 33 8 -0.006345766 0.005135418 0.003394769 34 8 -0.001373118 -0.009508918 -0.005053196 35 8 -0.055139233 -0.010497520 0.002736031 36 1 -0.020234360 0.002095484 -0.019692038 37 8 0.000729521 -0.001029559 -0.000240159 38 1 -0.000679430 0.004171997 -0.001241437 39 6 0.002459520 -0.005149864 0.001391427 40 8 -0.000082171 0.004138547 -0.000557770 41 8 0.003283371 0.003427424 -0.002928873 42 6 0.006945849 -0.002170413 -0.000377971 43 6 -0.001986671 0.006733915 0.000919458 44 6 -0.001711278 -0.002588603 0.002971473 45 6 -0.004410867 0.002700449 0.000364200 46 6 0.004359524 0.008649035 0.004160738 47 1 -0.000850713 0.002586919 -0.002749132 48 1 0.002769046 -0.003632150 -0.001348556 49 1 0.001298531 0.000002312 -0.003651423 50 1 -0.003192341 0.001865687 -0.001659153 51 1 0.000654445 -0.001462323 0.003097246 52 8 0.006933321 -0.006328988 -0.007330551 53 8 -0.003612720 -0.000115308 -0.006116098 54 8 0.002334150 0.000507825 -0.002288185 55 1 -0.003600075 0.000385673 -0.000077339 56 8 0.066087813 0.006382073 0.022261187 57 1 0.010370627 0.005992054 0.001545921 58 6 0.001639588 -0.009647316 0.030366165 59 8 0.001357985 0.001473591 -0.020960157 60 8 -0.006862583 0.002371430 -0.004037382 61 6 -0.001234502 -0.000823804 0.003473556 62 1 -0.002745647 0.003976939 -0.002874413 63 1 -0.000608705 0.001336349 0.000541523 64 1 -0.002549548 0.002938720 0.000811856 65 6 -0.002875417 0.001446239 0.001407436 66 6 0.000896520 -0.004202910 -0.003583742 67 6 -0.000196862 0.002843462 0.005474775 68 6 -0.003353374 -0.001039439 0.003420079 69 6 0.001617410 0.001111976 0.001862100 70 1 0.001028893 -0.001953947 0.001645613 71 1 -0.001422795 0.000983347 -0.002987021 72 1 0.000896491 -0.001493038 0.002152918 73 1 0.000249536 -0.003541420 -0.000874029 74 1 0.001893506 0.002290520 0.002233736 75 8 -0.001164996 0.004356871 0.004513234 76 8 0.005644415 0.000976789 -0.003318874 77 1 -0.003176380 -0.002260138 -0.000045103 78 8 -0.001050195 -0.002857555 0.001585950 79 1 -0.000479234 0.003264626 -0.003941655 80 8 -0.001152497 0.001968692 -0.001939917 81 1 0.004428729 -0.002419879 0.001153279 82 6 -0.000398044 0.000704447 0.000484975 83 8 -0.000050909 -0.001069808 -0.002241305 84 8 0.000369116 0.000638188 -0.000892720 85 6 0.001517050 -0.000837171 -0.004056774 86 1 -0.000335708 0.000034937 0.000474425 87 1 -0.000246679 0.000413234 0.001754542 88 1 -0.000377750 0.000061839 0.000409030 89 6 -0.002617006 0.003958008 -0.003402432 90 1 0.001088105 -0.000961530 -0.000060658 91 1 0.000247512 -0.000516928 0.000149072 92 1 -0.000245187 -0.000459558 0.000224527 93 19 0.004902165 -0.007293347 0.004315682 ------------------------------------------------------------------- Cartesian Forces: Max 0.066087813 RMS 0.006862687 Leave Link 716 at Thu Oct 23 06:00:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141550331 RMS 0.015915414 Search for a local minimum. Step number 3 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15915D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.07D-02 DEPred=-5.08D-02 R=-2.11D-01 Trust test=-2.11D-01 RLast= 8.71D-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 -0.53069. Iteration 1 RMS(Cart)= 0.22444795 RMS(Int)= 0.00573739 Iteration 2 RMS(Cart)= 0.03786527 RMS(Int)= 0.00017357 Iteration 3 RMS(Cart)= 0.00039936 RMS(Int)= 0.00011334 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011334 ITry= 1 IFail=0 DXMaxC= 1.07D+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 2.52567 0.00281 0.00247 0.00000 0.00242 2.52809 R2 2.58788 0.00327 0.00808 0.00000 0.00819 2.59607 R3 2.83222 0.00568 -0.00302 0.00000 -0.00316 2.82906 R4 2.89161 0.00382 0.01988 0.00000 0.01991 2.91152 R5 2.05718 0.00317 0.01840 0.00000 0.01840 2.07558 R6 2.72563 -0.00415 -0.01054 0.00000 -0.01052 2.71512 R7 2.68116 -0.00277 -0.00231 0.00000 -0.00239 2.67877 R8 2.92181 -0.00183 0.01081 0.00000 0.01081 2.93263 R9 2.06389 0.00304 0.01589 0.00000 0.01589 2.07978 R10 2.69399 -0.00216 -0.01078 0.00000 -0.01078 2.68320 R11 2.84949 -0.00205 -0.00245 0.00000 -0.00253 2.84696 R12 2.05589 0.00365 0.01827 0.00000 0.01827 2.07416 R13 2.69919 -0.00456 -0.01633 0.00000 -0.01633 2.68286 R14 2.04200 0.00191 0.01039 0.00000 0.01039 2.05239 R15 6.41518 -0.00450 0.01571 0.00000 0.01592 6.43110 R16 2.70018 -0.00299 -0.00509 0.00000 -0.00499 2.69518 R17 6.14603 -0.00813 0.01179 0.00000 0.01188 6.15790 R18 1.85374 -0.00390 -0.01523 0.00000 -0.01523 1.83851 R19 1.84274 -0.00427 -0.01592 0.00000 -0.01592 1.82682 R20 2.60445 -0.00938 0.00203 0.00000 0.00200 2.60645 R21 2.28047 -0.00622 0.00409 0.00000 0.00409 2.28455 R22 2.72922 -0.00411 -0.02069 0.00000 -0.02068 2.70854 R23 6.44293 0.00240 -0.00978 0.00000 -0.00981 6.43313 R24 2.06722 -0.00010 0.00151 0.00000 0.00151 2.06872 R25 2.06570 -0.00026 0.00147 0.00000 0.00147 2.06717 R26 2.06890 -0.00063 0.00353 0.00000 0.00351 2.07240 R27 6.18020 0.00061 -0.00912 0.00000 -0.00917 6.17103 R28 2.86463 0.01878 0.03140 0.00000 0.03127 2.89589 R29 2.07256 0.00273 0.01512 0.00000 0.01512 2.08768 R30 2.71164 0.00587 -0.00476 0.00000 -0.00485 2.70679 R31 2.87625 0.00433 0.00684 0.00000 0.00684 2.88308 R32 2.87388 0.04348 0.02784 0.00000 0.02778 2.90166 R33 2.06106 0.00271 0.02041 0.00000 0.02041 2.08147 R34 2.70635 0.00333 -0.01276 0.00000 -0.01271 2.69364 R35 2.68271 0.07454 -0.01066 0.00000 -0.01066 2.67204 R36 2.94934 -0.01169 0.00510 0.00000 0.00509 2.95443 R37 2.07151 0.00484 0.01464 0.00000 0.01464 2.08615 R38 2.67823 -0.02737 -0.00911 0.00000 -0.00911 2.66913 R39 2.91062 -0.01577 0.01335 0.00000 0.01337 2.92400 R40 2.06657 0.00342 0.01823 0.00000 0.01823 2.08480 R41 2.68804 -0.00237 -0.00936 0.00000 -0.00936 2.67868 R42 2.06155 0.00289 0.01610 0.00000 0.01610 2.07765 R43 6.25644 0.00294 0.04496 0.00000 0.04489 6.30133 R44 2.69641 0.03770 0.00098 0.00000 0.00098 2.69740 R45 1.86318 -0.02504 -0.01716 0.00000 -0.01716 1.84602 R46 1.84152 -0.00432 -0.01644 0.00000 -0.01644 1.82508 R47 2.50709 0.00378 0.01958 0.00000 0.01958 2.52666 R48 2.30664 -0.00239 0.00044 0.00000 0.00044 2.30708 R49 2.72535 0.00375 -0.01708 0.00000 -0.01708 2.70827 R50 2.91822 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0.01712 0.00000 0.01709 -0.91529 D274 -3.01117 -0.00116 0.00868 0.00000 0.00844 -3.00272 D275 1.14963 0.00149 0.02375 0.00000 0.02394 1.17357 D276 -2.83794 -0.00098 -0.00311 0.00000 -0.00287 -2.84081 D277 -0.73646 0.00047 0.02859 0.00000 0.02851 -0.70795 D278 1.29187 -0.00152 -0.00400 0.00000 -0.00415 1.28771 D279 -0.93808 0.00115 -0.00218 0.00000 -0.00219 -0.94027 D280 1.12950 0.00095 0.01096 0.00000 0.01096 1.14046 D281 -3.10921 0.00087 -0.01013 0.00000 -0.01013 -3.11933 D282 1.12834 0.00040 0.01074 0.00000 0.01071 1.13905 D283 -3.08727 0.00020 0.02388 0.00000 0.02387 -3.06340 D284 -1.04279 0.00012 0.00279 0.00000 0.00277 -1.04001 D285 -3.11881 0.00031 -0.01110 0.00000 -0.01111 -3.12991 D286 -1.05123 0.00010 0.00204 0.00000 0.00205 -1.04918 D287 0.99325 0.00002 -0.01905 0.00000 -0.01904 0.97421 D288 -1.10873 0.00137 -0.01432 0.00000 -0.01432 -1.12305 D289 1.07229 0.00122 -0.01251 0.00000 -0.01244 1.05985 D290 -3.14107 0.00146 -0.01249 0.00000 -0.01256 3.12956 D291 -1.09615 0.00143 0.02349 0.00000 0.02345 -1.07270 D292 0.99085 -0.00114 0.01467 0.00000 0.01472 1.00557 D293 3.08274 -0.00107 0.00269 0.00000 0.00274 3.08548 D294 3.10943 0.00156 0.00570 0.00000 0.00564 3.11508 D295 -1.08676 -0.00101 -0.00313 0.00000 -0.00308 -1.08984 D296 1.00513 -0.00095 -0.01511 0.00000 -0.01506 0.99007 D297 1.08862 0.00143 0.03569 0.00000 0.03563 1.12424 D298 -3.10758 -0.00114 0.02686 0.00000 0.02690 -3.08068 D299 -1.01569 -0.00107 0.01489 0.00000 0.01492 -1.00077 D300 0.72143 -0.00044 0.00269 0.00000 0.00264 0.72407 D301 -1.43459 -0.00034 -0.00217 0.00000 -0.00219 -1.43677 D302 2.80111 -0.00045 0.00611 0.00000 0.00617 2.80728 D303 -3.12620 0.00014 -0.00619 0.00000 -0.00630 -3.13250 D304 0.03168 -0.00003 0.00645 0.00000 0.00657 0.03824 D305 1.04018 0.00023 0.00818 0.00000 0.00812 1.04830 D306 3.12619 0.00003 -0.00008 0.00000 -0.00007 3.12612 D307 -1.06882 -0.00015 -0.00932 0.00000 -0.00927 -1.07809 Item Value Threshold Converged? Maximum Force 0.141550 0.000450 NO RMS Force 0.015915 0.000300 NO Maximum Displacement 1.066650 0.001800 NO RMS Displacement 0.257396 0.001200 NO Predicted change in Energy=-2.411205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:00:19 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.399271 0.793217 1.904811 2 6 0 -5.247704 -0.861055 0.132593 3 6 0 -6.450012 -0.102625 -0.461566 4 6 0 -7.454874 0.253665 0.666102 5 6 0 -6.712730 0.993504 1.748484 6 1 0 -6.949342 -0.755123 -1.193805 7 1 0 -8.223236 0.908321 0.235101 8 1 0 -7.245015 1.732304 2.340443 9 1 0 -5.497901 -1.892960 0.413563 10 8 0 -4.687424 -0.201562 1.279540 11 8 0 -4.082178 -0.805337 -0.672315 12 8 0 -6.032735 1.120437 -1.049858 13 1 0 -5.697858 0.933802 -1.944037 14 8 0 -8.186371 -0.872845 1.125941 15 1 0 -7.617397 -1.418920 1.685049 16 6 0 -4.444264 1.567632 2.758906 17 8 0 -4.385834 2.942415 2.664264 18 8 0 -3.604882 1.040848 3.451335 19 6 0 -5.344813 3.737876 1.955785 20 1 0 -6.170839 4.011229 2.620144 21 1 0 -4.809305 4.647020 1.667161 22 1 0 -5.751861 3.241712 1.066507 23 6 0 -2.858652 -0.837115 -2.664372 24 6 0 -1.377245 -1.376615 -0.822374 25 6 0 -1.690343 -2.836191 -1.182009 26 6 0 -3.211048 -2.979596 -1.515423 27 6 0 -3.876748 -1.617849 -1.826331 28 1 0 -2.510054 -1.476276 -3.495292 29 1 0 -1.461159 -3.437349 -0.284917 30 1 0 -3.294873 -3.586889 -2.432638 31 1 0 -4.809124 -1.773460 -2.387789 32 1 0 -1.882349 -1.146751 0.129077 33 8 0 -1.740306 -0.460652 -1.852424 34 8 0 -0.036186 -1.069084 -0.496276 35 8 0 -0.954866 -3.293018 -2.297971 36 1 0 -0.016657 -3.350349 -2.031974 37 8 0 -3.946513 -3.576006 -0.460584 38 1 0 -3.682076 -4.502596 -0.395343 39 6 0 -3.413160 0.438018 -3.292230 40 8 0 -2.435055 1.189798 -3.807834 41 8 0 -4.592045 0.748582 -3.357551 42 6 0 1.513204 0.662478 -0.821573 43 6 0 3.306156 -0.757065 0.031564 44 6 0 3.333194 -1.296319 -1.413128 45 6 0 1.915447 -1.612075 -1.939406 46 6 0 0.854465 -0.563052 -1.490331 47 1 0 2.092417 1.218875 -1.576374 48 1 0 3.921705 -2.227081 -1.400886 49 1 0 1.958838 -1.623993 -3.035328 50 1 0 0.303415 -0.215094 -2.369321 51 1 0 3.032180 -1.564652 0.730651 52 8 0 2.379072 0.314512 0.250764 53 8 0 4.560154 -0.190231 0.346073 54 8 0 3.906191 -0.365084 -2.302179 55 1 0 4.844218 -0.312971 -2.066691 56 8 0 1.498605 -2.937737 -1.619777 57 1 0 1.503528 -3.047608 -0.658468 58 6 0 0.399590 1.581819 -0.311053 59 8 0 0.041242 1.693962 1.007550 60 8 0 -0.242524 2.277840 -1.078074 61 6 0 0.401274 0.759660 2.039055 62 1 0 -0.285302 0.971016 2.863740 63 1 0 0.280645 -0.272999 1.707359 64 1 0 1.425583 0.925098 2.375237 65 6 0 6.847666 -0.684500 0.955500 66 6 0 6.994092 1.370426 2.189376 67 6 0 5.546429 1.218683 2.702406 68 6 0 5.131065 -0.263797 2.710149 69 6 0 5.363741 -0.869618 1.311862 70 1 0 7.445369 -1.234758 1.704786 71 1 0 4.880788 1.780067 2.030966 72 1 0 5.739422 -0.820937 3.439938 73 1 0 5.122595 -1.943676 1.327261 74 1 0 7.211237 2.415341 1.926877 75 8 0 7.225936 0.688043 0.961195 76 8 0 7.835155 0.873708 3.200364 77 1 0 8.731259 1.194903 3.039669 78 8 0 5.380202 1.850210 3.950929 79 1 0 5.937954 1.390069 4.594034 80 8 0 3.800664 -0.466109 3.144601 81 1 0 3.250741 0.223289 2.747329 82 6 0 7.222216 -1.229510 -0.419827 83 8 0 8.538741 -1.096650 -0.646076 84 8 0 6.461361 -1.750684 -1.214503 85 6 0 9.025650 -1.558872 -1.908951 86 1 0 8.545836 -1.023295 -2.733057 87 1 0 10.095306 -1.345063 -1.890207 88 1 0 8.853986 -2.632838 -2.024834 89 6 0 -2.799505 2.417270 -4.451588 90 1 0 -1.848350 2.875131 -4.723787 91 1 0 -3.405136 2.223708 -5.340841 92 1 0 -3.356732 3.073033 -3.774289 93 19 0 -2.988036 2.248297 -0.361190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0960101 0.0258501 0.0233471 Leave Link 202 at Thu Oct 23 06:00:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8909.2754172959 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:00:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.02D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 777 789 790 793 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:00:22 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:00:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.015392 0.027520 0.009846 Rot= 0.999999 0.000142 0.000867 0.001366 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.018151 -0.027693 -0.014302 Rot= 0.999999 0.000217 -0.000878 -0.001354 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.69D-01 Max alpha theta= 9.741 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:00:26 2014, MaxMem= 1048576000 cpu: 33.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02110463143 DIIS: error= 8.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02110463143 IErMin= 1 ErrMin= 8.83D-04 ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.167 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=9.55D-03 OVMax= 8.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -3496.02273747804 Delta-E= -0.001632846614 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02273747804 IErMin= 1 ErrMin= 8.83D-04 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.405D+00 0.595D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.399D+00 0.601D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=7.76D-03 DE=-1.63D-03 OVMax= 6.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 8.33D-01 E= -3496.02330485888 Delta-E= -0.000567380837 Rises=F Damp=F DIIS: error= 9.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.02330485888 IErMin= 1 ErrMin= 8.83D-04 ErrMax= 9.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.29D-03 Coeff-Com: 0.323D-02 0.397D+00 0.600D+00 Coeff-En: 0.000D+00 0.335D+00 0.665D+00 Coeff: 0.320D-02 0.396D+00 0.601D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.52D-03 DE=-5.67D-04 OVMax= 2.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.75D-06 CP: 1.00D+00 9.21D-01 6.18D-01 E= -3496.02372415687 Delta-E= -0.000419297996 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.02372415687 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.946D-02 0.213D+00 0.347D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.945D-02 0.212D+00 0.346D+00 0.451D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=8.44D-04 DE=-4.19D-04 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 9.22D-01 6.41D-01 5.16D-01 E= -3496.02373995329 Delta-E= -0.000015796413 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.02373995329 IErMin= 5 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.790D-01 0.134D+00 0.292D+00 0.501D+00 Coeff: -0.583D-02 0.790D-01 0.134D+00 0.292D+00 0.501D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.78D-04 DE=-1.58D-05 OVMax= 3.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.23D-01 6.40D-01 5.71D-01 5.87D-01 E= -3496.02374227112 Delta-E= -0.000002317829 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.02374227112 IErMin= 6 ErrMin= 7.95D-06 ErrMax= 7.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.260D-01 0.449D-01 0.124D+00 0.282D+00 0.525D+00 Coeff: -0.239D-02 0.260D-01 0.449D-01 0.124D+00 0.282D+00 0.525D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=4.83D-05 DE=-2.32D-06 OVMax= 5.62D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 9.23D-01 6.41D-01 5.83D-01 6.41D-01 CP: 6.81D-01 E= -3496.02374244012 Delta-E= -0.000000168999 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.02374244012 IErMin= 7 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03 0.264D-02 0.458D-02 0.226D-01 0.729D-01 0.238D+00 Coeff-Com: 0.660D+00 Coeff: -0.389D-03 0.264D-02 0.458D-02 0.226D-01 0.729D-01 0.238D+00 Coeff: 0.660D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.28D-05 DE=-1.69D-07 OVMax= 1.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 9.23D-01 6.41D-01 5.84D-01 6.48D-01 CP: 7.28D-01 7.49D-01 E= -3496.02374244855 Delta-E= -0.000000008431 Rises=F Damp=F DIIS: error= 7.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.02374244855 IErMin= 8 ErrMin= 7.74D-07 ErrMax= 7.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04-0.144D-02-0.249D-02-0.974D-03 0.114D-01 0.795D-01 Coeff-Com: 0.387D+00 0.527D+00 Coeff: 0.248D-04-0.144D-02-0.249D-02-0.974D-03 0.114D-01 0.795D-01 Coeff: 0.387D+00 0.527D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=6.85D-06 DE=-8.43D-09 OVMax= 9.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 9.23D-01 6.41D-01 5.85D-01 6.50D-01 CP: 7.36D-01 8.06D-01 6.45D-01 E= -3496.02374245035 Delta-E= -0.000000001801 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.02374245035 IErMin= 9 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-04-0.107D-02-0.185D-02-0.239D-02 0.127D-02 0.277D-01 Coeff-Com: 0.178D+00 0.309D+00 0.489D+00 Coeff: 0.458D-04-0.107D-02-0.185D-02-0.239D-02 0.127D-02 0.277D-01 Coeff: 0.178D+00 0.309D+00 0.489D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.14D-06 DE=-1.80D-09 OVMax= 4.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 9.23D-01 6.41D-01 5.85D-01 6.50D-01 CP: 7.38D-01 8.13D-01 6.75D-01 6.12D-01 E= -3496.02374245053 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.02374245053 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.424D-03-0.728D-03-0.132D-02-0.991D-03 0.366D-02 Coeff-Com: 0.467D-01 0.103D+00 0.315D+00 0.536D+00 Coeff: 0.243D-04-0.424D-03-0.728D-03-0.132D-02-0.991D-03 0.366D-02 Coeff: 0.467D-01 0.103D+00 0.315D+00 0.536D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=9.64D-07 DE=-1.86D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -3496.02374245 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0075 KE= 3.469985431008D+03 PE=-2.598884421422D+04 EE= 1.011355962347D+04 Leave Link 502 at Thu Oct 23 06:04:51 2014, MaxMem= 1048576000 cpu: 2108.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:04:52 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:04:52 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 06:06:08 2014, MaxMem= 1048576000 cpu: 607.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.80999312D+00 6.72974285D-01-1.83059424D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002493737 -0.003066195 0.002334721 2 6 0.011306477 0.001889951 0.003894987 3 6 -0.001025757 -0.000666754 0.002514072 4 6 -0.003244710 -0.002991895 -0.000855819 5 6 -0.002985639 0.002330343 -0.002254458 6 1 0.000224334 0.002059864 0.001770681 7 1 0.004539876 0.000044606 -0.000753964 8 1 0.002218543 -0.000169340 -0.001029289 9 1 0.001118911 0.002401879 -0.002004983 10 8 -0.007303385 0.006336514 0.002209852 11 8 -0.003404428 -0.000753594 -0.010250278 12 8 0.001351884 0.003843764 0.004615112 13 1 0.000077336 -0.001573071 -0.003711366 14 8 -0.001730345 -0.002553919 -0.003213305 15 1 0.001981318 -0.000911746 0.003879341 16 6 0.013468435 0.008987371 0.014899766 17 8 -0.004635483 -0.011505097 -0.006140037 18 8 -0.005163278 -0.002957191 -0.005539957 19 6 -0.002550989 0.005858956 -0.001947236 20 1 0.000206218 0.000148363 -0.000483039 21 1 -0.001254258 0.000466765 0.001045567 22 1 0.001643274 -0.000249838 0.001793044 23 6 0.001866864 -0.003874452 -0.003353104 24 6 0.002300862 0.006472165 0.008930645 25 6 0.005475587 -0.002442119 -0.007224323 26 6 -0.003862976 -0.001873753 0.004049421 27 6 -0.000253219 -0.003142958 -0.004201086 28 1 -0.000531144 0.000718769 0.002447687 29 1 -0.003250177 0.001028414 -0.000135595 30 1 0.004352707 0.001953753 0.001722136 31 1 0.001936505 0.000645067 0.001718797 32 1 -0.005160908 0.000318805 -0.007096106 33 8 -0.013496067 0.000748439 0.002111080 34 8 0.004357007 -0.012552796 -0.000748761 35 8 -0.019707747 0.001461317 -0.002501791 36 1 0.005041277 0.002373903 -0.003975643 37 8 -0.003210054 0.005841521 0.000728660 38 1 0.000749276 -0.004004389 0.000860873 39 6 0.002403542 0.007158734 -0.006315602 40 8 -0.000542826 -0.010261035 0.007320586 41 8 0.001237608 -0.002377886 0.001115813 42 6 0.008833899 0.002703355 -0.001614134 43 6 0.001874112 0.010544220 0.001273848 44 6 -0.002388499 -0.004432123 0.001049771 45 6 0.000304176 -0.000848746 -0.005888284 46 6 0.002401230 0.008837890 -0.004186050 47 1 -0.005118921 -0.000297951 0.000836800 48 1 -0.002488670 0.001277106 0.000271032 49 1 0.003257435 0.003347520 0.003713927 50 1 -0.000140940 -0.001033511 0.005128677 51 1 0.004248928 0.002522826 0.000286430 52 8 -0.004855482 -0.007690464 -0.005337988 53 8 -0.001666593 -0.008401974 -0.000782207 54 8 -0.005356668 0.001886626 -0.001862681 55 1 0.004460454 0.000300236 0.002435938 56 8 0.013276228 -0.004190529 0.006821312 57 1 0.000215128 0.000687384 0.004683868 58 6 -0.009017459 0.009482834 0.019237765 59 8 0.004273756 -0.006008818 -0.020043852 60 8 0.000524135 -0.002578466 -0.006604576 61 6 0.001194176 -0.004121472 0.011340870 62 1 -0.000426093 0.000367820 -0.001880365 63 1 0.000284546 0.002381376 -0.000632523 64 1 -0.002496450 0.001649041 -0.000862593 65 6 -0.000340437 -0.001798659 0.003033860 66 6 0.002527341 -0.002466429 -0.005247915 67 6 -0.000937260 0.003683989 0.000842350 68 6 0.000409745 -0.003315369 0.000986507 69 6 0.006554251 -0.001859243 0.002481724 70 1 -0.001426563 0.000830422 -0.002094960 71 1 0.002856702 -0.004719456 -0.002213869 72 1 0.001512411 0.002678970 -0.003203815 73 1 0.001012795 0.002340666 -0.000117242 74 1 -0.000330971 -0.001678196 0.005088982 75 8 -0.005146334 0.002902471 -0.003092701 76 8 -0.005141243 0.000813721 0.004481147 77 1 0.004485474 0.000323532 -0.001076380 78 8 -0.003348194 0.001639357 0.000321064 79 1 0.004207031 -0.001086232 0.001485471 80 8 -0.003335462 -0.001125851 0.000217114 81 1 -0.000353780 0.002678588 -0.001499904 82 6 0.008363940 -0.002730018 -0.006609633 83 8 -0.008179765 0.002962633 0.009140750 84 8 -0.002645235 0.001816175 0.001530315 85 6 0.004303266 -0.001549324 -0.005108575 86 1 -0.000508313 -0.000219063 0.000742821 87 1 -0.000610562 -0.000538556 -0.000991162 88 1 -0.000698723 0.000522378 0.000338620 89 6 0.000367426 0.006199663 -0.005003833 90 1 -0.001390188 0.000688740 -0.000606768 91 1 -0.000036542 -0.000446893 0.000806665 92 1 -0.000185256 -0.001227200 0.000068614 93 19 0.004771305 -0.006866233 0.001688666 ------------------------------------------------------------------- Cartesian Forces: Max 0.020043852 RMS 0.004651074 Leave Link 716 at Thu Oct 23 06:06:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036837816 RMS 0.004289667 Search for a local minimum. Step number 4 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42897D-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 --- 0.00282 0.00307 0.00325 0.00326 0.00347 Eigenvalues --- 0.00496 0.00546 0.00579 0.00601 0.00744 Eigenvalues --- 0.00769 0.00783 0.00785 0.01009 0.01113 Eigenvalues --- 0.01201 0.01227 0.01272 0.01306 0.01382 Eigenvalues --- 0.01401 0.01430 0.01470 0.01505 0.01523 Eigenvalues --- 0.01554 0.01575 0.01581 0.01583 0.01586 Eigenvalues --- 0.01594 0.01613 0.01659 0.01665 0.01673 Eigenvalues --- 0.01692 0.01709 0.01716 0.01937 0.02037 Eigenvalues --- 0.02111 0.02134 0.02247 0.02290 0.02462 Eigenvalues --- 0.02667 0.02758 0.03114 0.03158 0.03176 Eigenvalues --- 0.03245 0.03356 0.03586 0.03979 0.04106 Eigenvalues --- 0.04277 0.04327 0.04352 0.04367 0.04565 Eigenvalues --- 0.04573 0.04614 0.04638 0.04697 0.04722 Eigenvalues --- 0.04735 0.04748 0.04816 0.04916 0.04967 Eigenvalues --- 0.04978 0.05077 0.05166 0.05187 0.05235 Eigenvalues --- 0.05372 0.05484 0.05556 0.05658 0.05821 Eigenvalues --- 0.06135 0.06230 0.06284 0.06301 0.06379 Eigenvalues --- 0.06439 0.06472 0.06525 0.06726 0.06835 Eigenvalues --- 0.06871 0.06961 0.07017 0.07035 0.07127 Eigenvalues --- 0.07202 0.07273 0.07375 0.07659 0.07845 Eigenvalues --- 0.07902 0.08085 0.08298 0.08406 0.08819 Eigenvalues --- 0.09162 0.09438 0.09450 0.09831 0.10130 Eigenvalues --- 0.10184 0.10224 0.10575 0.10802 0.10804 Eigenvalues --- 0.10821 0.11076 0.11208 0.11653 0.11832 Eigenvalues --- 0.12321 0.12842 0.12999 0.13518 0.13698 Eigenvalues --- 0.13872 0.14192 0.14799 0.14993 0.15282 Eigenvalues --- 0.15701 0.15786 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16393 Eigenvalues --- 0.16530 0.16721 0.17012 0.17346 0.17394 Eigenvalues --- 0.17834 0.17961 0.18200 0.18818 0.19258 Eigenvalues --- 0.19567 0.19900 0.20178 0.20348 0.20677 Eigenvalues --- 0.21180 0.22406 0.23347 0.24856 0.24931 Eigenvalues --- 0.24955 0.24993 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25314 Eigenvalues --- 0.25549 0.25592 0.25693 0.25861 0.26201 Eigenvalues --- 0.26572 0.26598 0.26788 0.26963 0.27142 Eigenvalues --- 0.27924 0.28831 0.29003 0.29105 0.29335 Eigenvalues --- 0.29685 0.30229 0.30995 0.31450 0.31463 Eigenvalues --- 0.31474 0.31530 0.31580 0.31645 0.31723 Eigenvalues --- 0.31747 0.31815 0.31835 0.31888 0.31916 Eigenvalues --- 0.31928 0.31966 0.32011 0.32043 0.32115 Eigenvalues --- 0.33715 0.33750 0.34021 0.34050 0.34162 Eigenvalues --- 0.34180 0.34202 0.34223 0.34226 0.34239 Eigenvalues --- 0.34275 0.34373 0.34465 0.34995 0.36786 Eigenvalues --- 0.39304 0.39986 0.40171 0.40512 0.40933 Eigenvalues --- 0.41136 0.41372 0.41642 0.42300 0.42806 Eigenvalues --- 0.43034 0.43245 0.43429 0.43943 0.44035 Eigenvalues --- 0.44261 0.44325 0.44410 0.44767 0.45137 Eigenvalues --- 0.45160 0.45564 0.45650 0.45934 0.48546 Eigenvalues --- 0.51890 0.53597 0.53687 0.54025 0.55077 Eigenvalues --- 0.55792 0.56332 0.57086 0.57426 0.57696 Eigenvalues --- 0.57802 0.57990 0.58123 0.61775 0.94664 Eigenvalues --- 0.96719 0.96934 1.00967 RFO step: Lambda=-5.91372262D-02 EMin= 2.82040858D-03 Quartic linear search produced a step of -0.00233. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.22296854 RMS(Int)= 0.00405340 Iteration 2 RMS(Cart)= 0.01580210 RMS(Int)= 0.00009450 Iteration 3 RMS(Cart)= 0.00003804 RMS(Int)= 0.00009374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009374 ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52809 -0.00007 0.00001 -0.00108 -0.00103 2.52706 R2 2.59607 -0.00072 0.00002 -0.00743 -0.00750 2.58857 R3 2.82906 0.00279 -0.00001 0.00906 0.00917 2.83824 R4 2.91152 -0.00233 0.00004 -0.02161 -0.02161 2.88991 R5 2.07558 -0.00302 0.00004 -0.01888 -0.01884 2.05673 R6 2.71512 0.00076 -0.00002 0.00644 0.00641 2.72153 R7 2.67877 0.00010 0.00000 -0.00277 -0.00268 2.67609 R8 2.93263 -0.00298 0.00002 -0.01351 -0.01347 2.91915 R9 2.07978 -0.00250 0.00003 -0.01577 -0.01573 2.06405 R10 2.68320 0.00200 -0.00002 0.01181 0.01179 2.69499 R11 2.84696 -0.00053 0.00000 0.00206 0.00213 2.84910 R12 2.07416 -0.00286 0.00004 -0.01831 -0.01827 2.05588 R13 2.68286 0.00284 -0.00003 0.01523 0.01519 2.69805 R14 2.05239 -0.00177 0.00002 -0.01041 -0.01038 2.04201 R15 6.43110 -0.00310 0.00003 -0.02249 -0.02268 6.40843 R16 2.69518 0.00091 -0.00001 0.00351 0.00345 2.69863 R17 6.15790 -0.00284 0.00002 -0.01926 -0.01924 6.13867 R18 1.83851 0.00374 -0.00003 0.01593 0.01590 1.85441 R19 1.82682 0.00392 -0.00003 0.01563 0.01559 1.84242 R20 2.60645 -0.00474 0.00000 -0.01239 -0.01235 2.59410 R21 2.28455 -0.00547 0.00001 -0.00905 -0.00904 2.27552 R22 2.70854 0.00421 -0.00004 0.01941 0.01935 2.72789 R23 6.43313 0.00123 -0.00002 0.00981 0.00983 6.44296 R24 2.06872 -0.00041 0.00000 -0.00206 -0.00205 2.06667 R25 2.06717 -0.00050 0.00000 -0.00221 -0.00221 2.06496 R26 2.07240 -0.00079 0.00001 -0.00432 -0.00430 2.06811 R27 6.17103 0.00084 -0.00002 0.00689 0.00691 6.17794 R28 2.89589 0.00044 0.00007 -0.02878 -0.02859 2.86731 R29 2.08768 -0.00242 0.00003 -0.01496 -0.01493 2.07275 R30 2.70679 -0.00002 -0.00001 0.00304 0.00311 2.70990 R31 2.88308 0.00018 0.00001 -0.00358 -0.00357 2.87952 R32 2.90166 0.00471 0.00006 -0.01965 -0.01952 2.88214 R33 2.08147 -0.00370 0.00004 -0.02137 -0.02133 2.06014 R34 2.69364 0.00044 -0.00003 0.01019 0.01008 2.70372 R35 2.67204 0.01791 -0.00002 0.02365 0.02363 2.69567 R36 2.95443 -0.00355 0.00001 -0.00702 -0.00701 2.94742 R37 2.08615 -0.00135 0.00003 -0.01332 -0.01329 2.07287 R38 2.66913 -0.00376 -0.00002 0.00592 0.00590 2.67503 R39 2.92400 -0.00587 0.00003 -0.01664 -0.01663 2.90737 R40 2.08480 -0.00284 0.00004 -0.01816 -0.01812 2.06668 R41 2.67868 0.00168 -0.00002 0.00880 0.00878 2.68746 R42 2.07765 -0.00261 0.00003 -0.01621 -0.01618 2.06147 R43 6.30133 -0.00177 0.00009 -0.03080 -0.03073 6.27060 R44 2.69740 0.00653 0.00000 0.00622 0.00623 2.70362 R45 1.84602 0.00362 -0.00004 0.01717 0.01714 1.86316 R46 1.82508 0.00411 -0.00003 0.01625 0.01622 1.84130 R47 2.52666 -0.00514 0.00004 -0.02277 -0.02273 2.50394 R48 2.30708 -0.00186 0.00000 -0.00093 -0.00093 2.30615 R49 2.70827 0.00691 -0.00004 0.02104 0.02101 2.72928 R50 2.91722 -0.00135 0.00000 0.00938 0.00934 2.92656 R51 2.08281 -0.00341 0.00004 -0.02026 -0.02022 2.06259 R52 2.68628 -0.00014 0.00000 -0.00462 -0.00467 2.68161 R53 2.89440 0.00501 0.00000 0.00663 0.00663 2.90104 R54 2.91451 -0.00360 0.00003 -0.01288 -0.01278 2.90173 R55 2.08383 -0.00272 0.00003 -0.01725 -0.01722 2.06661 R56 2.70951 -0.00086 -0.00002 -0.00503 -0.00503 2.70448 R57 2.66761 -0.00222 0.00001 -0.01173 -0.01172 2.65589 R58 2.91941 -0.00330 0.00003 -0.01699 -0.01693 2.90249 R59 2.08111 -0.00241 0.00004 -0.01876 -0.01872 2.06240 R60 2.66306 0.00072 0.00000 0.00053 0.00053 2.66359 R61 2.94446 0.00864 0.00003 -0.00130 -0.00130 2.94316 R62 2.07274 -0.00362 0.00004 -0.02190 -0.02186 2.05088 R63 2.69463 0.00189 -0.00004 0.01769 0.01765 2.71228 R64 2.06781 -0.00438 0.00005 -0.02494 -0.02489 2.04292 R65 2.69911 0.00139 0.00000 -0.00133 -0.00133 2.69779 R66 1.83027 0.00493 -0.00004 0.01760 0.01756 1.84783 R67 1.82846 0.00458 -0.00003 0.01523 0.01520 1.84366 R68 2.59086 -0.01282 0.00001 -0.02208 -0.02207 2.56878 R69 2.30289 0.00241 0.00001 -0.00652 -0.00651 2.29638 R70 2.71657 0.00518 -0.00006 0.03116 0.03109 2.74767 R71 2.06678 -0.00108 0.00000 -0.00318 -0.00318 2.06360 R72 2.06228 -0.00209 0.00001 -0.00906 -0.00904 2.05324 R73 2.06110 -0.00236 0.00001 -0.00632 -0.00630 2.05479 R74 2.90508 -0.00329 0.00002 -0.00994 -0.00991 2.89517 R75 2.08852 -0.00261 0.00003 -0.01617 -0.01614 2.07238 R76 2.69045 0.00085 0.00000 0.00040 0.00040 2.69085 R77 2.88383 0.00076 0.00001 0.00039 0.00039 2.88422 R78 2.91652 -0.00195 0.00004 -0.01669 -0.01666 2.89986 R79 2.07690 -0.00288 0.00003 -0.01696 -0.01693 2.05997 R80 2.69101 0.00127 -0.00002 0.00834 0.00830 2.69930 R81 2.65654 0.00166 -0.00001 0.00616 0.00615 2.66268 R82 2.90940 -0.00163 0.00003 -0.01347 -0.01344 2.89596 R83 2.07789 -0.00279 0.00004 -0.01710 -0.01707 2.06083 R84 2.66261 0.00175 -0.00002 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0.01030 0.01027 0.88863 D268 -1.21164 0.00262 -0.00006 0.02625 0.02621 -1.18543 D269 3.08872 0.00100 -0.00002 0.00883 0.00881 3.09753 D270 -1.25015 -0.00138 0.00003 -0.01303 -0.01296 -1.26311 D271 2.94304 0.00024 -0.00001 0.00292 0.00298 2.94602 D272 0.96021 -0.00138 0.00003 -0.01450 -0.01442 0.94579 D273 -0.91529 -0.00144 0.00004 -0.01482 -0.01476 -0.93005 D274 -3.00272 -0.00075 0.00002 -0.00844 -0.00821 -3.01094 D275 1.17357 -0.00215 0.00005 -0.02061 -0.02072 1.15285 D276 -2.84081 -0.00010 -0.00001 0.00176 0.00155 -2.83926 D277 -0.70795 -0.00258 0.00006 -0.02535 -0.02520 -0.73315 D278 1.28771 0.00063 -0.00001 0.00305 0.00316 1.29087 D279 -0.94027 0.00032 0.00000 0.00287 0.00287 -0.93739 D280 1.14046 -0.00068 0.00002 -0.00933 -0.00931 1.13115 D281 -3.11933 0.00096 -0.00002 0.00872 0.00871 -3.11063 D282 1.13905 -0.00082 0.00002 -0.00839 -0.00834 1.13071 D283 -3.06340 -0.00182 0.00005 -0.02059 -0.02053 -3.08393 D284 -1.04001 -0.00018 0.00001 -0.00253 -0.00251 -1.04252 D285 -3.12991 0.00104 -0.00002 0.01122 0.01120 -3.11871 D286 -1.04918 0.00004 0.00000 -0.00098 -0.00099 -1.05017 D287 0.97421 0.00168 -0.00004 0.01708 0.01704 0.99124 D288 -1.12305 0.00121 -0.00003 0.01393 0.01390 -1.10915 D289 1.05985 0.00140 -0.00003 0.01226 0.01217 1.07202 D290 3.12956 0.00120 -0.00003 0.01196 0.01200 3.14155 D291 -1.07270 -0.00090 0.00005 -0.02145 -0.02136 -1.09406 D292 1.00557 -0.00135 0.00003 -0.01289 -0.01291 0.99266 D293 3.08548 -0.00046 0.00001 -0.00163 -0.00166 3.08382 D294 3.11508 0.00064 0.00001 -0.00434 -0.00429 3.11079 D295 -1.08984 0.00019 -0.00001 0.00422 0.00416 -1.08568 D296 0.99007 0.00108 -0.00003 0.01548 0.01542 1.00549 D297 1.12424 -0.00180 0.00007 -0.03235 -0.03222 1.09202 D298 -3.08068 -0.00226 0.00006 -0.02379 -0.02377 -3.10445 D299 -1.00077 -0.00136 0.00003 -0.01252 -0.01251 -1.01328 D300 0.72407 -0.00004 0.00001 -0.00241 -0.00235 0.72172 D301 -1.43677 0.00004 0.00000 0.00036 0.00038 -1.43640 D302 2.80728 -0.00059 0.00001 -0.00748 -0.00754 2.79973 D303 -3.13250 0.00037 -0.00001 0.00414 0.00421 -3.12829 D304 0.03824 -0.00032 0.00001 -0.00393 -0.00400 0.03425 D305 1.04830 -0.00082 0.00002 -0.00769 -0.00760 1.04071 D306 3.12612 0.00000 0.00000 0.00005 0.00004 3.12616 D307 -1.07809 0.00095 -0.00002 0.00883 0.00874 -1.06935 Item Value Threshold Converged? Maximum Force 0.036838 0.000450 NO RMS Force 0.004290 0.000300 NO Maximum Displacement 1.117941 0.001800 NO RMS Displacement 0.230396 0.001200 NO Predicted change in Energy=-3.038255D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:06:08 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.082589 0.808852 2.048372 2 6 0 -5.128152 -0.789042 0.202404 3 6 0 -6.293369 0.071869 -0.287268 4 6 0 -7.216650 0.445037 0.893640 5 6 0 -6.384383 1.103163 1.964758 6 1 0 -6.878800 -0.509098 -1.003333 7 1 0 -7.936902 1.163364 0.507859 8 1 0 -6.826436 1.856241 2.601251 9 1 0 -5.427775 -1.803183 0.459906 10 8 0 -4.480962 -0.202770 1.347621 11 8 0 -4.037207 -0.800867 -0.700427 12 8 0 -5.800016 1.280539 -0.861344 13 1 0 -5.528273 1.094047 -1.785657 14 8 0 -8.002173 -0.656526 1.349678 15 1 0 -7.443739 -1.254645 1.879734 16 6 0 -4.011877 1.473674 2.865306 17 8 0 -3.874624 2.837257 2.786439 18 8 0 -3.187481 0.831095 3.463172 19 6 0 -4.820885 3.734665 2.167528 20 1 0 -5.579250 4.045166 2.891757 21 1 0 -4.248695 4.616725 1.869820 22 1 0 -5.315470 3.292382 1.297199 23 6 0 -2.970021 -0.869063 -2.763855 24 6 0 -1.421824 -1.536796 -1.005990 25 6 0 -1.830132 -2.948996 -1.412306 26 6 0 -3.372058 -2.995369 -1.642530 27 6 0 -3.968201 -1.597670 -1.883507 28 1 0 -2.712702 -1.508708 -3.616926 29 1 0 -1.600828 -3.588645 -0.551209 30 1 0 -3.531933 -3.562408 -2.563917 31 1 0 -4.932405 -1.687519 -2.385767 32 1 0 -1.894835 -1.330285 -0.045729 33 8 0 -1.796279 -0.573110 -1.994994 34 8 0 -0.051290 -1.308452 -0.682927 35 8 0 -1.194777 -3.383293 -2.600386 36 1 0 -0.229955 -3.492756 -2.429462 37 8 0 -4.087230 -3.568621 -0.555145 38 1 0 -3.883679 -4.520521 -0.512042 39 6 0 -3.495843 0.434867 -3.351367 40 8 0 -2.512065 1.114920 -3.921808 41 8 0 -4.666085 0.780696 -3.336538 42 6 0 1.436225 0.489314 -0.989475 43 6 0 3.269789 -0.787975 -0.009737 44 6 0 3.369182 -1.380120 -1.423009 45 6 0 2.008525 -1.804196 -1.995591 46 6 0 0.874244 -0.795814 -1.645982 47 1 0 2.002161 1.056445 -1.730692 48 1 0 3.997627 -2.269138 -1.346839 49 1 0 2.121975 -1.848605 -3.074010 50 1 0 0.345266 -0.492706 -2.538737 51 1 0 3.029594 -1.572514 0.713294 52 8 0 2.267425 0.223968 0.129626 53 8 0 4.484531 -0.167716 0.329282 54 8 0 3.923475 -0.441952 -2.317060 55 1 0 4.851399 -0.332361 -2.028792 56 8 0 1.654138 -3.140204 -1.608925 57 1 0 1.615046 -3.185138 -0.635120 58 6 0 0.232524 1.343622 -0.567596 59 8 0 -0.188207 1.441806 0.721262 60 8 0 -0.409283 1.950804 -1.401925 61 6 0 0.203660 0.589314 1.832037 62 1 0 -0.554385 0.748304 2.601827 63 1 0 0.221109 -0.454522 1.530975 64 1 0 1.177197 0.887941 2.213324 65 6 0 6.762575 -0.556987 1.058141 66 6 0 6.746885 1.509269 2.285432 67 6 0 5.283221 1.303900 2.698135 68 6 0 4.926047 -0.186370 2.695707 69 6 0 5.275553 -0.799653 1.335763 70 1 0 7.336016 -1.071928 1.838309 71 1 0 4.651444 1.815140 1.970966 72 1 0 5.512771 -0.697584 3.463188 73 1 0 5.075833 -1.873471 1.353618 74 1 0 6.933046 2.555704 2.043333 75 8 0 7.077329 0.831658 1.072170 76 8 0 7.515886 1.065149 3.379398 77 1 0 8.419463 1.419184 3.292671 78 8 0 5.018936 1.943468 3.930749 79 1 0 5.570383 1.509224 4.608953 80 8 0 3.564191 -0.421985 3.034032 81 1 0 3.029487 0.254716 2.579976 82 6 0 7.248031 -1.088226 -0.287816 83 8 0 8.557373 -0.884879 -0.413319 84 8 0 6.552489 -1.639553 -1.120277 85 6 0 9.143461 -1.327450 -1.653967 86 1 0 8.676849 -0.815991 -2.499387 87 1 0 10.201069 -1.073137 -1.595386 88 1 0 9.017359 -2.406436 -1.771969 89 6 0 -2.865184 2.355405 -4.571747 90 1 0 -1.927957 2.789535 -4.912817 91 1 0 -3.533126 2.163921 -5.414128 92 1 0 -3.363221 3.030090 -3.869826 93 19 0 -2.732931 2.153843 -0.352662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934640 0.0270117 0.0240436 Leave Link 202 at Thu Oct 23 06:06:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8975.2350502106 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:06:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 794 799 804 809 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:06:11 2014, MaxMem= 1048576000 cpu: 23.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:06:11 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.016846 -0.027792 -0.015858 Rot= 0.999999 0.001379 -0.000519 -0.000568 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= -3495.80562310349 Leave Link 401 at Thu Oct 23 06:06:30 2014, MaxMem= 1048576000 cpu: 148.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.90702591681 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.90702591681 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-02 BMatP= 7.17D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-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=5.21D-04 MaxDP=2.64D-02 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.21D-04 CP: 9.99D-01 E= -3496.02991874846 Delta-E= -0.122892831645 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.02991874846 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 7.17D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: -0.155D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.102D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.42D-02 DE=-1.23D-01 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 9.98D-01 1.03D+00 E= -3496.02780537458 Delta-E= 0.002113373876 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.02991874846 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-03 BMatP= 2.68D-03 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.437D-01 0.646D+00 0.398D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.959D-02 0.645D+00 0.365D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=8.48D-03 DE= 2.11D-03 OVMax= 1.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 9.99D-01 1.06D+00 4.63D-01 E= -3496.03254486513 Delta-E= -0.004739490543 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03254486513 IErMin= 4 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.210D-01 0.256D+00 0.175D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.255D+00 0.175D+00 0.591D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.68D-03 DE=-4.74D-03 OVMax= 3.98D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 9.99D-01 1.07D+00 4.66D-01 6.76D-01 E= -3496.03259414707 Delta-E= -0.000049281940 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03259414707 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.671D-02 0.653D-01 0.521D-01 0.417D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.349D+00 0.651D+00 Coeff: -0.670D-02 0.652D-01 0.520D-01 0.417D+00 0.473D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.24D-03 DE=-4.93D-05 OVMax= 1.98D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.99D-01 1.07D+00 4.69D-01 7.93D-01 6.15D-01 E= -3496.03263812607 Delta-E= -0.000043979004 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03263812607 IErMin= 6 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 5.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.796D-02 0.937D-02 0.149D+00 0.226D+00 0.608D+00 Coeff: -0.135D-02 0.796D-02 0.937D-02 0.149D+00 0.226D+00 0.608D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.62D-04 DE=-4.40D-05 OVMax= 3.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 9.99D-01 1.07D+00 4.71D-01 8.10D-01 6.39D-01 CP: 7.08D-01 E= -3496.03263933343 Delta-E= -0.000001207360 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03263933343 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04-0.423D-02-0.133D-02 0.351D-01 0.750D-01 0.372D+00 Coeff-Com: 0.523D+00 Coeff: 0.747D-04-0.423D-02-0.133D-02 0.351D-01 0.750D-01 0.372D+00 Coeff: 0.523D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=9.15D-05 DE=-1.21D-06 OVMax= 3.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.47D-07 CP: 9.99D-01 1.07D+00 4.72D-01 8.11D-01 6.50D-01 CP: 7.83D-01 5.73D-01 E= -3496.03263967323 Delta-E= -0.000000339805 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03263967323 IErMin= 8 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.390D-02-0.206D-02 0.463D-02 0.215D-01 0.166D+00 Coeff-Com: 0.337D+00 0.476D+00 Coeff: 0.220D-03-0.390D-02-0.206D-02 0.463D-02 0.215D-01 0.166D+00 Coeff: 0.337D+00 0.476D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.77D-05 DE=-3.40D-07 OVMax= 1.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 9.99D-01 1.07D+00 4.72D-01 8.12D-01 6.52D-01 CP: 7.93D-01 6.53D-01 5.93D-01 E= -3496.03263973408 Delta-E= -0.000000060845 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03263973408 IErMin= 9 ErrMin= 9.94D-07 ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-04-0.135D-02-0.803D-03-0.195D-02 0.132D-02 0.326D-01 Coeff-Com: 0.957D-01 0.228D+00 0.647D+00 Coeff: 0.941D-04-0.135D-02-0.803D-03-0.195D-02 0.132D-02 0.326D-01 Coeff: 0.957D-01 0.228D+00 0.647D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=6.16D-06 DE=-6.08D-08 OVMax= 2.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 9.99D-01 1.07D+00 4.72D-01 8.12D-01 6.53D-01 CP: 7.97D-01 6.61D-01 6.70D-01 8.33D-01 E= -3496.03263973758 Delta-E= -0.000000003498 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.03263973758 IErMin=10 ErrMin= 4.14D-07 ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04-0.179D-03-0.140D-03-0.172D-02-0.233D-02-0.578D-02 Coeff-Com: 0.571D-02 0.602D-01 0.371D+00 0.573D+00 Coeff: 0.205D-04-0.179D-03-0.140D-03-0.172D-02-0.233D-02-0.578D-02 Coeff: 0.571D-02 0.602D-01 0.371D+00 0.573D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=3.31D-06 DE=-3.50D-09 OVMax= 5.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 9.99D-01 1.07D+00 4.72D-01 8.12D-01 6.53D-01 CP: 7.97D-01 6.65D-01 6.86D-01 9.01D-01 7.28D-01 E= -3496.03263973842 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.03263973842 IErMin=11 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-06 0.638D-04 0.191D-04-0.730D-03-0.147D-02-0.726D-02 Coeff-Com: -0.821D-02 0.680D-02 0.137D+00 0.330D+00 0.544D+00 Coeff: 0.392D-06 0.638D-04 0.191D-04-0.730D-03-0.147D-02-0.726D-02 Coeff: -0.821D-02 0.680D-02 0.137D+00 0.330D+00 0.544D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.56D-06 DE=-8.44D-10 OVMax= 2.21D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.55D-09 CP: 9.99D-01 1.07D+00 4.72D-01 8.13D-01 6.53D-01 CP: 7.97D-01 6.66D-01 6.88D-01 9.24D-01 7.75D-01 CP: 7.02D-01 E= -3496.03263973811 Delta-E= 0.000000000309 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.03263973842 IErMin=12 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-05 0.668D-04 0.321D-04-0.215D-03-0.595D-03-0.378D-02 Coeff-Com: -0.609D-02-0.459D-02 0.326D-01 0.126D+00 0.341D+00 0.516D+00 Coeff: -0.269D-05 0.668D-04 0.321D-04-0.215D-03-0.595D-03-0.378D-02 Coeff: -0.609D-02-0.459D-02 0.326D-01 0.126D+00 0.341D+00 0.516D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=6.77D-07 DE= 3.09D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.03263974 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470145738724D+03 PE=-2.612123245453D+04 EE= 1.017981902585D+04 Leave Link 502 at Thu Oct 23 06:11:57 2014, MaxMem= 1048576000 cpu: 2605.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:11:58 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:11:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:13:16 2014, MaxMem= 1048576000 cpu: 626.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.47647794D+00 8.57998841D-01-1.59848470D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003224318 -0.002443265 0.000943980 2 6 0.008828384 0.003283655 0.002459659 3 6 0.000517736 0.000856143 0.001041097 4 6 -0.000206413 -0.004115890 0.003752621 5 6 -0.000952483 -0.000621755 -0.003180820 6 1 -0.001603653 -0.000008369 -0.003133444 7 1 -0.002500569 0.002447402 -0.001041540 8 1 -0.000603840 0.001741247 0.000840280 9 1 -0.001358983 -0.003000327 0.000761597 10 8 0.001766175 -0.001187541 -0.006367324 11 8 -0.002618204 0.004718301 -0.002335374 12 8 0.001259098 0.001621263 -0.000036319 13 1 -0.003951654 -0.001073638 0.002700227 14 8 0.004154520 -0.002241244 -0.001746758 15 1 -0.001859144 0.004197037 -0.000669491 16 6 -0.002094469 0.006061378 0.001310567 17 8 -0.000485843 -0.004883729 -0.001265213 18 8 0.003123356 0.002201928 0.001402834 19 6 -0.000882446 0.000694928 -0.000079654 20 1 0.000182392 -0.000921930 0.000653897 21 1 0.001172730 -0.000487146 0.001311534 22 1 0.001040195 -0.000326476 0.000813095 23 6 0.004412705 -0.000977209 0.001139025 24 6 0.006144827 0.008324721 0.002475743 25 6 0.007429749 -0.001711610 -0.001974302 26 6 -0.003509718 -0.002288916 0.006947426 27 6 -0.002053234 -0.003861009 0.001722988 28 1 0.002327831 -0.002115207 -0.001089293 29 1 0.001061254 -0.004056229 0.000165065 30 1 0.001176020 -0.002962865 -0.002610930 31 1 -0.003728393 0.000726092 0.000910436 32 1 -0.006410034 0.002854540 -0.000719453 33 8 -0.002840166 0.001924976 0.001599970 34 8 -0.002660458 -0.013522771 -0.002776410 35 8 0.004130857 -0.000558756 0.000152365 36 1 -0.005567695 0.002192111 0.002753292 37 8 0.002257283 -0.001072838 -0.001027933 38 1 -0.000551730 0.003899389 -0.000463396 39 6 0.003423906 -0.003017044 0.000316370 40 8 -0.000573674 0.002910356 -0.001313589 41 8 0.000545661 0.002426360 -0.000828686 42 6 0.002579290 -0.000183927 0.001043179 43 6 -0.001822739 0.005057592 -0.000807960 44 6 -0.002337028 0.000818771 0.001616609 45 6 -0.003815450 -0.006936342 0.008796058 46 6 -0.000206790 0.009154379 0.002570052 47 1 -0.000907308 0.002448045 -0.003588178 48 1 0.002356092 -0.003495033 -0.001008097 49 1 0.001207030 0.000145630 -0.003922810 50 1 -0.003521663 0.000013493 -0.005151479 51 1 0.000345048 -0.001495670 0.002686018 52 8 -0.001954182 -0.004076624 -0.001672893 53 8 0.001134129 -0.002109528 -0.004712458 54 8 0.005137657 0.001709823 -0.000619333 55 1 -0.003232039 0.000658764 -0.001056933 56 8 -0.000579667 0.001954587 0.000081666 57 1 -0.002490671 0.001658791 -0.004507174 58 6 0.008091581 -0.004278704 0.013238192 59 8 -0.000987234 -0.001140665 -0.008138511 60 8 0.004082777 0.005719703 -0.005080827 61 6 0.000330445 -0.001216277 0.005278079 62 1 -0.001502772 0.001661787 -0.002360892 63 1 0.000112954 -0.000075024 -0.001469022 64 1 -0.001122736 0.002244128 -0.000703839 65 6 -0.002443130 0.001744240 0.000254929 66 6 0.002117522 -0.005523520 -0.003288447 67 6 -0.000604925 0.003459573 0.004654267 68 6 -0.003979352 -0.001177925 0.003357571 69 6 0.002529088 0.001611623 0.000706235 70 1 0.001237851 -0.001483595 0.001932776 71 1 -0.001018039 0.000259961 -0.003555278 72 1 0.000969667 -0.001108342 0.002395995 73 1 0.000596684 -0.003259541 -0.000034916 74 1 0.001397230 0.003063843 0.002112784 75 8 -0.002225468 0.004695075 0.003043444 76 8 0.005095261 0.001305803 -0.001757403 77 1 -0.003242181 -0.002455525 -0.000141481 78 8 -0.000750110 -0.002877028 0.002144608 79 1 -0.000332116 0.002809382 -0.003824569 80 8 -0.001240532 0.002441530 -0.002736940 81 1 0.004050754 -0.002431945 0.001541879 82 6 -0.001794197 -0.000069036 0.001011496 83 8 0.002131136 -0.000797595 -0.002244005 84 8 -0.000594964 0.000598903 -0.001012477 85 6 0.001456409 -0.000893832 -0.002674443 86 1 -0.000410494 0.000058239 0.000390459 87 1 -0.000216860 0.000590913 0.001463259 88 1 -0.000462978 0.000080682 0.000327639 89 6 -0.001599401 0.003116369 -0.001887595 90 1 0.001028264 -0.001002494 0.000074153 91 1 -0.000003860 -0.000581174 0.000020811 92 1 -0.000085128 -0.000511992 0.000257299 93 19 -0.007220417 -0.005526350 0.003444361 ------------------------------------------------------------------- Cartesian Forces: Max 0.013522771 RMS 0.003063425 Leave Link 716 at Thu Oct 23 06:13:16 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 0.027076377 RMS 0.003515928 Search for a local minimum. Step number 5 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35159D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.90D-03 DEPred=-3.04D-02 R= 2.93D-01 Trust test= 2.93D-01 RLast= 4.51D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00307 0.00324 0.00325 0.00358 Eigenvalues --- 0.00497 0.00538 0.00567 0.00600 0.00765 Eigenvalues --- 0.00797 0.00800 0.00813 0.01030 0.01110 Eigenvalues --- 0.01207 0.01256 0.01302 0.01324 0.01391 Eigenvalues --- 0.01434 0.01447 0.01470 0.01505 0.01514 Eigenvalues --- 0.01552 0.01574 0.01581 0.01584 0.01586 Eigenvalues --- 0.01594 0.01617 0.01656 0.01664 0.01671 Eigenvalues --- 0.01692 0.01711 0.01716 0.02021 0.02071 Eigenvalues --- 0.02125 0.02132 0.02247 0.02301 0.02651 Eigenvalues --- 0.02767 0.02825 0.03146 0.03191 0.03251 Eigenvalues --- 0.03275 0.03567 0.03971 0.04043 0.04120 Eigenvalues --- 0.04266 0.04328 0.04347 0.04501 0.04527 Eigenvalues --- 0.04564 0.04611 0.04672 0.04739 0.04766 Eigenvalues --- 0.04781 0.04791 0.04861 0.04913 0.04976 Eigenvalues --- 0.04991 0.05036 0.05221 0.05240 0.05307 Eigenvalues --- 0.05387 0.05552 0.05664 0.05733 0.05845 Eigenvalues --- 0.06067 0.06150 0.06218 0.06287 0.06386 Eigenvalues --- 0.06404 0.06462 0.06476 0.06770 0.06800 Eigenvalues --- 0.06857 0.06919 0.06963 0.07060 0.07151 Eigenvalues --- 0.07170 0.07269 0.07423 0.07655 0.07708 Eigenvalues --- 0.07909 0.08107 0.08448 0.08499 0.08894 Eigenvalues --- 0.09136 0.09148 0.09764 0.09971 0.10258 Eigenvalues --- 0.10296 0.10338 0.10455 0.10702 0.10706 Eigenvalues --- 0.10813 0.11070 0.11148 0.11356 0.11634 Eigenvalues --- 0.12082 0.12668 0.12944 0.13370 0.13753 Eigenvalues --- 0.13862 0.14375 0.14863 0.14993 0.15277 Eigenvalues --- 0.15608 0.15820 0.15970 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16037 0.16406 Eigenvalues --- 0.16462 0.16765 0.16893 0.17341 0.17434 Eigenvalues --- 0.17876 0.18006 0.18098 0.18760 0.19499 Eigenvalues --- 0.19656 0.19849 0.20385 0.20416 0.20733 Eigenvalues --- 0.21304 0.22104 0.23156 0.24812 0.24843 Eigenvalues --- 0.24969 0.24985 0.24996 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25056 0.25313 Eigenvalues --- 0.25551 0.25610 0.25662 0.25867 0.26214 Eigenvalues --- 0.26563 0.26631 0.26780 0.26959 0.27147 Eigenvalues --- 0.27944 0.28703 0.28963 0.29083 0.29365 Eigenvalues --- 0.29521 0.30182 0.31094 0.31447 0.31462 Eigenvalues --- 0.31473 0.31531 0.31583 0.31650 0.31720 Eigenvalues --- 0.31749 0.31813 0.31836 0.31887 0.31915 Eigenvalues --- 0.31928 0.31967 0.32012 0.32043 0.32115 Eigenvalues --- 0.33737 0.33781 0.34021 0.34055 0.34162 Eigenvalues --- 0.34179 0.34199 0.34223 0.34226 0.34238 Eigenvalues --- 0.34274 0.34374 0.34464 0.35020 0.36716 Eigenvalues --- 0.39284 0.39972 0.40306 0.40821 0.40919 Eigenvalues --- 0.41044 0.41409 0.41832 0.42319 0.42935 Eigenvalues --- 0.43053 0.43313 0.43789 0.43972 0.44160 Eigenvalues --- 0.44313 0.44363 0.44529 0.44712 0.45157 Eigenvalues --- 0.45209 0.45587 0.45660 0.45938 0.48033 Eigenvalues --- 0.52293 0.53351 0.53727 0.54076 0.55116 Eigenvalues --- 0.55792 0.56324 0.56880 0.57470 0.57698 Eigenvalues --- 0.57802 0.58003 0.58124 0.65606 0.94660 Eigenvalues --- 0.96486 0.96802 1.00985 RFO step: Lambda=-2.45725844D-02 EMin= 2.84588309D-03 Quartic linear search produced a step of -0.32226. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.20486453 RMS(Int)= 0.01017879 Iteration 2 RMS(Cart)= 0.10702538 RMS(Int)= 0.00193307 Iteration 3 RMS(Cart)= 0.00490277 RMS(Int)= 0.00014779 Iteration 4 RMS(Cart)= 0.00001428 RMS(Int)= 0.00014774 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014774 ITry= 1 IFail=0 DXMaxC= 2.25D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52706 0.00206 0.00033 0.00313 0.00340 2.53047 R2 2.58857 0.00284 0.00242 0.00257 0.00510 2.59368 R3 2.83824 0.00391 -0.00296 0.01226 0.00927 2.84751 R4 2.88991 0.00399 0.00696 0.00263 0.00963 2.89954 R5 2.05673 0.00335 0.00607 0.00096 0.00703 2.06376 R6 2.72153 -0.00321 -0.00207 -0.00726 -0.00929 2.71224 R7 2.67609 -0.00200 0.00087 -0.00575 -0.00478 2.67130 R8 2.91915 -0.00095 0.00434 -0.00891 -0.00456 2.91459 R9 2.06405 0.00292 0.00507 0.00124 0.00631 2.07036 R10 2.69499 -0.00154 -0.00380 0.00102 -0.00278 2.69222 R11 2.84910 -0.00134 -0.00069 -0.00235 -0.00311 2.84599 R12 2.05588 0.00364 0.00589 0.00183 0.00772 2.06361 R13 2.69805 -0.00355 -0.00490 -0.00129 -0.00619 2.69186 R14 2.04201 0.00196 0.00335 0.00058 0.00393 2.04593 R15 6.40843 -0.00257 0.00731 -0.03864 -0.03141 6.37702 R16 2.69863 -0.00149 -0.00111 -0.00206 -0.00324 2.69539 R17 6.13867 -0.00293 0.00620 -0.05656 -0.05072 6.08795 R18 1.85441 -0.00343 -0.00512 0.00075 -0.00437 1.85004 R19 1.84242 -0.00400 -0.00503 -0.00006 -0.00509 1.83733 R20 2.59410 -0.00625 0.00398 -0.01676 -0.01267 2.58144 R21 2.27552 0.00166 0.00291 -0.00429 -0.00138 2.27413 R22 2.72789 -0.00248 -0.00624 0.00111 -0.00503 2.72286 R23 6.44296 0.00137 -0.00317 0.01736 0.01418 6.45714 R24 2.06667 0.00004 0.00066 -0.00071 -0.00005 2.06662 R25 2.06496 -0.00013 0.00071 -0.00117 -0.00046 2.06450 R26 2.06811 -0.00019 0.00138 -0.00183 -0.00041 2.06770 R27 6.17794 0.00056 -0.00223 0.01526 0.01297 6.19091 R28 2.86731 0.00626 0.00921 0.01685 0.02629 2.89360 R29 2.07275 0.00263 0.00481 0.00092 0.00573 2.07848 R30 2.70990 -0.00123 -0.00100 -0.00190 -0.00307 2.70683 R31 2.87952 0.00320 0.00115 0.00721 0.00836 2.88788 R32 2.88214 0.00200 0.00629 0.01557 0.02200 2.90414 R33 2.06014 0.00269 0.00687 -0.00122 0.00565 2.06579 R34 2.70372 -0.00206 -0.00325 -0.00289 -0.00608 2.69764 R35 2.69567 -0.00213 -0.00762 0.01937 0.01176 2.70743 R36 2.94742 0.00120 0.00226 -0.00523 -0.00297 2.94446 R37 2.07287 0.00272 0.00428 0.00291 0.00720 2.08006 R38 2.67503 -0.00359 -0.00190 -0.00845 -0.01036 2.66467 R39 2.90737 0.00220 0.00536 -0.00828 -0.00305 2.90432 R40 2.06668 0.00356 0.00584 0.00184 0.00768 2.07436 R41 2.68746 -0.00313 -0.00283 -0.00202 -0.00485 2.68261 R42 2.06147 0.00282 0.00521 0.00082 0.00603 2.06750 R43 6.27060 0.00406 0.00990 0.06837 0.07854 6.34914 R44 2.70362 0.00888 -0.00201 0.02089 0.01889 2.72251 R45 1.86316 -0.00522 -0.00552 -0.00107 -0.00659 1.85656 R46 1.84130 -0.00395 -0.00523 0.00022 -0.00501 1.83629 R47 2.50394 0.00233 0.00732 -0.00437 0.00295 2.50689 R48 2.30615 0.00015 0.00030 -0.00102 -0.00072 2.30543 R49 2.72928 0.00172 -0.00677 0.01140 0.00463 2.73390 R50 2.92656 0.00756 -0.00301 0.01454 0.01165 2.93821 R51 2.06259 0.00324 0.00651 0.00019 0.00671 2.06930 R52 2.68161 0.00276 0.00151 -0.00174 -0.00001 2.68159 R53 2.90104 -0.00523 -0.00214 0.00019 -0.00195 2.89909 R54 2.90173 -0.00233 0.00412 -0.00424 -0.00028 2.90145 R55 2.06661 0.00277 0.00555 0.00041 0.00596 2.07257 R56 2.70448 0.00030 0.00162 -0.00535 -0.00366 2.70082 R57 2.65589 0.00212 0.00378 -0.00331 0.00047 2.65636 R58 2.90249 -0.00123 0.00546 -0.00782 -0.00254 2.89994 R59 2.06240 0.00413 0.00603 0.00344 0.00947 2.07186 R60 2.66359 0.00339 -0.00017 0.00483 0.00465 2.66825 R61 2.94316 -0.00062 0.00042 0.01345 0.01381 2.95697 R62 2.05088 0.00402 0.00704 0.00121 0.00826 2.05913 R63 2.71228 -0.00379 -0.00569 -0.00182 -0.00751 2.70477 R64 2.04292 0.00598 0.00802 0.00322 0.01124 2.05416 R65 2.69779 0.00384 0.00043 0.00620 0.00663 2.70442 R66 1.84783 -0.00331 -0.00566 0.00153 -0.00413 1.84370 R67 1.84366 -0.00447 -0.00490 0.00012 -0.00478 1.83889 R68 2.56878 -0.00593 0.00711 -0.02471 -0.01759 2.55119 R69 2.29638 0.00419 0.00210 0.00201 0.00411 2.30049 R70 2.74767 -0.00156 -0.01002 0.00492 -0.00510 2.74256 R71 2.06360 -0.00038 0.00102 -0.00241 -0.00138 2.06222 R72 2.05324 0.00048 0.00291 -0.00305 -0.00013 2.05310 R73 2.05479 -0.00064 0.00203 -0.00394 -0.00191 2.05289 R74 2.89517 -0.00151 0.00319 -0.00704 -0.00385 2.89132 R75 2.07238 0.00272 0.00520 0.00069 0.00589 2.07827 R76 2.69085 0.00170 -0.00013 0.00414 0.00401 2.69487 R77 2.88422 0.00261 -0.00013 0.00737 0.00724 2.89146 R78 2.89986 0.00378 0.00537 0.00383 0.00921 2.90907 R79 2.05997 0.00271 0.00546 0.00005 0.00551 2.06548 R80 2.69930 -0.00356 -0.00267 -0.00510 -0.00776 2.69154 R81 2.66268 -0.00010 -0.00198 0.00153 -0.00045 2.66223 R82 2.89596 0.00303 0.00433 0.00283 0.00716 2.90312 R83 2.06083 0.00308 0.00550 0.00107 0.00657 2.06739 R84 2.67129 -0.00130 -0.00280 0.00047 -0.00233 2.66897 R85 2.89549 0.00276 0.00568 0.00363 0.00929 2.90478 R86 2.06544 0.00272 0.00513 0.00054 0.00567 2.07111 R87 2.68888 -0.00298 -0.00536 0.00078 -0.00458 2.68430 R88 2.06430 0.00310 0.00519 0.00164 0.00683 2.07113 R89 1.84121 -0.00389 -0.00544 0.00074 -0.00469 1.83652 R90 1.84442 -0.00410 -0.00508 -0.00019 -0.00527 1.83915 R91 1.84188 -0.00463 -0.00454 -0.00121 -0.00576 1.83612 R92 2.51517 0.00256 0.00697 -0.00507 0.00190 2.51707 R93 2.29952 0.00076 0.00032 0.00002 0.00034 2.29986 R94 2.72447 0.00063 -0.00700 0.00891 0.00192 2.72639 R95 2.06496 -0.00010 0.00060 -0.00089 -0.00029 2.06467 R96 2.05854 0.00000 0.00100 -0.00120 -0.00020 2.05834 R97 2.06494 -0.00006 0.00063 -0.00082 -0.00019 2.06475 R98 2.05554 0.00046 0.00146 -0.00052 0.00094 2.05648 R99 2.06354 0.00009 0.00073 -0.00070 0.00003 2.06357 R100 2.06658 -0.00011 0.00093 -0.00121 -0.00029 2.06629 A1 2.16289 0.00021 0.00228 -0.00164 0.00072 2.16362 A2 2.25309 -0.00049 -0.00620 0.00310 -0.00310 2.24999 A3 1.86716 0.00028 0.00393 -0.00150 0.00236 1.86952 A4 1.97203 -0.00112 -0.00251 -0.00440 -0.00689 1.96514 A5 1.94750 0.00019 0.00638 -0.00319 0.00308 1.95058 A6 1.96876 0.00208 0.00553 0.01117 0.01658 1.98534 A7 1.89114 0.00012 0.00033 -0.00510 -0.00472 1.88642 A8 1.93385 -0.00080 0.00496 -0.01006 -0.00494 1.92891 A9 1.73571 -0.00042 -0.01613 0.01285 -0.00334 1.73238 A10 1.92476 0.00045 -0.00293 0.00148 -0.00139 1.92337 A11 1.89534 0.00039 -0.00003 0.00647 0.00638 1.90172 A12 1.92029 0.00187 0.00414 0.00802 0.01220 1.93249 A13 1.88527 -0.00033 0.00560 -0.00724 -0.00168 1.88359 A14 1.88573 -0.00181 -0.00546 -0.00567 -0.01116 1.87457 A15 1.95230 -0.00061 -0.00137 -0.00337 -0.00484 1.94745 A16 1.89507 -0.00023 -0.00095 -0.00337 -0.00437 1.89070 A17 1.85888 -0.00038 0.00700 -0.00636 0.00067 1.85956 A18 1.96778 -0.00042 0.00006 -0.00313 -0.00305 1.96473 A19 1.90621 0.00028 0.00167 -0.00033 0.00136 1.90757 A20 1.99718 0.00040 -0.00099 0.00471 0.00377 2.00095 A21 1.83221 0.00034 -0.00622 0.00808 0.00184 1.83405 A22 2.07799 -0.00007 0.00309 -0.00211 0.00092 2.07891 A23 2.11156 0.00001 0.00171 -0.00205 -0.00032 2.11124 A24 2.09077 0.00010 -0.00468 0.00450 -0.00016 2.09062 A25 2.10605 -0.00053 -0.00612 0.00183 -0.00434 2.10171 A26 1.54047 0.00107 -0.00412 0.01953 0.01542 1.55589 A27 1.68689 0.00046 0.00795 -0.01049 -0.00255 1.68434 A28 2.17737 -0.00152 -0.00568 -0.00384 -0.00969 2.16768 A29 1.80643 0.00047 0.00839 -0.00378 0.00472 1.81116 A30 2.18560 0.00163 -0.00551 0.02234 0.01662 2.20223 A31 1.89008 -0.00446 0.00096 -0.02143 -0.02048 1.86961 A32 1.90905 -0.00215 0.00015 -0.01006 -0.00991 1.89914 A33 2.07113 0.00098 0.00879 -0.00646 0.00233 2.07346 A34 2.11989 0.00369 0.00852 0.00347 0.01194 2.13183 A35 2.08306 -0.00477 -0.01675 0.00113 -0.01559 2.06747 A36 2.18538 0.00076 -0.00699 0.01005 0.00309 2.18847 A37 1.45782 0.00017 -0.00394 0.00381 -0.00011 1.45771 A38 1.52014 0.00045 -0.00025 0.00330 0.00301 1.52315 A39 1.92531 -0.00083 -0.00126 -0.00309 -0.00437 1.92095 A40 1.84978 -0.00139 -0.00376 -0.00507 -0.00884 1.84094 A41 1.96705 -0.00042 0.00424 -0.00519 -0.00094 1.96611 A42 1.89056 0.00058 0.00260 0.00130 0.00386 1.89443 A43 1.90498 0.00081 -0.00102 0.00426 0.00321 1.90819 A44 1.92431 0.00124 -0.00084 0.00782 0.00698 1.93129 A45 1.75695 0.00059 -0.00232 0.00603 0.00369 1.76064 A46 1.90239 -0.00031 0.00022 0.00497 0.00520 1.90758 A47 1.90337 0.00039 0.00552 0.00384 0.00931 1.91269 A48 1.99063 0.00233 0.00063 0.01211 0.01283 2.00346 A49 1.92339 -0.00086 -0.00455 -0.00593 -0.01046 1.91293 A50 1.85471 -0.00068 0.00289 -0.01061 -0.00783 1.84687 A51 1.88869 -0.00098 -0.00514 -0.00524 -0.01057 1.87812 A52 1.86910 0.00288 0.00449 0.01135 0.01593 1.88503 A53 1.94921 0.00264 0.00703 -0.00254 0.00452 1.95373 A54 2.05530 -0.02708 -0.00422 -0.01380 -0.01811 2.03719 A55 1.94736 -0.00651 0.00194 -0.04580 -0.04366 1.90370 A56 1.75896 0.01009 0.00107 0.01426 0.01557 1.77453 A57 1.87568 0.01798 -0.01066 0.03296 0.02245 1.89813 A58 1.90871 0.00010 0.00135 0.01657 0.01791 1.92661 A59 1.84923 0.00238 0.00340 0.00395 0.00736 1.85659 A60 1.96873 -0.00313 -0.00042 0.00579 0.00549 1.97422 A61 1.88094 -0.00165 0.00682 -0.00675 -0.00007 1.88087 A62 1.88674 0.00347 -0.00081 -0.03422 -0.03506 1.85168 A63 1.96723 -0.00121 -0.00983 0.01549 0.00543 1.97266 A64 1.95970 -0.00010 0.00050 -0.00147 -0.00125 1.95845 A65 1.85907 -0.00102 0.00587 -0.01473 -0.00876 1.85030 A66 1.97825 0.00031 -0.00410 0.00686 0.00284 1.98109 A67 1.85712 0.00193 0.00077 0.00436 0.00523 1.86235 A68 1.86617 -0.00148 0.00185 -0.00326 -0.00132 1.86485 A69 1.94085 0.00053 -0.00483 0.00854 0.00364 1.94449 A70 1.81783 0.00006 0.00113 0.01458 0.01579 1.83362 A71 1.97780 -0.00260 0.00172 -0.02806 -0.02674 1.95106 A72 1.96566 -0.00013 -0.00452 -0.00226 -0.00691 1.95875 A73 1.84649 0.00079 0.00007 0.00288 0.00324 1.84974 A74 1.93252 0.00103 0.00081 0.01320 0.01381 1.94632 A75 1.91747 0.00095 0.00107 0.00166 0.00259 1.92006 A76 2.03290 0.00052 -0.00224 0.00431 0.00166 2.03455 A77 1.77617 -0.00038 -0.00954 0.00763 -0.00214 1.77403 A78 1.86009 -0.00378 0.00300 -0.02755 -0.02411 1.83599 A79 2.12521 0.01040 -0.00684 0.06701 0.06017 2.18538 A80 1.90475 -0.00744 -0.00810 -0.00165 -0.00974 1.89501 A81 1.89923 -0.00073 -0.00363 -0.00028 -0.00391 1.89532 A82 1.92727 0.00440 0.00475 0.00911 0.01382 1.94109 A83 2.17574 0.00074 0.00666 -0.00285 0.00376 2.17950 A84 2.17944 -0.00517 -0.01127 -0.00711 -0.01841 2.16103 A85 2.04095 0.00123 0.00571 -0.00372 0.00200 2.04295 A86 1.90864 -0.00041 -0.00106 -0.00919 -0.01058 1.89806 A87 1.97327 -0.00262 0.00024 0.01209 0.01157 1.98485 A88 1.86896 0.00656 0.00571 -0.00464 -0.00012 1.86884 A89 1.90604 0.00156 -0.00304 -0.00418 -0.00646 1.89959 A90 1.87971 -0.00790 0.00112 -0.05319 -0.05198 1.82772 A91 1.92475 0.00250 -0.00283 0.05542 0.05229 1.97705 A92 1.92418 0.00130 -0.00135 0.00285 0.00163 1.92581 A93 1.99066 -0.00175 0.00291 -0.01182 -0.00897 1.98168 A94 1.91374 -0.00510 -0.00094 -0.02256 -0.02356 1.89018 A95 1.86402 0.00058 0.00025 0.01414 0.01433 1.87835 A96 1.92512 0.00079 0.00918 -0.00557 0.00342 1.92854 A97 1.84400 0.00448 -0.00986 0.02438 0.01436 1.85835 A98 1.97386 0.00053 -0.00620 0.01319 0.00689 1.98076 A99 1.86206 0.00056 0.00246 -0.00103 0.00152 1.86358 A100 1.93112 -0.00069 0.00499 -0.00561 -0.00066 1.93046 A101 1.88728 -0.00028 0.00348 -0.00541 -0.00194 1.88534 A102 1.87097 -0.00003 -0.00081 -0.00257 -0.00337 1.86760 A103 1.93907 -0.00008 -0.00406 0.00152 -0.00255 1.93653 A104 1.96355 0.00390 0.00222 0.00321 0.00538 1.96893 A105 1.86411 -0.00289 0.00579 -0.01394 -0.00824 1.85587 A106 1.95553 0.00371 0.00230 -0.02562 -0.02321 1.93232 A107 1.90253 0.00032 -0.00118 0.00145 0.00042 1.90295 A108 1.94161 -0.00538 -0.00004 0.02015 0.02012 1.96173 A109 1.82908 0.00009 -0.00996 0.01473 0.00453 1.83361 A110 1.82011 0.01707 -0.00024 0.05796 0.05700 1.87710 A111 1.97170 -0.01702 -0.00117 -0.03628 -0.03684 1.93486 A112 1.91751 0.00360 0.00623 0.00151 0.00718 1.92468 A113 1.94782 -0.00281 0.00021 -0.03308 -0.03237 1.91544 A114 1.87022 0.00185 0.00523 -0.00330 0.00152 1.87174 A115 1.93106 -0.00088 -0.00926 0.01629 0.00687 1.93793 A116 2.05519 0.00375 -0.00153 -0.00968 -0.01087 2.04432 A117 2.04161 0.00463 0.00211 0.00986 0.01197 2.05358 A118 1.83463 0.00134 0.00508 -0.00046 0.00462 1.83925 A119 1.89828 -0.00137 0.00174 -0.01188 -0.01014 1.88814 A120 2.14533 0.02114 0.00628 0.07294 0.07921 2.22454 A121 2.09844 -0.01527 0.00473 -0.05353 -0.04882 2.04962 A122 2.03916 -0.00583 -0.01093 -0.01922 -0.03016 2.00900 A123 2.21251 0.01283 -0.01076 0.06240 0.05164 2.26415 A124 1.84012 -0.00454 -0.00262 -0.02426 -0.02699 1.81313 A125 1.93469 -0.00034 0.00460 -0.00219 0.00238 1.93708 A126 1.92640 -0.00205 0.00332 -0.01042 -0.00718 1.91923 A127 1.92447 0.00226 -0.00127 0.01061 0.00928 1.93375 A128 1.91170 0.00195 -0.00222 0.00872 0.00633 1.91803 A129 1.92477 0.00248 -0.00192 0.01602 0.01409 1.93887 A130 1.87994 0.00072 0.00023 0.00073 0.00097 1.88091 A131 1.94682 0.00119 0.00153 0.00148 0.00295 1.94977 A132 1.99697 -0.00393 -0.00373 -0.01099 -0.01469 1.98228 A133 1.91275 -0.00089 -0.00060 0.00195 0.00134 1.91409 A134 1.87298 0.00152 0.00096 0.00742 0.00838 1.88136 A135 1.85232 0.00143 0.00164 0.00002 0.00165 1.85397 A136 1.92953 -0.00051 0.00245 -0.00171 0.00079 1.93032 A137 1.96665 -0.00047 0.00234 -0.00634 -0.00406 1.96259 A138 1.84374 0.00315 0.00598 0.00699 0.01300 1.85674 A139 1.80004 0.00072 -0.00324 0.00725 0.00403 1.80407 A140 1.96254 -0.00099 0.00269 -0.00545 -0.00268 1.95986 A141 1.96457 -0.00210 -0.01045 -0.00141 -0.01183 1.95274 A142 1.93053 -0.00041 -0.00090 -0.00288 -0.00381 1.92672 A143 1.88651 -0.00074 0.00141 -0.00323 -0.00183 1.88468 A144 1.93081 0.00127 0.00306 0.00175 0.00483 1.93564 A145 1.89632 0.00043 0.00394 -0.00422 -0.00027 1.89605 A146 1.97990 -0.00075 -0.00087 0.00110 0.00024 1.98014 A147 1.83487 0.00021 -0.00672 0.00759 0.00086 1.83573 A148 1.91503 -0.00041 -0.00148 0.00195 0.00041 1.91544 A149 1.90563 -0.00015 0.00437 -0.00578 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0.19890 0.00126 -0.00240 0.05740 0.05492 0.25383 D213 2.20724 0.00475 -0.00320 0.08441 0.08145 2.28869 D214 0.69346 -0.00096 -0.00364 0.00608 0.00225 0.69571 D215 2.78022 -0.00018 0.00006 0.00071 0.00054 2.78076 D216 -1.50955 0.00016 -0.00730 -0.00293 -0.01030 -1.51984 D217 2.75144 -0.00014 -0.00206 0.00913 0.00699 2.75843 D218 -1.44498 0.00064 0.00164 0.00375 0.00528 -1.43970 D219 0.54844 0.00098 -0.00572 0.00012 -0.00556 0.54288 D220 -1.43974 -0.00041 -0.00544 0.00656 0.00107 -1.43867 D221 0.64702 0.00037 -0.00174 0.00118 -0.00064 0.64638 D222 2.64044 0.00071 -0.00910 -0.00245 -0.01148 2.62896 D223 1.17887 -0.00044 0.00414 -0.01454 -0.01032 1.16855 D224 -2.94467 -0.00023 -0.00097 -0.00340 -0.00442 -2.94910 D225 -0.88611 -0.00064 0.00049 -0.01063 -0.01017 -0.89628 D226 -1.89594 -0.00652 0.00561 -0.02069 -0.01543 -1.91137 D227 0.14842 0.00202 0.00468 0.00655 0.01125 0.15967 D228 2.22922 0.00193 0.00527 -0.00839 -0.00324 2.22598 D229 2.32296 -0.00552 -0.00223 -0.00627 -0.00875 2.31421 D230 -1.91587 0.00302 -0.00316 0.02097 0.01793 -1.89793 D231 0.16493 0.00293 -0.00257 0.00603 0.00344 0.16837 D232 0.31455 -0.00279 0.01047 -0.03629 -0.02607 0.28847 D233 2.35891 0.00575 0.00954 -0.00906 0.00061 2.35951 D234 -1.84348 0.00566 0.01013 -0.02400 -0.01388 -1.85737 D235 1.03956 0.00352 -0.00095 0.02919 0.02813 1.06769 D236 -1.17532 -0.00032 -0.00575 0.02906 0.02348 -1.15183 D237 3.05441 0.00195 0.00126 0.00872 0.00991 3.06432 D238 2.58338 -0.00075 -0.00602 -0.01410 -0.01993 2.56345 D239 -1.62706 -0.00082 -0.00850 -0.00395 -0.01254 -1.63960 D240 0.47292 0.00130 -0.00302 0.00749 0.00437 0.47729 D241 -0.24152 0.00085 -0.01352 0.01912 0.00544 -0.23608 D242 2.87524 0.00260 -0.00616 0.02739 0.02139 2.89662 D243 -2.82778 0.00118 -0.00465 0.02983 0.02527 -2.80251 D244 -0.74534 0.00101 -0.00530 0.02699 0.02174 -0.72360 D245 1.39248 0.00251 -0.00221 0.03867 0.03631 1.42879 D246 -3.12282 0.00295 0.00007 0.03553 0.03552 -3.08730 D247 1.08546 -0.00003 -0.00370 0.01709 0.01340 1.09886 D248 -1.00645 0.00012 -0.00103 0.01218 0.01120 -0.99525 D249 1.06071 0.00287 -0.00026 0.03178 0.03146 1.09217 D250 -1.01420 -0.00011 -0.00404 0.01333 0.00933 -1.00486 D251 -3.10611 0.00004 -0.00136 0.00843 0.00714 -3.09897 D252 -1.04210 0.00294 -0.00085 0.03859 0.03766 -1.00444 D253 -3.11701 -0.00005 -0.00463 0.02015 0.01554 -3.10147 D254 1.07426 0.00010 -0.00196 0.01524 0.01334 1.08761 D255 0.99805 0.00224 -0.00008 0.00860 0.00849 1.00654 D256 -1.08223 0.00117 -0.00094 0.00549 0.00453 -1.07769 D257 -3.09949 -0.00093 -0.00264 -0.00416 -0.00683 -3.10632 D258 -3.09377 0.00040 0.00121 0.00469 0.00590 -3.08787 D259 0.02665 0.00078 -0.00170 0.01565 0.01397 0.04062 D260 -1.00915 -0.00004 -0.00012 0.00403 0.00388 -1.00527 D261 2.11127 0.00034 -0.00303 0.01499 0.01195 2.12322 D262 1.03490 0.00038 0.00049 0.00989 0.01037 1.04527 D263 -2.12786 0.00076 -0.00242 0.02085 0.01844 -2.10942 D264 2.89257 0.00127 -0.00435 0.02345 0.01910 2.91167 D265 0.81851 0.00144 -0.00949 0.03221 0.02273 0.84124 D266 -1.18171 0.00093 -0.00388 0.02405 0.02017 -1.16154 D267 0.88863 0.00099 -0.00331 0.01937 0.01606 0.90469 D268 -1.18543 0.00116 -0.00845 0.02813 0.01969 -1.16575 D269 3.09753 0.00065 -0.00284 0.01997 0.01713 3.11466 D270 -1.26311 0.00174 0.00418 0.02021 0.02439 -1.23872 D271 2.94602 0.00190 -0.00096 0.02897 0.02802 2.97403 D272 0.94579 0.00139 0.00465 0.02081 0.02546 0.97125 D273 -0.93005 -0.00149 0.00476 -0.02427 -0.01954 -0.94959 D274 -3.01094 -0.00108 0.00265 -0.02348 -0.02089 -3.03182 D275 1.15285 0.00077 0.00668 -0.02073 -0.01398 1.13887 D276 -2.83926 -0.00088 -0.00050 -0.01360 -0.01408 -2.85333 D277 -0.73315 -0.00004 0.00812 -0.01428 -0.00620 -0.73935 D278 1.29087 -0.00117 -0.00102 -0.00962 -0.01061 1.28026 D279 -0.93739 0.00086 -0.00093 0.00346 0.00258 -0.93482 D280 1.13115 0.00088 0.00300 0.00323 0.00625 1.13740 D281 -3.11063 0.00119 -0.00281 0.00796 0.00518 -3.10545 D282 1.13071 -0.00002 0.00269 -0.00475 -0.00205 1.12867 D283 -3.08393 0.00000 0.00662 -0.00498 0.00162 -3.08231 D284 -1.04252 0.00031 0.00081 -0.00025 0.00055 -1.04197 D285 -3.11871 0.00007 -0.00361 0.00258 -0.00101 -3.11972 D286 -1.05017 0.00009 0.00032 0.00234 0.00266 -1.04751 D287 0.99124 0.00040 -0.00549 0.00707 0.00159 0.99283 D288 -1.10915 0.00133 -0.00448 0.02489 0.02043 -1.08872 D289 1.07202 0.00122 -0.00392 0.02329 0.01937 1.09139 D290 3.14155 0.00146 -0.00387 0.02362 0.01973 -3.12190 D291 -1.09406 0.00081 0.00688 -0.01199 -0.00513 -1.09919 D292 0.99266 -0.00116 0.00416 -0.01717 -0.01296 0.97969 D293 3.08382 -0.00088 0.00053 -0.01680 -0.01631 3.06751 D294 3.11079 0.00106 0.00138 -0.00714 -0.00576 3.10503 D295 -1.08568 -0.00091 -0.00134 -0.01231 -0.01359 -1.09927 D296 1.00549 -0.00063 -0.00497 -0.01194 -0.01694 0.98854 D297 1.09202 0.00073 0.01038 -0.01518 -0.00481 1.08721 D298 -3.10445 -0.00124 0.00766 -0.02036 -0.01265 -3.11709 D299 -1.01328 -0.00095 0.00403 -0.01999 -0.01600 -1.02928 D300 0.72172 -0.00026 0.00076 -0.00044 0.00029 0.72201 D301 -1.43640 0.00021 -0.00012 0.00097 0.00085 -1.43554 D302 2.79973 -0.00017 0.00243 -0.00352 -0.00107 2.79867 D303 -3.12829 0.00021 -0.00136 0.00582 0.00443 -3.12386 D304 0.03425 -0.00017 0.00129 -0.00488 -0.00356 0.03069 D305 1.04071 0.00015 0.00245 -0.00041 0.00201 1.04272 D306 3.12616 0.00005 -0.00001 0.00087 0.00086 3.12702 D307 -1.06935 -0.00005 -0.00282 0.00243 -0.00035 -1.06970 Item Value Threshold Converged? Maximum Force 0.027076 0.000450 NO RMS Force 0.003516 0.000300 NO Maximum Displacement 2.247931 0.001800 NO RMS Displacement 0.307010 0.001200 NO Predicted change in Energy=-1.810142D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:13:17 2014, MaxMem= 1048576000 cpu: 4.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.203288 0.531732 2.142005 2 6 0 -5.156942 -0.907885 0.176320 3 6 0 -6.395498 -0.098543 -0.230180 4 6 0 -7.324292 0.100142 0.985003 5 6 0 -6.525799 0.735723 2.092514 6 1 0 -6.951319 -0.656714 -0.991635 7 1 0 -8.110409 0.787891 0.666389 8 1 0 -7.013178 1.402440 2.792589 9 1 0 -5.384574 -1.960416 0.358080 10 8 0 -4.537449 -0.375783 1.356594 11 8 0 -4.074625 -0.783404 -0.724423 12 8 0 -6.021844 1.194598 -0.696895 13 1 0 -5.780073 1.101511 -1.640994 14 8 0 -8.004990 -1.095473 1.354152 15 1 0 -7.388034 -1.671159 1.837125 16 6 0 -4.172178 1.212463 3.004540 17 8 0 -4.123563 2.577560 3.018764 18 8 0 -3.293091 0.601604 3.554337 19 6 0 -5.125367 3.454029 2.467111 20 1 0 -5.897081 3.659025 3.214382 21 1 0 -4.603958 4.387094 2.241169 22 1 0 -5.592962 3.045288 1.566273 23 6 0 -2.969767 -0.709782 -2.795131 24 6 0 -1.391851 -1.367683 -1.064164 25 6 0 -1.777215 -2.790042 -1.500229 26 6 0 -3.315043 -2.889245 -1.730534 27 6 0 -3.960348 -1.511099 -1.945835 28 1 0 -2.667491 -1.311009 -3.665133 29 1 0 -1.520036 -3.452665 -0.659768 30 1 0 -3.445707 -3.448451 -2.666040 31 1 0 -4.923639 -1.623727 -2.452180 32 1 0 -1.871468 -1.167510 -0.102437 33 8 0 -1.816042 -0.386411 -2.010209 34 8 0 -0.011913 -1.140973 -0.752660 35 8 0 -1.174285 -3.179374 -2.713998 36 1 0 -0.205910 -3.261666 -2.570159 37 8 0 -4.009777 -3.505664 -0.656956 38 1 0 -3.768969 -4.446739 -0.631767 39 6 0 -3.523179 0.596413 -3.363443 40 8 0 -2.562191 1.324429 -3.916912 41 8 0 -4.702238 0.909649 -3.371193 42 6 0 1.672775 0.536663 -1.190123 43 6 0 3.308161 -0.726119 0.089310 44 6 0 3.433498 -1.503653 -1.228689 45 6 0 2.081015 -1.897284 -1.837615 46 6 0 1.004337 -0.769728 -1.703972 47 1 0 2.355711 0.909280 -1.960732 48 1 0 3.984177 -2.424183 -1.001897 49 1 0 2.264990 -2.089456 -2.894286 50 1 0 0.554145 -0.543970 -2.667279 51 1 0 2.969066 -1.390664 0.893220 52 8 0 2.394492 0.370740 0.020359 53 8 0 4.565121 -0.179009 0.400238 54 8 0 4.113984 -0.733730 -2.197107 55 1 0 5.027400 -0.648683 -1.864960 56 8 0 1.630709 -3.147255 -1.305241 57 1 0 1.519468 -3.045438 -0.343900 58 6 0 0.571105 1.600348 -1.098170 59 8 0 -0.051983 2.042968 0.014679 60 8 0 0.195287 2.109944 -2.137907 61 6 0 -0.063576 1.486187 1.354881 62 1 0 -0.942175 1.937858 1.818502 63 1 0 -0.156066 0.404066 1.325883 64 1 0 0.832728 1.787699 1.889545 65 6 0 6.798857 -0.679087 1.142409 66 6 0 6.996614 1.446223 2.237395 67 6 0 5.523990 1.406286 2.684135 68 6 0 5.035279 -0.046469 2.787945 69 6 0 5.306864 -0.781527 1.465547 70 1 0 7.351436 -1.195102 1.941090 71 1 0 4.927065 1.922650 1.926558 72 1 0 5.587020 -0.554281 3.587252 73 1 0 5.028693 -1.837242 1.561949 74 1 0 7.280467 2.458513 1.938478 75 8 0 7.229019 0.678093 1.060703 76 8 0 7.755606 0.978514 3.328208 77 1 0 8.685265 1.228357 3.194819 78 8 0 5.337190 2.148398 3.871200 79 1 0 5.873391 1.720794 4.561728 80 8 0 3.665419 -0.138510 3.152286 81 1 0 3.198516 0.551736 2.652655 82 6 0 7.183034 -1.330151 -0.187898 83 8 0 8.499748 -1.265440 -0.378247 84 8 0 6.403723 -1.850576 -0.964431 85 6 0 8.991012 -1.826855 -1.613147 86 1 0 8.542540 -1.315273 -2.468062 87 1 0 10.068670 -1.669492 -1.595651 88 1 0 8.758375 -2.893122 -1.665784 89 6 0 -2.960486 2.551736 -4.571188 90 1 0 -2.033590 3.020998 -4.895116 91 1 0 -3.604085 2.330694 -5.425220 92 1 0 -3.498587 3.201636 -3.875718 93 19 0 -2.949186 2.183072 -0.165717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910175 0.0260714 0.0234541 Leave Link 202 at Thu Oct 23 06:13:17 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8874.7068740588 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:13:17 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.99D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 788 794 801 813 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:13:20 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:13:20 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.019255 -0.005799 -0.006976 Rot= 0.999994 -0.003513 -0.000166 -0.000483 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.79217037012 Leave Link 401 at Thu Oct 23 06:13:38 2014, MaxMem= 1048576000 cpu: 145.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.66688021394 DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.66688021394 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.44D-03 MaxDP=7.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.94D-01 E= -3495.01192646052 Delta-E= 0.654953753412 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.66688021394 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D+00 BMatP= 1.99D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D+00 0.116D+00 Coeff: 0.884D+00 0.116D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=8.99D-04 MaxDP=6.45D-02 DE= 6.55D-01 OVMax= 1.03D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.24D-04 CP: 9.97D-01 2.48D-01 E= -3495.96135623447 Delta-E= -0.949429773949 Rises=F Damp=F DIIS: error= 6.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3495.96135623447 IErMin= 3 ErrMin= 6.46D-03 ErrMax= 6.46D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-02 BMatP= 1.99D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-01 0.153D+00 0.762D+00 Coeff: 0.854D-01 0.153D+00 0.762D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=7.95D-02 DE=-9.49D-01 OVMax= 7.56D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.26D-04 CP: 9.95D-01 3.50D-01 7.82D-01 E= -3495.98477171847 Delta-E= -0.023415483998 Rises=F Damp=F DIIS: error= 5.93D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3495.98477171847 IErMin= 4 ErrMin= 5.93D-03 ErrMax= 5.93D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-02 BMatP= 7.41D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.829D-01 0.514D+00 0.427D+00 Coeff: -0.246D-01 0.829D-01 0.514D+00 0.427D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.45D-02 DE=-2.34D-02 OVMax= 5.00D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.55D-05 CP: 9.96D-01 3.63D-01 8.56D-01 4.51D-01 E= -3496.01605467969 Delta-E= -0.031282961214 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.01605467969 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-03 BMatP= 4.26D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.241D-01 0.201D+00 0.229D+00 0.562D+00 Coeff: -0.161D-01 0.241D-01 0.201D+00 0.229D+00 0.562D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=7.88D-03 DE=-3.13D-02 OVMax= 1.18D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 9.96D-01 3.61D-01 8.59D-01 4.96D-01 5.48D-01 E= -3496.01730945712 Delta-E= -0.001254777431 Rises=F Damp=F DIIS: error= 6.39D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.01730945712 IErMin= 6 ErrMin= 6.39D-04 ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-04 BMatP= 2.04D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.387D-02 0.557D-01 0.803D-01 0.345D+00 0.520D+00 Coeff: -0.485D-02 0.387D-02 0.557D-01 0.803D-01 0.345D+00 0.520D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.42D-03 DE=-1.25D-03 OVMax= 4.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 9.96D-01 3.60D-01 8.62D-01 4.94D-01 6.26D-01 CP: 5.52D-01 E= -3496.01757431936 Delta-E= -0.000264862245 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.01757431936 IErMin= 7 ErrMin= 9.44D-05 ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-05 BMatP= 3.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.437D-03 0.139D-01 0.245D-01 0.137D+00 0.274D+00 Coeff-Com: 0.552D+00 Coeff: -0.144D-02 0.437D-03 0.139D-01 0.245D-01 0.137D+00 0.274D+00 Coeff: 0.552D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=6.12D-04 DE=-2.65D-04 OVMax= 1.02D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 9.96D-01 3.60D-01 8.61D-01 4.96D-01 6.42D-01 CP: 5.85D-01 6.47D-01 E= -3496.01758734829 Delta-E= -0.000013028932 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.01758734829 IErMin= 8 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-06 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-03-0.120D-03 0.306D-02 0.787D-02 0.535D-01 0.126D+00 Coeff-Com: 0.344D+00 0.466D+00 Coeff: -0.482D-03-0.120D-03 0.306D-02 0.787D-02 0.535D-01 0.126D+00 Coeff: 0.344D+00 0.466D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.99D-04 DE=-1.30D-05 OVMax= 4.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 9.96D-01 3.60D-01 8.61D-01 4.96D-01 6.42D-01 CP: 5.92D-01 6.94D-01 5.91D-01 E= -3496.01758972219 Delta-E= -0.000002373899 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.01758972219 IErMin= 9 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.137D-03 0.258D-03 0.210D-02 0.162D-01 0.455D-01 Coeff-Com: 0.141D+00 0.276D+00 0.519D+00 Coeff: -0.108D-03-0.137D-03 0.258D-03 0.210D-02 0.162D-01 0.455D-01 Coeff: 0.141D+00 0.276D+00 0.519D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=9.20D-05 DE=-2.37D-06 OVMax= 1.59D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 9.96D-01 3.60D-01 8.61D-01 4.96D-01 6.42D-01 CP: 5.97D-01 6.96D-01 6.24D-01 6.68D-01 E= -3496.01758994024 Delta-E= -0.000000218044 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.01758994024 IErMin=10 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-05-0.427D-04-0.351D-03-0.715D-04 0.394D-04 0.471D-02 Coeff-Com: 0.207D-01 0.722D-01 0.290D+00 0.613D+00 Coeff: 0.842D-05-0.427D-04-0.351D-03-0.715D-04 0.394D-04 0.471D-02 Coeff: 0.207D-01 0.722D-01 0.290D+00 0.613D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.39D-05 DE=-2.18D-07 OVMax= 3.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.96D-01 3.60D-01 8.61D-01 4.97D-01 6.42D-01 CP: 5.97D-01 7.01D-01 6.39D-01 7.28D-01 7.30D-01 E= -3496.01758996807 Delta-E= -0.000000027832 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.01758996807 IErMin=11 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04-0.907D-05-0.193D-03-0.231D-03-0.151D-02-0.204D-02 Coeff-Com: -0.357D-02 0.795D-02 0.967D-01 0.306D+00 0.597D+00 Coeff: 0.143D-04-0.907D-05-0.193D-03-0.231D-03-0.151D-02-0.204D-02 Coeff: -0.357D-02 0.795D-02 0.967D-01 0.306D+00 0.597D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=7.26D-06 DE=-2.78D-08 OVMax= 8.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 9.96D-01 3.60D-01 8.61D-01 4.97D-01 6.42D-01 CP: 5.97D-01 7.01D-01 6.41D-01 7.47D-01 7.79D-01 CP: 7.85D-01 E= -3496.01758997025 Delta-E= -0.000000002185 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.01758997025 IErMin=12 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-05-0.483D-06-0.711D-04-0.129D-03-0.859D-03-0.171D-02 Coeff-Com: -0.429D-02-0.367D-02 0.233D-01 0.106D+00 0.341D+00 0.541D+00 Coeff: 0.725D-05-0.483D-06-0.711D-04-0.129D-03-0.859D-03-0.171D-02 Coeff: -0.429D-02-0.367D-02 0.233D-01 0.106D+00 0.341D+00 0.541D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=3.64D-06 DE=-2.18D-09 OVMax= 5.84D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 9.96D-01 3.60D-01 8.61D-01 4.97D-01 6.42D-01 CP: 5.97D-01 7.02D-01 6.41D-01 7.52D-01 7.95D-01 CP: 8.36D-01 7.41D-01 E= -3496.01758997017 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.01758997025 IErMin=13 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-10 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05 0.177D-05-0.117D-04-0.471D-04-0.301D-03-0.800D-03 Coeff-Com: -0.228D-02-0.414D-02-0.309D-02 0.121D-01 0.113D+00 0.358D+00 Coeff-Com: 0.527D+00 Coeff: 0.200D-05 0.177D-05-0.117D-04-0.471D-04-0.301D-03-0.800D-03 Coeff: -0.228D-02-0.414D-02-0.309D-02 0.121D-01 0.113D+00 0.358D+00 Coeff: 0.527D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.31D-06 DE= 8.55D-11 OVMax= 2.86D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.16D-09 CP: 9.96D-01 3.60D-01 8.61D-01 4.97D-01 6.42D-01 CP: 5.97D-01 7.02D-01 6.42D-01 7.53D-01 8.00D-01 CP: 8.58D-01 8.13D-01 6.38D-01 E= -3496.01758997071 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3496.01758997071 IErMin=14 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.04D-12 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-06 0.775D-06 0.314D-05-0.738D-05-0.418D-04-0.188D-03 Coeff-Com: -0.607D-03-0.159D-02-0.439D-02-0.701D-02 0.152D-01 0.114D+00 Coeff-Com: 0.269D+00 0.616D+00 Coeff: 0.277D-06 0.775D-06 0.314D-05-0.738D-05-0.418D-04-0.188D-03 Coeff: -0.607D-03-0.159D-02-0.439D-02-0.701D-02 0.152D-01 0.114D+00 Coeff: 0.269D+00 0.616D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=4.64D-07 DE=-5.40D-10 OVMax= 5.16D-07 SCF Done: E(RB3LYP) = -3496.01758997 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0075 KE= 3.469916001310D+03 PE=-2.591990940864D+04 EE= 1.007926894330D+04 Leave Link 502 at Thu Oct 23 06:19:51 2014, MaxMem= 1048576000 cpu: 2973.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:19:52 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:19:52 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 06:21:07 2014, MaxMem= 1048576000 cpu: 595.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.24647473D+00 9.62272880D-01-9.62568254D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002631573 -0.002346135 0.002409055 2 6 0.005056365 -0.000717579 0.002541816 3 6 -0.000470456 -0.002653018 0.000993262 4 6 -0.002240466 -0.002395134 0.001868079 5 6 0.000703167 0.000318173 -0.000958626 6 1 0.000252746 0.000619070 -0.001268652 7 1 -0.000597836 0.000793051 -0.000094228 8 1 0.000102842 0.000929544 0.000172261 9 1 -0.001385507 -0.000073959 -0.000403257 10 8 0.001259276 0.004322437 -0.001910029 11 8 -0.002309637 0.010713464 -0.004095759 12 8 0.005332240 0.001646040 -0.006257361 13 1 -0.000795975 0.000434815 0.000767664 14 8 0.003130820 -0.001170419 -0.001762713 15 1 -0.001568978 0.001648405 0.001098744 16 6 -0.001641821 0.001278088 0.001233074 17 8 -0.000101437 -0.000000464 -0.002714048 18 8 0.002069383 -0.001154839 0.000800577 19 6 -0.001200293 0.001299498 0.000697348 20 1 -0.000099026 -0.000408627 -0.000048929 21 1 0.000008626 0.000205338 0.000737796 22 1 0.000609472 -0.000107320 0.000479503 23 6 0.002451166 0.000118812 -0.000440435 24 6 0.011005176 0.004975731 0.001614686 25 6 0.001673948 0.000364169 0.002495209 26 6 -0.003164822 -0.001507110 0.002911428 27 6 0.000454062 -0.003737318 -0.001146828 28 1 0.000064650 -0.001990378 0.001020852 29 1 0.001677426 -0.001516186 -0.001986462 30 1 0.001012264 -0.001718367 -0.000035984 31 1 -0.001005982 0.001581905 0.000259825 32 1 -0.001388890 -0.001832182 0.000050210 33 8 0.001899018 0.004593784 0.000742382 34 8 -0.005188988 -0.001811127 0.003486062 35 8 0.010704523 0.000856838 -0.001767659 36 1 -0.005593592 -0.001518719 0.003645772 37 8 0.001381418 -0.001083833 -0.000748511 38 1 -0.000319985 0.001354890 0.000029634 39 6 -0.000150691 0.000087882 -0.003452578 40 8 0.001538311 0.000280026 0.000443509 41 8 -0.004130924 0.000286771 0.006681747 42 6 -0.002265265 0.000487652 0.001612024 43 6 -0.000826674 0.001236369 -0.003824619 44 6 -0.000097971 0.001315515 -0.002395679 45 6 -0.001226188 -0.005690576 0.005440035 46 6 -0.002339716 0.000592919 0.000531777 47 1 -0.001855055 -0.001947936 -0.002242896 48 1 -0.000180436 -0.000736341 -0.001361843 49 1 0.000642267 0.000004141 -0.001491197 50 1 -0.002400954 -0.000348881 -0.002341782 51 1 0.000113980 0.001007464 0.001963594 52 8 -0.008113357 -0.002841581 0.006515990 53 8 0.000019841 0.003561576 0.004341281 54 8 0.000225964 0.001343366 -0.000501548 55 1 -0.001547694 -0.001015019 -0.000319533 56 8 -0.003877004 0.002337201 -0.003798524 57 1 -0.003270978 0.000603533 -0.002804426 58 6 0.000163992 0.008409671 -0.017718988 59 8 -0.009556582 -0.000117711 0.012083114 60 8 0.002489293 -0.004210673 0.004941772 61 6 0.007399606 -0.001664960 -0.008496430 62 1 0.001183449 -0.000935393 0.005020739 63 1 0.001166815 -0.003083657 0.000223529 64 1 0.001826226 0.000068349 0.002537115 65 6 0.000049589 -0.000013993 0.000674605 66 6 0.001040773 -0.004164317 -0.003018304 67 6 0.000457015 0.002644833 0.002202842 68 6 -0.002784444 -0.000843012 0.001215579 69 6 0.001473525 -0.000576583 -0.002006465 70 1 0.000874951 -0.000328426 -0.000104942 71 1 0.000410194 -0.000942607 -0.002389865 72 1 0.000543463 -0.000541328 0.000204613 73 1 0.000402753 -0.001017767 0.000973876 74 1 0.000705465 0.001415473 0.002162050 75 8 -0.001840643 0.002569488 -0.000155680 76 8 0.000786795 0.000973082 0.000874211 77 1 -0.001487750 -0.001152348 -0.000434677 78 8 -0.000917127 -0.001961203 0.000926829 79 1 0.000878999 0.001592541 -0.001282894 80 8 -0.000177230 0.002020627 -0.002175485 81 1 -0.000821613 -0.000527704 0.000485894 82 6 0.001953899 0.001510812 0.001831870 83 8 -0.000216198 -0.000532598 -0.000052216 84 8 0.002586535 -0.001231445 -0.001056707 85 6 0.000830935 -0.000549175 -0.001335969 86 1 -0.000230889 0.000068331 0.000262290 87 1 -0.000035522 0.000200948 0.000435727 88 1 -0.000276702 0.000144368 0.000213228 89 6 -0.000189883 0.000981601 -0.000879405 90 1 0.000529033 -0.000714419 0.000403249 91 1 -0.000182454 -0.000496113 0.000173249 92 1 0.000003440 -0.000399757 0.000124853 93 19 0.001559515 -0.007470351 -0.004274297 ------------------------------------------------------------------- Cartesian Forces: Max 0.017718988 RMS 0.002873941 Leave Link 716 at Thu Oct 23 06:21:07 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048098279 RMS 0.004878923 Search for a local minimum. Step number 6 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48789D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 1.50D-02 DEPred=-1.81D-02 R=-8.31D-01 Trust test=-8.31D-01 RLast= 5.43D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76910. Iteration 1 RMS(Cart)= 0.18742529 RMS(Int)= 0.00690967 Iteration 2 RMS(Cart)= 0.05342337 RMS(Int)= 0.00050886 Iteration 3 RMS(Cart)= 0.00130454 RMS(Int)= 0.00002563 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002563 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002563 ITry= 1 IFail=0 DXMaxC= 1.72D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00002 -0.00262 0.00000 -0.00261 2.52786 R2 2.59368 0.00083 -0.00393 0.00000 -0.00394 2.58973 R3 2.84751 0.00066 -0.00713 0.00000 -0.00713 2.84037 R4 2.89954 -0.00287 -0.00741 0.00000 -0.00741 2.89213 R5 2.06376 0.00029 -0.00541 0.00000 -0.00541 2.05836 R6 2.71224 -0.00097 0.00715 0.00000 0.00714 2.71938 R7 2.67130 -0.00356 0.00368 0.00000 0.00366 2.67496 R8 2.91459 0.00276 0.00350 0.00000 0.00350 2.91810 R9 2.07036 0.00044 -0.00485 0.00000 -0.00485 2.06550 R10 2.69222 0.00488 0.00214 0.00000 0.00214 2.69435 R11 2.84599 0.00153 0.00239 0.00000 0.00240 2.84839 R12 2.06361 0.00096 -0.00594 0.00000 -0.00594 2.05767 R13 2.69186 -0.00132 0.00476 0.00000 0.00476 2.69662 R14 2.04593 0.00064 -0.00302 0.00000 -0.00302 2.04291 R15 6.37702 -0.00319 0.02416 0.00000 0.02418 6.40120 R16 2.69539 -0.00017 0.00249 0.00000 0.00251 2.69790 R17 6.08795 -0.00303 0.03901 0.00000 0.03907 6.12702 R18 1.85004 -0.00098 0.00336 0.00000 0.00336 1.85341 R19 1.83733 -0.00142 0.00391 0.00000 0.00391 1.84124 R20 2.58144 -0.00006 0.00974 0.00000 0.00972 2.59116 R21 2.27413 0.00247 0.00106 0.00000 0.00106 2.27520 R22 2.72286 -0.00025 0.00387 0.00000 0.00385 2.72671 R23 6.45714 0.00050 -0.01091 0.00000 -0.01091 6.44623 R24 2.06662 -0.00004 0.00004 0.00000 0.00004 2.06666 R25 2.06450 0.00003 0.00036 0.00000 0.00036 2.06486 R26 2.06770 -0.00039 0.00032 0.00000 0.00031 2.06801 R27 6.19091 0.00037 -0.00998 0.00000 -0.00997 6.18094 R28 2.89360 -0.00423 -0.02022 0.00000 -0.02027 2.87333 R29 2.07848 0.00030 -0.00441 0.00000 -0.00441 2.07408 R30 2.70683 -0.00036 0.00236 0.00000 0.00238 2.70922 R31 2.88788 -0.00034 -0.00643 0.00000 -0.00643 2.88145 R32 2.90414 -0.00336 -0.01692 0.00000 -0.01695 2.88719 R33 2.06579 0.00032 -0.00435 0.00000 -0.00435 2.06144 R34 2.69764 0.00190 0.00468 0.00000 0.00467 2.70231 R35 2.70743 -0.02323 -0.00904 0.00000 -0.00904 2.69839 R36 2.94446 0.00306 0.00228 0.00000 0.00228 2.94674 R37 2.08006 -0.00021 -0.00553 0.00000 -0.00553 2.07453 R38 2.66467 0.00075 0.00797 0.00000 0.00797 2.67264 R39 2.90432 0.00611 0.00234 0.00000 0.00237 2.90668 R40 2.07436 0.00079 -0.00591 0.00000 -0.00591 2.06845 R41 2.68261 -0.00118 0.00373 0.00000 0.00373 2.68634 R42 2.06750 0.00060 -0.00464 0.00000 -0.00464 2.06286 R43 6.34914 -0.00583 -0.06041 0.00000 -0.06046 6.28869 R44 2.72251 -0.01109 -0.01453 0.00000 -0.01453 2.70798 R45 1.85656 -0.00485 0.00507 0.00000 0.00507 1.86163 R46 1.83629 -0.00139 0.00385 0.00000 0.00385 1.84014 R47 2.50689 0.00093 -0.00227 0.00000 -0.00227 2.50462 R48 2.30543 0.00402 0.00055 0.00000 0.00055 2.30598 R49 2.73390 -0.00049 -0.00356 0.00000 -0.00356 2.73035 R50 2.93821 -0.00637 -0.00896 0.00000 -0.00898 2.92923 R51 2.06930 -0.00024 -0.00516 0.00000 -0.00516 2.06414 R52 2.68159 -0.00268 0.00001 0.00000 -0.00003 2.68157 R53 2.89909 -0.00451 0.00150 0.00000 0.00150 2.90059 R54 2.90145 0.00633 0.00022 0.00000 0.00024 2.90169 R55 2.07257 0.00079 -0.00458 0.00000 -0.00458 2.06799 R56 2.70082 -0.00145 0.00281 0.00000 0.00280 2.70362 R57 2.65636 0.00529 -0.00036 0.00000 -0.00036 2.65600 R58 2.89994 0.00261 0.00196 0.00000 0.00199 2.90193 R59 2.07186 0.00025 -0.00728 0.00000 -0.00728 2.06458 R60 2.66825 0.00011 -0.00358 0.00000 -0.00358 2.66467 R61 2.95697 -0.00480 -0.01062 0.00000 -0.01061 2.94636 R62 2.05913 0.00155 -0.00635 0.00000 -0.00635 2.05278 R63 2.70477 -0.00278 0.00578 0.00000 0.00578 2.71055 R64 2.05416 0.00300 -0.00864 0.00000 -0.00864 2.04551 R65 2.70442 0.00153 -0.00510 0.00000 -0.00510 2.69932 R66 1.84370 -0.00165 0.00318 0.00000 0.00318 1.84688 R67 1.83889 -0.00233 0.00367 0.00000 0.00367 1.84256 R68 2.55119 0.00656 0.01353 0.00000 0.01353 2.56472 R69 2.30049 -0.00675 -0.00316 0.00000 -0.00316 2.29733 R70 2.74256 0.00140 0.00392 0.00000 0.00392 2.74649 R71 2.06222 0.00079 0.00106 0.00000 0.00106 2.06328 R72 2.05310 0.00297 0.00010 0.00000 0.00010 2.05320 R73 2.05289 0.00277 0.00147 0.00000 0.00147 2.05435 R74 2.89132 0.00527 0.00296 0.00000 0.00296 2.89428 R75 2.07827 0.00052 -0.00453 0.00000 -0.00453 2.07374 R76 2.69487 0.00095 -0.00309 0.00000 -0.00309 2.69178 R77 2.89146 0.00108 -0.00557 0.00000 -0.00557 2.88589 R78 2.90907 -0.00074 -0.00708 0.00000 -0.00708 2.90199 R79 2.06548 0.00090 -0.00423 0.00000 -0.00423 2.06124 R80 2.69154 -0.00175 0.00597 0.00000 0.00597 2.69751 R81 2.66223 0.00002 0.00035 0.00000 0.00035 2.66258 R82 2.90312 0.00005 -0.00551 0.00000 -0.00551 2.89761 R83 2.06739 0.00099 -0.00505 0.00000 -0.00505 2.06234 R84 2.66897 -0.00049 0.00179 0.00000 0.00179 2.67076 R85 2.90478 0.00016 -0.00714 0.00000 -0.00714 2.89763 R86 2.07111 0.00067 -0.00436 0.00000 -0.00436 2.06675 R87 2.68430 0.00043 0.00353 0.00000 0.00353 2.68782 R88 2.07113 0.00096 -0.00526 0.00000 -0.00526 2.06588 R89 1.83652 -0.00166 0.00361 0.00000 0.00361 1.84013 R90 1.83915 -0.00113 0.00405 0.00000 0.00405 1.84320 R91 1.83612 -0.00023 0.00443 0.00000 0.00443 1.84055 R92 2.51707 0.00011 -0.00146 0.00000 -0.00146 2.51560 R93 2.29986 -0.00045 -0.00026 0.00000 -0.00026 2.29960 R94 2.72639 0.00052 -0.00148 0.00000 -0.00148 2.72491 R95 2.06467 -0.00008 0.00022 0.00000 0.00022 2.06489 R96 2.05834 0.00000 0.00015 0.00000 0.00015 2.05849 R97 2.06475 -0.00009 0.00015 0.00000 0.00015 2.06490 R98 2.05648 0.00002 -0.00072 0.00000 -0.00072 2.05576 R99 2.06357 0.00007 -0.00002 0.00000 -0.00002 2.06355 R100 2.06629 -0.00016 0.00022 0.00000 0.00022 2.06651 A1 2.16362 -0.00075 -0.00056 0.00000 -0.00056 2.16305 A2 2.24999 0.00128 0.00238 0.00000 0.00238 2.25237 A3 1.86952 -0.00054 -0.00182 0.00000 -0.00181 1.86771 A4 1.96514 0.00091 0.00530 0.00000 0.00530 1.97045 A5 1.95058 0.00128 -0.00237 0.00000 -0.00236 1.94823 A6 1.98534 -0.00505 -0.01275 0.00000 -0.01274 1.97260 A7 1.88642 -0.00081 0.00363 0.00000 0.00362 1.89004 A8 1.92891 0.00165 0.00380 0.00000 0.00379 1.93270 A9 1.73238 0.00233 0.00257 0.00000 0.00257 1.73495 A10 1.92337 -0.00158 0.00107 0.00000 0.00106 1.92443 A11 1.90172 0.00120 -0.00491 0.00000 -0.00490 1.89682 A12 1.93249 -0.00284 -0.00938 0.00000 -0.00938 1.92311 A13 1.88359 -0.00023 0.00129 0.00000 0.00130 1.88489 A14 1.87457 0.00490 0.00859 0.00000 0.00859 1.88316 A15 1.94745 -0.00140 0.00373 0.00000 0.00374 1.95119 A16 1.89070 0.00102 0.00336 0.00000 0.00337 1.89407 A17 1.85956 -0.00017 -0.00052 0.00000 -0.00052 1.85903 A18 1.96473 -0.00090 0.00235 0.00000 0.00234 1.96707 A19 1.90757 -0.00012 -0.00105 0.00000 -0.00104 1.90653 A20 2.00095 -0.00037 -0.00290 0.00000 -0.00290 1.99804 A21 1.83405 0.00053 -0.00142 0.00000 -0.00141 1.83264 A22 2.07891 -0.00057 -0.00071 0.00000 -0.00070 2.07821 A23 2.11124 -0.00006 0.00024 0.00000 0.00024 2.11148 A24 2.09062 0.00058 0.00012 0.00000 0.00012 2.09074 A25 2.10171 0.00065 0.00334 0.00000 0.00334 2.10505 A26 1.55589 -0.00034 -0.01186 0.00000 -0.01186 1.54403 A27 1.68434 -0.00112 0.00196 0.00000 0.00197 1.68630 A28 2.16768 -0.00196 0.00745 0.00000 0.00748 2.17516 A29 1.81116 -0.00056 -0.00363 0.00000 -0.00365 1.80751 A30 2.20223 0.00243 -0.01278 0.00000 -0.01274 2.18949 A31 1.86961 0.00043 0.01575 0.00000 0.01575 1.88536 A32 1.89914 0.00021 0.00762 0.00000 0.00762 1.90677 A33 2.07346 -0.00079 -0.00179 0.00000 -0.00179 2.07167 A34 2.13183 0.00024 -0.00919 0.00000 -0.00918 2.12266 A35 2.06747 0.00048 0.01199 0.00000 0.01199 2.07946 A36 2.18847 0.00020 -0.00238 0.00000 -0.00238 2.18609 A37 1.45771 -0.00004 0.00009 0.00000 0.00009 1.45780 A38 1.52315 0.00031 -0.00231 0.00000 -0.00231 1.52085 A39 1.92095 0.00003 0.00336 0.00000 0.00336 1.92431 A40 1.84094 -0.00008 0.00680 0.00000 0.00680 1.84774 A41 1.96611 -0.00059 0.00073 0.00000 0.00072 1.96684 A42 1.89443 -0.00007 -0.00297 0.00000 -0.00297 1.89146 A43 1.90819 0.00021 -0.00247 0.00000 -0.00247 1.90573 A44 1.93129 0.00051 -0.00537 0.00000 -0.00537 1.92592 A45 1.76064 0.00054 -0.00284 0.00000 -0.00284 1.75781 A46 1.90758 -0.00135 -0.00400 0.00000 -0.00400 1.90359 A47 1.91269 0.00141 -0.00716 0.00000 -0.00716 1.90553 A48 2.00346 -0.00444 -0.00987 0.00000 -0.00989 1.99357 A49 1.91293 0.00024 0.00805 0.00000 0.00805 1.92097 A50 1.84687 0.00380 0.00602 0.00000 0.00605 1.85292 A51 1.87812 0.00053 0.00813 0.00000 0.00817 1.88628 A52 1.88503 -0.00575 -0.01225 0.00000 -0.01225 1.87278 A53 1.95373 0.00391 -0.00348 0.00000 -0.00347 1.95027 A54 2.03719 -0.00091 0.01393 0.00000 0.01394 2.05113 A55 1.90370 0.00666 0.03358 0.00000 0.03357 1.93727 A56 1.77453 0.00596 -0.01197 0.00000 -0.01202 1.76251 A57 1.89813 -0.00894 -0.01727 0.00000 -0.01730 1.88083 A58 1.92661 -0.00398 -0.01377 0.00000 -0.01376 1.91285 A59 1.85659 0.00083 -0.00566 0.00000 -0.00564 1.85094 A60 1.97422 -0.00012 -0.00422 0.00000 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-1.44374 D219 0.54288 0.00279 0.00428 0.00000 0.00427 0.54715 D220 -1.43867 0.00000 -0.00082 0.00000 -0.00081 -1.43949 D221 0.64638 0.00009 0.00049 0.00000 0.00051 0.64689 D222 2.62896 0.00242 0.00883 0.00000 0.00882 2.63778 D223 1.16855 0.00146 0.00793 0.00000 0.00792 1.17648 D224 -2.94910 -0.00030 0.00340 0.00000 0.00341 -2.94569 D225 -0.89628 -0.00008 0.00782 0.00000 0.00782 -0.88846 D226 -1.91137 0.00448 0.01187 0.00000 0.01193 -1.89944 D227 0.15967 -0.00243 -0.00865 0.00000 -0.00866 0.15102 D228 2.22598 0.00243 0.00249 0.00000 0.00251 2.22849 D229 2.31421 0.00496 0.00673 0.00000 0.00677 2.32098 D230 -1.89793 -0.00195 -0.01379 0.00000 -0.01382 -1.91175 D231 0.16837 0.00290 -0.00265 0.00000 -0.00265 0.16573 D232 0.28847 0.00916 0.02005 0.00000 0.02010 0.30857 D233 2.35951 0.00225 -0.00047 0.00000 -0.00049 2.35903 D234 -1.85737 0.00710 0.01068 0.00000 0.01068 -1.84668 D235 1.06769 0.00033 -0.02163 0.00000 -0.02161 1.04607 D236 -1.15183 0.00204 -0.01806 0.00000 -0.01810 -1.16993 D237 3.06432 0.00404 -0.00762 0.00000 -0.00761 3.05672 D238 2.56345 0.00636 0.01533 0.00000 0.01530 2.57874 D239 -1.63960 0.00596 0.00965 0.00000 0.00967 -1.62993 D240 0.47729 0.00186 -0.00336 0.00000 -0.00335 0.47394 D241 -0.23608 0.00825 -0.00419 0.00000 -0.00417 -0.24025 D242 2.89662 0.00625 -0.01645 0.00000 -0.01646 2.88016 D243 -2.80251 -0.00097 -0.01943 0.00000 -0.01945 -2.82196 D244 -0.72360 0.00191 -0.01672 0.00000 -0.01673 -0.74033 D245 1.42879 -0.00128 -0.02793 0.00000 -0.02791 1.40088 D246 -3.08730 -0.00386 -0.02732 0.00000 -0.02730 -3.11460 D247 1.09886 0.00102 -0.01030 0.00000 -0.01030 1.08855 D248 -0.99525 0.00100 -0.00861 0.00000 -0.00862 -1.00387 D249 1.09217 -0.00346 -0.02419 0.00000 -0.02418 1.06799 D250 -1.00486 0.00141 -0.00718 0.00000 -0.00719 -1.01205 D251 -3.09897 0.00140 -0.00549 0.00000 -0.00550 -3.10447 D252 -1.00444 -0.00386 -0.02897 0.00000 -0.02895 -1.03339 D253 -3.10147 0.00102 -0.01195 0.00000 -0.01195 -3.11343 D254 1.08761 0.00100 -0.01026 0.00000 -0.01027 1.07734 D255 1.00654 -0.00167 -0.00653 0.00000 -0.00652 1.00002 D256 -1.07769 0.00019 -0.00349 0.00000 -0.00348 -1.08118 D257 -3.10632 0.00545 0.00525 0.00000 0.00526 -3.10106 D258 -3.08787 0.00011 -0.00454 0.00000 -0.00454 -3.09241 D259 0.04062 -0.00052 -0.01074 0.00000 -0.01075 0.02987 D260 -1.00527 0.00130 -0.00299 0.00000 -0.00298 -1.00825 D261 2.12322 0.00067 -0.00919 0.00000 -0.00919 2.11404 D262 1.04527 -0.00083 -0.00798 0.00000 -0.00798 1.03729 D263 -2.10942 -0.00146 -0.01418 0.00000 -0.01418 -2.12361 D264 2.91167 0.00123 -0.01469 0.00000 -0.01469 2.89699 D265 0.84124 0.00155 -0.01748 0.00000 -0.01748 0.82376 D266 -1.16154 0.00087 -0.01551 0.00000 -0.01551 -1.17705 D267 0.90469 0.00033 -0.01235 0.00000 -0.01235 0.89234 D268 -1.16575 0.00064 -0.01514 0.00000 -0.01514 -1.18089 D269 3.11466 -0.00003 -0.01317 0.00000 -0.01317 3.10148 D270 -1.23872 0.00026 -0.01876 0.00000 -0.01876 -1.25748 D271 2.97403 0.00057 -0.02155 0.00000 -0.02155 2.95248 D272 0.97125 -0.00010 -0.01958 0.00000 -0.01958 0.95167 D273 -0.94959 -0.00026 0.01503 0.00000 0.01503 -0.93456 D274 -3.03182 -0.00076 0.01607 0.00000 0.01606 -3.01576 D275 1.13887 -0.00072 0.01075 0.00000 0.01075 1.14962 D276 -2.85333 0.00005 0.01083 0.00000 0.01084 -2.84250 D277 -0.73935 -0.00098 0.00477 0.00000 0.00477 -0.73458 D278 1.28026 -0.00075 0.00816 0.00000 0.00815 1.28841 D279 -0.93482 -0.00107 -0.00198 0.00000 -0.00199 -0.93681 D280 1.13740 -0.00062 -0.00480 0.00000 -0.00481 1.13259 D281 -3.10545 0.00000 -0.00398 0.00000 -0.00398 -3.10943 D282 1.12867 -0.00122 0.00157 0.00000 0.00157 1.13024 D283 -3.08231 -0.00077 -0.00125 0.00000 -0.00125 -3.08355 D284 -1.04197 -0.00016 -0.00042 0.00000 -0.00042 -1.04239 D285 -3.11972 -0.00048 0.00078 0.00000 0.00077 -3.11895 D286 -1.04751 -0.00002 -0.00205 0.00000 -0.00205 -1.04955 D287 0.99283 0.00059 -0.00122 0.00000 -0.00122 0.99161 D288 -1.08872 0.00157 -0.01571 0.00000 -0.01571 -1.10444 D289 1.09139 0.00071 -0.01490 0.00000 -0.01490 1.07650 D290 -3.12190 0.00110 -0.01518 0.00000 -0.01518 -3.13708 D291 -1.09919 -0.00344 0.00394 0.00000 0.00395 -1.09524 D292 0.97969 0.00082 0.00997 0.00000 0.00997 0.98966 D293 3.06751 0.00054 0.01255 0.00000 0.01256 3.08007 D294 3.10503 -0.00329 0.00443 0.00000 0.00443 3.10946 D295 -1.09927 0.00097 0.01045 0.00000 0.01045 -1.08882 D296 0.98854 0.00069 0.01303 0.00000 0.01304 1.00158 D297 1.08721 -0.00379 0.00370 0.00000 0.00370 1.09091 D298 -3.11709 0.00047 0.00973 0.00000 0.00972 -3.10737 D299 -1.02928 0.00020 0.01230 0.00000 0.01231 -1.01697 D300 0.72201 0.00003 -0.00022 0.00000 -0.00022 0.72179 D301 -1.43554 0.00026 -0.00066 0.00000 -0.00066 -1.43620 D302 2.79867 -0.00010 0.00082 0.00000 0.00082 2.79949 D303 -3.12386 -0.00019 -0.00341 0.00000 -0.00341 -3.12727 D304 0.03069 0.00037 0.00274 0.00000 0.00274 0.03343 D305 1.04272 -0.00004 -0.00154 0.00000 -0.00154 1.04117 D306 3.12702 0.00003 -0.00066 0.00000 -0.00066 3.12636 D307 -1.06970 0.00012 0.00027 0.00000 0.00027 -1.06943 Item Value Threshold Converged? Maximum Force 0.048098 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 1.722214 0.001800 NO RMS Displacement 0.236707 0.001200 NO Predicted change in Energy=-5.882288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:21:07 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.114551 0.745720 2.070052 2 6 0 -5.136371 -0.817081 0.195366 3 6 0 -6.318906 0.032750 -0.275451 4 6 0 -7.245393 0.365684 0.914214 5 6 0 -6.421778 1.019236 1.994255 6 1 0 -6.896741 -0.543648 -1.002470 7 1 0 -7.981134 1.077764 0.543721 8 1 0 -6.875434 1.753021 2.645756 9 1 0 -5.419419 -1.841096 0.435596 10 8 0 -4.496739 -0.242743 1.349412 11 8 0 -4.046162 -0.797084 -0.707276 12 8 0 -5.852700 1.262844 -0.825357 13 1 0 -5.586710 1.098209 -1.754913 14 8 0 -8.007225 -0.759227 1.350660 15 1 0 -7.435017 -1.352772 1.869915 16 6 0 -4.053485 1.415068 2.897884 17 8 0 -3.937135 2.780099 2.840536 18 8 0 -3.216258 0.779373 3.484840 19 6 0 -4.896310 3.673084 2.236745 20 1 0 -5.658860 3.959250 2.966573 21 1 0 -4.335710 4.567845 1.955555 22 1 0 -5.383855 3.237999 1.358916 23 6 0 -2.968708 -0.832685 -2.772425 24 6 0 -1.414118 -1.497695 -1.019999 25 6 0 -1.816508 -2.912451 -1.433306 26 6 0 -3.357544 -2.971560 -1.664112 27 6 0 -3.965556 -1.578416 -1.899439 28 1 0 -2.700246 -1.463688 -3.629389 29 1 0 -1.581017 -3.557457 -0.576767 30 1 0 -3.510067 -3.537032 -2.588817 31 1 0 -4.929370 -1.673904 -2.403006 32 1 0 -1.889164 -1.292774 -0.059617 33 8 0 -1.799928 -0.529791 -1.999394 34 8 0 -0.041637 -1.269329 -0.698880 35 8 0 -1.187796 -3.336083 -2.627249 36 1 0 -0.222061 -3.439060 -2.462195 37 8 0 -4.068379 -3.555076 -0.580123 38 1 0 -3.855855 -4.504560 -0.541051 39 6 0 -3.501138 0.471572 -3.355893 40 8 0 -2.522490 1.163148 -3.922127 41 8 0 -4.673698 0.809345 -3.346793 42 6 0 1.491883 0.503532 -1.037643 43 6 0 3.280737 -0.776326 0.013105 44 6 0 3.387984 -1.412268 -1.380401 45 6 0 2.028740 -1.828368 -1.961338 46 6 0 0.905923 -0.789216 -1.660709 47 1 0 2.086837 1.027263 -1.789207 48 1 0 3.999245 -2.310959 -1.269321 49 1 0 2.159748 -1.906611 -3.036854 50 1 0 0.395461 -0.502423 -2.571123 51 1 0 3.016992 -1.534726 0.756630 52 8 0 2.297308 0.258738 0.104722 53 8 0 4.505728 -0.172198 0.344531 54 8 0 3.972593 -0.511376 -2.294161 55 1 0 4.897508 -0.408343 -1.995693 56 8 0 1.651998 -3.146598 -1.539768 57 1 0 1.594932 -3.157939 -0.566464 58 6 0 0.306271 1.413947 -0.689134 59 8 0 -0.168842 1.591759 0.569683 60 8 0 -0.275674 2.007607 -1.576162 61 6 0 0.128958 0.794141 1.747577 62 1 0 -0.667997 1.026502 2.456793 63 1 0 0.125768 -0.265740 1.508531 64 1 0 1.088103 1.086183 2.167786 65 6 0 6.774571 -0.586510 1.075432 66 6 0 6.807630 1.496623 2.271504 67 6 0 5.340707 1.328826 2.693693 68 6 0 4.953291 -0.154596 2.716854 69 6 0 5.285482 -0.797505 1.364998 70 1 0 7.343688 -1.101154 1.859962 71 1 0 4.716527 1.841072 1.959501 72 1 0 5.532317 -0.664864 3.491762 73 1 0 5.067819 -1.868202 1.401710 74 1 0 7.016141 2.536225 2.015551 75 8 0 7.115820 0.796408 1.066363 76 8 0 7.575376 1.048153 3.364506 77 1 0 8.485896 1.378933 3.265837 78 8 0 5.093758 1.993596 3.916201 79 1 0 5.641977 1.561430 4.597415 80 8 0 3.588632 -0.357510 3.062641 81 1 0 3.069118 0.322826 2.598015 82 6 0 7.237287 -1.147078 -0.267640 83 8 0 8.549634 -0.974739 -0.409554 84 8 0 6.521804 -1.693264 -1.086541 85 6 0 9.114458 -1.446222 -1.649687 86 1 0 8.651355 -0.935414 -2.497383 87 1 0 10.177508 -1.213389 -1.601685 88 1 0 8.963945 -2.523655 -1.752004 89 6 0 -2.886399 2.400511 -4.573321 90 1 0 -1.951488 2.843152 -4.910147 91 1 0 -3.548456 2.201677 -5.418645 92 1 0 -3.394357 3.069506 -3.873120 93 19 0 -2.784432 2.163105 -0.310160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0929883 0.0267820 0.0238869 Leave Link 202 at Thu Oct 23 06:21:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8950.7081057046 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:21:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.00D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 794 798 801 801 807 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:21:10 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:21:10 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.004352 -0.000346 -0.002485 Rot= 1.000000 -0.000800 -0.000049 -0.000111 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.014901 0.005470 0.004468 Rot= 0.999997 0.002603 0.000109 0.000349 Ang= 0.30 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.31D-01 Max alpha theta= 10.699 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 06:21:15 2014, MaxMem= 1048576000 cpu: 33.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03433956777 DIIS: error= 5.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03433956777 IErMin= 1 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.796 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=7.34D-03 OVMax= 6.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.97D-05 CP: 1.00D+00 E= -3496.03454212466 Delta-E= -0.000202556887 Rises=F Damp=F DIIS: error= 8.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03454212466 IErMin= 1 ErrMin= 5.09D-04 ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.488D+00 0.512D+00 Coeff-En: 0.343D+00 0.657D+00 Coeff: 0.487D+00 0.513D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=7.55D-03 DE=-2.03D-04 OVMax= 6.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.93D-05 CP: 1.00D+00 7.96D-01 E= -3496.03482733986 Delta-E= -0.000285215201 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.03482733986 IErMin= 3 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 Coeff-Com: 0.222D-01 0.372D+00 0.606D+00 Coeff-En: 0.000D+00 0.314D+00 0.686D+00 Coeff: 0.221D-01 0.372D+00 0.606D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.15D-03 DE=-2.85D-04 OVMax= 3.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.01D-06 CP: 1.00D+00 9.00D-01 6.14D-01 E= -3496.03497710031 Delta-E= -0.000149760453 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.03497710031 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.914D-02 0.219D+00 0.394D+00 0.396D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.913D-02 0.219D+00 0.393D+00 0.397D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=8.37D-04 DE=-1.50D-04 OVMax= 8.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 8.99D-01 6.54D-01 4.45D-01 E= -3496.03499083542 Delta-E= -0.000013735114 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.03499083542 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.670D-01 0.121D+00 0.174D+00 0.642D+00 Coeff: -0.446D-02 0.670D-01 0.121D+00 0.174D+00 0.642D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=7.17D-05 DE=-1.37D-05 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 9.01D-01 6.52D-01 4.73D-01 7.02D-01 E= -3496.03499104796 Delta-E= -0.000000212534 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.03499104796 IErMin= 6 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.202D-01 0.358D-01 0.671D-01 0.374D+00 0.505D+00 Coeff: -0.175D-02 0.202D-01 0.358D-01 0.671D-01 0.374D+00 0.505D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.01D-05 DE=-2.13D-07 OVMax= 6.70D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 9.01D-01 6.52D-01 4.79D-01 7.62D-01 CP: 6.07D-01 E= -3496.03499109171 Delta-E= -0.000000043752 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.03499109171 IErMin= 7 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-03 0.564D-02 0.943D-02 0.231D-01 0.165D+00 0.313D+00 Coeff-Com: 0.484D+00 Coeff: -0.622D-03 0.564D-02 0.943D-02 0.231D-01 0.165D+00 0.313D+00 Coeff: 0.484D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.68D-05 DE=-4.38D-08 OVMax= 2.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 9.01D-01 6.52D-01 4.80D-01 7.71D-01 CP: 6.50D-01 6.00D-01 E= -3496.03499109708 Delta-E= -0.000000005371 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.03499109708 IErMin= 8 ErrMin= 7.70D-07 ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 7.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05-0.993D-03-0.225D-02-0.508D-03 0.235D-01 0.857D-01 Coeff-Com: 0.297D+00 0.597D+00 Coeff: -0.364D-05-0.993D-03-0.225D-02-0.508D-03 0.235D-01 0.857D-01 Coeff: 0.297D+00 0.597D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=4.04D-06 DE=-5.37D-09 OVMax= 6.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.01D-01 6.52D-01 4.80D-01 7.72D-01 CP: 6.67D-01 6.83D-01 6.62D-01 E= -3496.03499109831 Delta-E= -0.000000001226 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.03499109831 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04-0.814D-03-0.169D-02-0.155D-02 0.317D-02 0.267D-01 Coeff-Com: 0.127D+00 0.309D+00 0.538D+00 Coeff: 0.280D-04-0.814D-03-0.169D-02-0.155D-02 0.317D-02 0.267D-01 Coeff: 0.127D+00 0.309D+00 0.538D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=9.58D-09 MaxDP=8.41D-07 DE=-1.23D-09 OVMax= 1.41D-06 SCF Done: E(RB3LYP) = -3496.03499110 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0075 KE= 3.470046055802D+03 PE=-2.607206497817D+04 EE= 1.015527582556D+04 Leave Link 502 at Thu Oct 23 06:25:15 2014, MaxMem= 1048576000 cpu: 1916.8 (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 06:25:16 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:25:16 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:26:34 2014, MaxMem= 1048576000 cpu: 621.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.67656604D+00 8.80345131D-01-1.43984091D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003136342 -0.002466426 0.001340090 2 6 0.008014593 0.002343086 0.002338911 3 6 0.000182727 -0.000027001 0.001136442 4 6 -0.000691325 -0.003743568 0.003250947 5 6 -0.000549637 -0.000345502 -0.002652621 6 1 -0.001162882 0.000150040 -0.002687045 7 1 -0.002073443 0.002048443 -0.000790567 8 1 -0.000450033 0.001549293 0.000702173 9 1 -0.001306968 -0.002383675 0.000455551 10 8 0.001761374 0.000170996 -0.005368661 11 8 -0.002595237 0.006115627 -0.002698446 12 8 0.002367926 0.001486679 -0.001798547 13 1 -0.003007937 -0.000806762 0.002044452 14 8 0.003983954 -0.001915468 -0.001770284 15 1 -0.001812295 0.003587901 -0.000220401 16 6 -0.002540628 0.005373795 0.001131296 17 8 -0.000282784 -0.004052184 -0.001635001 18 8 0.003262405 0.001325733 0.001350073 19 6 -0.001011300 0.000979099 0.000042563 20 1 0.000147449 -0.000845219 0.000493912 21 1 0.000916478 -0.000347318 0.001175258 22 1 0.000948038 -0.000292248 0.000724943 23 6 0.003960797 -0.000700659 0.000812543 24 6 0.007296649 0.007701358 0.002288245 25 6 0.006165041 -0.001162690 -0.001068069 26 6 -0.003411243 -0.002113069 0.006022338 27 6 -0.001402935 -0.003880438 0.000962779 28 1 0.001815395 -0.002066245 -0.000583624 29 1 0.001211247 -0.003488208 -0.000322610 30 1 0.001161504 -0.002656106 -0.002020518 31 1 -0.003084652 0.000913347 0.000760147 32 1 -0.005233902 0.001804377 -0.000555214 33 8 -0.001412059 0.002644826 0.001561490 34 8 -0.003251892 -0.010734380 -0.001079167 35 8 0.005518353 -0.000153426 -0.000349201 36 1 -0.005409435 0.001134467 0.003354692 37 8 0.002000557 -0.001023405 -0.000920798 38 1 -0.000520656 0.003321509 -0.000338278 39 6 0.002722561 -0.002155541 -0.000619040 40 8 -0.000247319 0.002183842 -0.000962220 41 8 -0.000831551 0.002113899 0.001480937 42 6 0.001351631 0.000102264 0.001346141 43 6 -0.001604129 0.004264807 -0.001588439 44 6 -0.001874869 0.000957820 0.000772265 45 6 -0.003185383 -0.006375453 0.007935133 46 6 -0.000934479 0.007099938 0.002024151 47 1 -0.001033567 0.001362313 -0.003433838 48 1 0.001736190 -0.002854330 -0.000996618 49 1 0.001099127 0.000052940 -0.003333122 50 1 -0.003366899 -0.000120321 -0.004577093 51 1 0.000244550 -0.000907916 0.002568772 52 8 -0.003661641 -0.004222147 0.001007863 53 8 0.000827980 -0.001010861 -0.002493662 54 8 0.004264371 0.001511309 -0.000508283 55 1 -0.002721829 0.000285425 -0.000884882 56 8 -0.001441602 0.002133159 -0.000984114 57 1 -0.002750748 0.001343044 -0.004151895 58 6 0.004386496 0.000094975 0.005897859 59 8 -0.002183763 -0.002016858 -0.002876839 60 8 -0.001025769 0.003427031 -0.001151595 61 6 0.001550219 -0.000829251 0.002799305 62 1 -0.000552846 0.000312877 -0.001071032 63 1 0.000553249 -0.000683971 -0.001525759 64 1 0.000538176 0.001544091 -0.000373066 65 6 -0.001816299 0.001322598 0.000295812 66 6 0.001798094 -0.005284924 -0.003238619 67 6 -0.000210584 0.003470667 0.004118606 68 6 -0.003835492 -0.001087530 0.002818088 69 6 0.002278662 0.001157136 0.000056805 70 1 0.001136083 -0.001176274 0.001492463 71 1 -0.000662579 -0.000001896 -0.003301210 72 1 0.000843156 -0.000979193 0.001888881 73 1 0.000518489 -0.002743873 0.000223569 74 1 0.001268699 0.002665510 0.002098508 75 8 -0.002108711 0.004241145 0.002288886 76 8 0.004088220 0.001123280 -0.001179535 77 1 -0.002862883 -0.002118972 -0.000180944 78 8 -0.000774569 -0.002658188 0.001876423 79 1 -0.000046929 0.002511979 -0.003260018 80 8 -0.001042233 0.002375358 -0.002627250 81 1 0.002571815 -0.001952452 0.001216395 82 6 -0.001046575 0.000339745 0.001217440 83 8 0.001581122 -0.000807715 -0.001760049 84 8 -0.000160371 0.000345130 -0.001187042 85 6 0.001296052 -0.000824876 -0.002350583 86 1 -0.000368375 0.000066977 0.000359416 87 1 -0.000163005 0.000513779 0.001221750 88 1 -0.000416299 0.000095519 0.000300936 89 6 -0.001272135 0.002581284 -0.001612787 90 1 0.000904998 -0.000922358 0.000180670 91 1 -0.000048905 -0.000570867 0.000050091 92 1 -0.000037231 -0.000488488 0.000219760 93 19 0.000362721 -0.006252168 -0.000617186 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734380 RMS 0.002523728 Leave Link 716 at Thu Oct 23 06:26:34 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 0.019094250 RMS 0.002145499 Search for a local minimum. Step number 7 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21455D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 7 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00306 0.00325 0.00334 0.00356 Eigenvalues --- 0.00498 0.00535 0.00580 0.00603 0.00768 Eigenvalues --- 0.00800 0.00804 0.00814 0.01047 0.01136 Eigenvalues --- 0.01208 0.01254 0.01308 0.01340 0.01376 Eigenvalues --- 0.01433 0.01470 0.01505 0.01507 0.01523 Eigenvalues --- 0.01566 0.01579 0.01583 0.01586 0.01594 Eigenvalues --- 0.01606 0.01636 0.01663 0.01669 0.01690 Eigenvalues --- 0.01707 0.01716 0.01935 0.02063 0.02114 Eigenvalues --- 0.02135 0.02247 0.02296 0.02456 0.02700 Eigenvalues --- 0.02774 0.02879 0.03191 0.03204 0.03271 Eigenvalues --- 0.03410 0.03554 0.03933 0.04092 0.04131 Eigenvalues --- 0.04280 0.04333 0.04371 0.04538 0.04557 Eigenvalues --- 0.04614 0.04681 0.04701 0.04728 0.04778 Eigenvalues --- 0.04793 0.04858 0.04891 0.04935 0.04988 Eigenvalues --- 0.05026 0.05223 0.05234 0.05252 0.05409 Eigenvalues --- 0.05494 0.05589 0.05691 0.05835 0.06043 Eigenvalues --- 0.06157 0.06211 0.06246 0.06286 0.06393 Eigenvalues --- 0.06466 0.06474 0.06767 0.06803 0.06867 Eigenvalues --- 0.06923 0.06945 0.07062 0.07145 0.07165 Eigenvalues --- 0.07194 0.07296 0.07480 0.07648 0.07906 Eigenvalues --- 0.08111 0.08370 0.08453 0.08592 0.08947 Eigenvalues --- 0.09186 0.09574 0.09757 0.10261 0.10287 Eigenvalues --- 0.10300 0.10472 0.10529 0.10713 0.10720 Eigenvalues --- 0.10861 0.11078 0.11153 0.11548 0.11744 Eigenvalues --- 0.12321 0.12854 0.13026 0.13366 0.13851 Eigenvalues --- 0.14001 0.14403 0.14897 0.15223 0.15437 Eigenvalues --- 0.15620 0.15904 0.15972 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16042 0.16395 0.16425 Eigenvalues --- 0.16564 0.16871 0.17212 0.17401 0.17655 Eigenvalues --- 0.17892 0.18054 0.18297 0.18786 0.19643 Eigenvalues --- 0.19820 0.20134 0.20390 0.20675 0.21195 Eigenvalues --- 0.21356 0.22268 0.24395 0.24814 0.24917 Eigenvalues --- 0.24981 0.24990 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25153 0.25349 0.25552 Eigenvalues --- 0.25605 0.25669 0.25942 0.26270 0.26542 Eigenvalues --- 0.26662 0.26801 0.26971 0.27146 0.27921 Eigenvalues --- 0.28853 0.29056 0.29114 0.29379 0.30150 Eigenvalues --- 0.30791 0.30963 0.31448 0.31462 0.31473 Eigenvalues --- 0.31531 0.31579 0.31653 0.31717 0.31761 Eigenvalues --- 0.31812 0.31830 0.31886 0.31915 0.31928 Eigenvalues --- 0.31966 0.32013 0.32043 0.32115 0.33731 Eigenvalues --- 0.33893 0.34021 0.34057 0.34161 0.34179 Eigenvalues --- 0.34197 0.34223 0.34226 0.34238 0.34275 Eigenvalues --- 0.34374 0.34464 0.34966 0.36799 0.39186 Eigenvalues --- 0.39763 0.39977 0.40304 0.40888 0.41144 Eigenvalues --- 0.41334 0.41858 0.42049 0.42499 0.43026 Eigenvalues --- 0.43059 0.43446 0.43787 0.43965 0.44291 Eigenvalues --- 0.44408 0.44575 0.44668 0.45115 0.45172 Eigenvalues --- 0.45569 0.45647 0.45918 0.48367 0.52317 Eigenvalues --- 0.53110 0.53739 0.53940 0.55633 0.55783 Eigenvalues --- 0.56405 0.57019 0.57475 0.57698 0.57798 Eigenvalues --- 0.58006 0.58123 0.64649 0.94551 0.96428 Eigenvalues --- 0.96796 1.00701 1.04826 RFO step: Lambda=-1.41105831D-02 EMin= 2.89403452D-03 Quartic linear search produced a step of -0.13034. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.17714768 RMS(Int)= 0.00344361 Iteration 2 RMS(Cart)= 0.01551519 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00009137 RMS(Int)= 0.00003500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003500 ITry= 1 IFail=0 DXMaxC= 9.21D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52786 0.00161 -0.00010 0.00294 0.00280 2.53066 R2 2.58973 0.00255 -0.00015 0.00415 0.00404 2.59377 R3 2.84037 0.00326 -0.00028 0.00732 0.00703 2.84741 R4 2.89213 0.00217 -0.00029 0.00603 0.00577 2.89789 R5 2.05836 0.00268 -0.00021 0.00597 0.00576 2.06412 R6 2.71938 -0.00264 0.00028 -0.00682 -0.00655 2.71283 R7 2.67496 -0.00276 0.00015 -0.00577 -0.00560 2.66936 R8 2.91810 0.00004 0.00014 -0.00280 -0.00266 2.91544 R9 2.06550 0.00232 -0.00019 0.00527 0.00508 2.07058 R10 2.69435 0.00028 0.00008 -0.00072 -0.00064 2.69372 R11 2.84839 -0.00049 0.00009 -0.00154 -0.00148 2.84691 R12 2.05767 0.00301 -0.00023 0.00669 0.00646 2.06412 R13 2.69662 -0.00309 0.00019 -0.00525 -0.00506 2.69156 R14 2.04291 0.00166 -0.00012 0.00347 0.00335 2.04626 R15 6.40120 -0.00265 0.00094 -0.03239 -0.03147 6.36973 R16 2.69790 -0.00056 0.00010 -0.00213 -0.00201 2.69589 R17 6.12702 -0.00180 0.00152 -0.04273 -0.04122 6.08581 R18 1.85341 -0.00262 0.00013 -0.00390 -0.00377 1.84963 R19 1.84124 -0.00337 0.00015 -0.00459 -0.00444 1.83680 R20 2.59116 -0.00492 0.00038 -0.00897 -0.00853 2.58263 R21 2.27520 0.00222 0.00004 0.00085 0.00089 2.27609 R22 2.72671 -0.00180 0.00015 -0.00410 -0.00392 2.72279 R23 6.44623 0.00089 -0.00043 0.01631 0.01590 6.46213 R24 2.06666 0.00000 0.00000 0.00001 0.00001 2.06667 R25 2.06486 -0.00011 0.00001 -0.00027 -0.00025 2.06460 R26 2.06801 -0.00017 0.00001 -0.00058 -0.00057 2.06744 R27 6.18094 0.00044 -0.00039 0.01718 0.01676 6.19770 R28 2.87333 0.00293 -0.00078 0.01370 0.01288 2.88621 R29 2.07408 0.00209 -0.00017 0.00476 0.00459 2.07866 R30 2.70922 -0.00197 0.00009 -0.00223 -0.00219 2.70703 R31 2.88145 0.00240 -0.00025 0.00627 0.00602 2.88747 R32 2.88719 -0.00011 -0.00066 0.00891 0.00826 2.89545 R33 2.06144 0.00213 -0.00017 0.00482 0.00465 2.06610 R34 2.70231 -0.00199 0.00018 -0.00381 -0.00360 2.69871 R35 2.69839 -0.01245 -0.00035 -0.00472 -0.00507 2.69331 R36 2.94674 0.00198 0.00009 0.00104 0.00115 2.94788 R37 2.07453 0.00206 -0.00022 0.00525 0.00503 2.07956 R38 2.67264 -0.00279 0.00031 -0.00738 -0.00707 2.66557 R39 2.90668 0.00415 0.00009 0.00522 0.00530 2.91198 R40 2.06845 0.00292 -0.00023 0.00658 0.00634 2.07480 R41 2.68634 -0.00264 0.00015 -0.00433 -0.00418 2.68216 R42 2.06286 0.00229 -0.00018 0.00513 0.00495 2.06782 R43 6.28869 -0.00245 -0.00236 -0.02390 -0.02626 6.26242 R44 2.70798 -0.00107 -0.00057 0.00740 0.00684 2.71482 R45 1.86163 -0.00486 0.00020 -0.00752 -0.00733 1.85431 R46 1.84014 -0.00337 0.00015 -0.00456 -0.00441 1.83573 R47 2.50462 0.00184 -0.00009 0.00306 0.00297 2.50759 R48 2.30598 0.00139 0.00002 0.00045 0.00047 2.30646 R49 2.73035 0.00114 -0.00014 0.00252 0.00238 2.73273 R50 2.92923 0.00182 -0.00035 0.00799 0.00765 2.93688 R51 2.06414 0.00245 -0.00020 0.00557 0.00537 2.06951 R52 2.68157 0.00043 0.00001 0.00215 0.00215 2.68372 R53 2.90059 -0.00104 0.00006 -0.00273 -0.00267 2.89791 R54 2.90169 0.00118 0.00001 -0.00172 -0.00171 2.89998 R55 2.06799 0.00232 -0.00018 0.00519 0.00501 2.07299 R56 2.70362 0.00006 0.00011 -0.00149 -0.00138 2.70224 R57 2.65600 0.00215 -0.00001 0.00296 0.00294 2.65894 R58 2.90193 0.00056 0.00007 -0.00088 -0.00081 2.90111 R59 2.06458 0.00322 -0.00028 0.00758 0.00729 2.07188 R60 2.66467 0.00269 -0.00014 0.00420 0.00406 2.66873 R61 2.94636 -0.00252 -0.00042 0.00447 0.00405 2.95041 R62 2.05278 0.00343 -0.00025 0.00748 0.00723 2.06002 R63 2.71055 -0.00360 0.00023 -0.00801 -0.00779 2.70276 R64 2.04551 0.00540 -0.00034 0.01114 0.01081 2.05632 R65 2.69932 0.00247 -0.00020 0.00518 0.00498 2.70430 R66 1.84688 -0.00282 0.00012 -0.00388 -0.00376 1.84312 R67 1.84256 -0.00400 0.00014 -0.00482 -0.00468 1.83788 R68 2.56472 -0.00302 0.00053 -0.00767 -0.00714 2.55758 R69 2.29733 0.00301 -0.00012 0.00291 0.00278 2.30011 R70 2.74649 0.00009 0.00015 -0.00220 -0.00204 2.74444 R71 2.06328 -0.00023 0.00004 -0.00066 -0.00062 2.06267 R72 2.05320 0.00100 0.00000 0.00138 0.00138 2.05458 R73 2.05435 0.00075 0.00006 0.00019 0.00025 2.05460 R74 2.89428 -0.00044 0.00012 -0.00077 -0.00064 2.89363 R75 2.07374 0.00221 -0.00018 0.00500 0.00482 2.07857 R76 2.69178 0.00146 -0.00012 0.00264 0.00251 2.69429 R77 2.88589 0.00224 -0.00022 0.00571 0.00550 2.89139 R78 2.90199 0.00283 -0.00028 0.00620 0.00591 2.90790 R79 2.06124 0.00229 -0.00017 0.00497 0.00480 2.06604 R80 2.69751 -0.00307 0.00023 -0.00726 -0.00703 2.69048 R81 2.66258 -0.00007 0.00001 -0.00024 -0.00023 2.66235 R82 2.89761 0.00253 -0.00022 0.00653 0.00632 2.90393 R83 2.06234 0.00260 -0.00020 0.00574 0.00554 2.06789 R84 2.67076 -0.00112 0.00007 -0.00198 -0.00191 2.66885 R85 2.89763 0.00210 -0.00028 0.00876 0.00849 2.90612 R86 2.06675 0.00224 -0.00017 0.00496 0.00479 2.07154 R87 2.68782 -0.00187 0.00014 -0.00368 -0.00354 2.68428 R88 2.06588 0.00259 -0.00021 0.00584 0.00563 2.07151 R89 1.84013 -0.00338 0.00014 -0.00448 -0.00434 1.83579 R90 1.84320 -0.00342 0.00016 -0.00468 -0.00452 1.83868 R91 1.84055 -0.00331 0.00017 -0.00487 -0.00469 1.83585 R92 2.51560 0.00201 -0.00006 0.00274 0.00268 2.51828 R93 2.29960 0.00074 -0.00001 0.00048 0.00047 2.30007 R94 2.72491 0.00058 -0.00006 0.00101 0.00095 2.72586 R95 2.06489 -0.00009 0.00001 -0.00021 -0.00020 2.06469 R96 2.05849 0.00000 0.00001 -0.00004 -0.00004 2.05845 R97 2.06490 -0.00006 0.00001 -0.00014 -0.00013 2.06476 R98 2.05576 0.00035 -0.00003 0.00078 0.00075 2.05651 R99 2.06355 0.00010 0.00000 0.00013 0.00013 2.06368 R100 2.06651 -0.00015 0.00001 -0.00026 -0.00025 2.06627 A1 2.16305 -0.00020 -0.00002 0.00087 0.00085 2.16390 A2 2.25237 -0.00003 0.00009 -0.00120 -0.00111 2.25126 A3 1.86771 0.00022 -0.00007 0.00026 0.00018 1.86790 A4 1.97045 -0.00051 0.00021 -0.00533 -0.00515 1.96530 A5 1.94823 0.00053 -0.00009 0.00135 0.00121 1.94944 A6 1.97260 -0.00003 -0.00050 0.00226 0.00175 1.97435 A7 1.89004 -0.00016 0.00014 0.00002 0.00021 1.89025 A8 1.93270 -0.00008 0.00015 -0.00259 -0.00244 1.93026 A9 1.73495 0.00036 0.00010 0.00558 0.00568 1.74063 A10 1.92443 -0.00017 0.00004 -0.00041 -0.00035 1.92408 A11 1.89682 0.00065 -0.00019 0.00518 0.00498 1.90180 A12 1.92311 0.00056 -0.00037 0.00622 0.00586 1.92896 A13 1.88489 -0.00030 0.00005 -0.00223 -0.00220 1.88269 A14 1.88316 0.00015 0.00034 -0.00232 -0.00199 1.88117 A15 1.95119 -0.00092 0.00014 -0.00668 -0.00656 1.94464 A16 1.89407 0.00023 0.00013 -0.00361 -0.00351 1.89057 A17 1.85903 -0.00033 -0.00002 -0.00318 -0.00318 1.85585 A18 1.96707 -0.00065 0.00009 -0.00241 -0.00231 1.96476 A19 1.90653 0.00015 -0.00004 0.00146 0.00140 1.90793 A20 1.99804 0.00015 -0.00011 0.00243 0.00232 2.00037 A21 1.83264 0.00043 -0.00006 0.00534 0.00527 1.83791 A22 2.07821 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-0.00008 0.00221 0.00212 -1.04743 D287 0.99161 0.00050 -0.00005 0.00707 0.00703 0.99864 D288 -1.10444 0.00135 -0.00061 0.02860 0.02802 -1.07641 D289 1.07650 0.00111 -0.00058 0.02653 0.02592 1.10242 D290 -3.13708 0.00142 -0.00059 0.02760 0.02700 -3.11008 D291 -1.09524 -0.00022 0.00015 -0.01908 -0.01895 -1.11419 D292 0.98966 -0.00094 0.00039 -0.02005 -0.01965 0.97001 D293 3.08007 -0.00061 0.00049 -0.01834 -0.01787 3.06220 D294 3.10946 0.00011 0.00017 -0.01698 -0.01681 3.09265 D295 -1.08882 -0.00062 0.00041 -0.01795 -0.01751 -1.10633 D296 1.00158 -0.00029 0.00051 -0.01624 -0.01573 0.98586 D297 1.09091 -0.00030 0.00015 -0.02334 -0.02320 1.06771 D298 -3.10737 -0.00103 0.00038 -0.02431 -0.02390 -3.13128 D299 -1.01697 -0.00070 0.00048 -0.02259 -0.02212 -1.03909 D300 0.72179 -0.00020 -0.00001 -0.00244 -0.00247 0.71933 D301 -1.43620 0.00028 -0.00003 0.00109 0.00108 -1.43513 D302 2.79949 -0.00012 0.00003 -0.00300 -0.00296 2.79653 D303 -3.12727 0.00017 -0.00013 0.00520 0.00506 -3.12221 D304 0.03343 -0.00009 0.00011 -0.00387 -0.00376 0.02967 D305 1.04117 0.00011 -0.00006 0.00096 0.00090 1.04207 D306 3.12636 0.00005 -0.00003 0.00103 0.00100 3.12736 D307 -1.06943 -0.00001 0.00001 0.00114 0.00116 -1.06827 Item Value Threshold Converged? Maximum Force 0.019094 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.921407 0.001800 NO RMS Displacement 0.188590 0.001200 NO Predicted change in Energy=-7.184743D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:26:34 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.222848 0.865543 1.976877 2 6 0 -5.180989 -0.762415 0.162022 3 6 0 -6.363179 0.057828 -0.368306 4 6 0 -7.321924 0.419602 0.784999 5 6 0 -6.530664 1.126372 1.854574 6 1 0 -6.920692 -0.547614 -1.091620 7 1 0 -8.059513 1.108162 0.366744 8 1 0 -7.006687 1.883379 2.465211 9 1 0 -5.465512 -1.781176 0.434528 10 8 0 -4.575519 -0.142053 1.306318 11 8 0 -4.075018 -0.773565 -0.716641 12 8 0 -5.905094 1.275088 -0.951704 13 1 0 -5.641779 1.073491 -1.872595 14 8 0 -8.071708 -0.700812 1.244514 15 1 0 -7.503800 -1.246501 1.814141 16 6 0 -4.187753 1.578153 2.808237 17 8 0 -4.071564 2.934883 2.691768 18 8 0 -3.353174 0.981273 3.439049 19 6 0 -5.012217 3.801645 2.028511 20 1 0 -5.793912 4.111794 2.727649 21 1 0 -4.440017 4.684523 1.733962 22 1 0 -5.473496 3.329765 1.155884 23 6 0 -2.936505 -0.915771 -2.744683 24 6 0 -1.438689 -1.491844 -0.920683 25 6 0 -1.829926 -2.925986 -1.291933 26 6 0 -3.369450 -2.997474 -1.533193 27 6 0 -3.968062 -1.616312 -1.862735 28 1 0 -2.633906 -1.596837 -3.553720 29 1 0 -1.598939 -3.548671 -0.414489 30 1 0 -3.500645 -3.618970 -2.428734 31 1 0 -4.925638 -1.734243 -2.378975 32 1 0 -1.956434 -1.249467 0.011287 33 8 0 -1.798718 -0.566786 -1.947375 34 8 0 -0.071662 -1.270218 -0.583889 35 8 0 -1.202377 -3.383797 -2.469334 36 1 0 -0.242245 -3.468377 -2.285324 37 8 0 -4.096509 -3.511870 -0.428065 38 1 0 -3.885081 -4.454816 -0.328950 39 6 0 -3.441248 0.356399 -3.424058 40 8 0 -2.451428 1.002252 -4.027343 41 8 0 -4.609279 0.708781 -3.458870 42 6 0 1.469856 0.535410 -0.837394 43 6 0 3.298107 -0.782777 0.099676 44 6 0 3.364297 -1.347457 -1.325723 45 6 0 1.991618 -1.747751 -1.884620 46 6 0 0.869782 -0.724316 -1.521732 47 1 0 2.039325 1.108572 -1.576662 48 1 0 3.989425 -2.247182 -1.283489 49 1 0 2.107082 -1.777104 -2.968204 50 1 0 0.345041 -0.398516 -2.417605 51 1 0 3.077941 -1.583987 0.815887 52 8 0 2.300267 0.226787 0.272574 53 8 0 4.532779 -0.183137 0.409209 54 8 0 3.909859 -0.392512 -2.211631 55 1 0 4.840056 -0.288455 -1.937424 56 8 0 1.630749 -3.080376 -1.511168 57 1 0 1.570385 -3.118339 -0.541219 58 6 0 0.295563 1.428122 -0.418162 59 8 0 -0.189425 1.533705 0.840951 60 8 0 -0.292588 2.064859 -1.272644 61 6 0 0.136202 0.717039 1.996889 62 1 0 -0.695233 0.874595 2.686307 63 1 0 0.213046 -0.331179 1.718639 64 1 0 1.061543 1.066807 2.448017 65 6 0 6.848365 -0.573902 0.966070 66 6 0 6.921190 1.351146 2.390708 67 6 0 5.480020 1.111338 2.873827 68 6 0 5.119121 -0.377950 2.758907 69 6 0 5.389894 -0.869318 1.327044 70 1 0 7.486431 -1.155722 1.647394 71 1 0 4.809143 1.682141 2.224554 72 1 0 5.749725 -0.952014 3.447722 73 1 0 5.209683 -1.948885 1.266218 74 1 0 7.108820 2.420545 2.262296 75 8 0 7.153980 0.812887 1.093357 76 8 0 7.765092 0.777558 3.362151 77 1 0 8.665194 1.121750 3.239353 78 8 0 5.289246 1.637899 4.170328 79 1 0 5.898678 1.163885 4.762449 80 8 0 3.777809 -0.643906 3.143435 81 1 0 3.234721 0.072939 2.776029 82 6 0 7.222379 -0.962783 -0.465699 83 8 0 8.518102 -0.743308 -0.686621 84 8 0 6.454915 -1.420391 -1.292155 85 6 0 8.996005 -1.046952 -2.013311 86 1 0 8.462149 -0.447826 -2.754791 87 1 0 10.055466 -0.793868 -2.007280 88 1 0 8.854013 -2.107451 -2.234702 89 6 0 -2.801277 2.179883 -4.790227 90 1 0 -1.856086 2.588778 -5.141970 91 1 0 -3.444632 1.905747 -5.628989 92 1 0 -3.324254 2.904322 -4.159948 93 19 0 -2.827127 2.178617 -0.402291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934155 0.0263480 0.0235816 Leave Link 202 at Thu Oct 23 06:26:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8923.4520951554 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:26:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 784 803 804 811 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:26:37 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:26:37 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.007285 0.007256 0.012408 Rot= 0.999999 -0.000149 0.000816 0.000890 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81078432625 Leave Link 401 at Thu Oct 23 06:26:56 2014, MaxMem= 1048576000 cpu: 146.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.94016333363 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.94016333363 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-02 BMatP= 5.33D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.892 Goal= None Shift= 0.000 GapD= 0.892 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.27D-04 MaxDP=2.44D-02 OVMax= 4.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.27D-04 CP: 9.99D-01 E= -3496.03909680047 Delta-E= -0.098933466841 Rises=F Damp=F DIIS: error= 6.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.03909680047 IErMin= 2 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 5.33D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: -0.496D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=9.90D-05 MaxDP=7.29D-03 DE=-9.89D-02 OVMax= 1.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.47D-05 CP: 9.99D-01 1.07D+00 E= -3496.03822112432 Delta-E= 0.000875676151 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.03909680047 IErMin= 2 ErrMin= 6.55D-04 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.494D-01 0.682D+00 0.367D+00 Coeff-En: 0.000D+00 0.626D+00 0.374D+00 Coeff: -0.116D-01 0.639D+00 0.372D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=6.90D-03 DE= 8.76D-04 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 9.99D-01 1.08D+00 3.95D-01 E= -3496.04058309914 Delta-E= -0.002361974821 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04058309914 IErMin= 4 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.202D-01 0.228D+00 0.218D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.482D-03 0.100D+01 Coeff: -0.202D-01 0.227D+00 0.217D+00 0.576D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.18D-03 DE=-2.36D-03 OVMax= 2.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 1.09D+00 4.70D-01 7.08D-01 E= -3496.04069107146 Delta-E= -0.000107972313 Rises=F Damp=F DIIS: error= 9.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04069107146 IErMin= 5 ErrMin= 9.12D-05 ErrMax= 9.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.521D-01 0.886D-01 0.377D+00 0.489D+00 Coeff: -0.601D-02 0.521D-01 0.886D-01 0.377D+00 0.489D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=6.05D-04 DE=-1.08D-04 OVMax= 7.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 9.99D-01 1.09D+00 4.73D-01 7.99D-01 6.26D-01 E= -3496.04071345087 Delta-E= -0.000022379418 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04071345087 IErMin= 6 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-07 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-03 0.982D-03 0.188D-01 0.110D+00 0.212D+00 0.660D+00 Coeff: -0.732D-03 0.982D-03 0.188D-01 0.110D+00 0.212D+00 0.660D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=1.31D-04 DE=-2.24D-05 OVMax= 2.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 9.99D-01 1.09D+00 4.76D-01 8.08D-01 6.60D-01 CP: 7.51D-01 E= -3496.04071402663 Delta-E= -0.000000575761 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04071402663 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 9.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.613D-02 0.533D-03 0.198D-01 0.691D-01 0.410D+00 Coeff-Com: 0.507D+00 Coeff: 0.291D-03-0.613D-02 0.533D-03 0.198D-01 0.691D-01 0.410D+00 Coeff: 0.507D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=7.42D-05 DE=-5.76D-07 OVMax= 1.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 9.99D-01 1.09D+00 4.76D-01 8.12D-01 6.70D-01 CP: 8.28D-01 6.18D-01 E= -3496.04071424391 Delta-E= -0.000000217275 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04071424391 IErMin= 8 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.404D-02-0.164D-02 0.761D-03 0.210D-01 0.187D+00 Coeff-Com: 0.312D+00 0.486D+00 Coeff: 0.265D-03-0.404D-02-0.164D-02 0.761D-03 0.210D-01 0.187D+00 Coeff: 0.312D+00 0.486D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.95D-05 DE=-2.17D-07 OVMax= 4.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 9.99D-01 1.09D+00 4.76D-01 8.12D-01 6.73D-01 CP: 8.42D-01 6.63D-01 6.76D-01 E= -3496.04071426817 Delta-E= -0.000000024262 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04071426817 IErMin= 9 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04-0.112D-02-0.103D-02-0.347D-02-0.143D-02 0.281D-01 Coeff-Com: 0.810D-01 0.288D+00 0.610D+00 Coeff: 0.931D-04-0.112D-02-0.103D-02-0.347D-02-0.143D-02 0.281D-01 Coeff: 0.810D-01 0.288D+00 0.610D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=9.21D-06 DE=-2.43D-08 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 9.99D-01 1.09D+00 4.77D-01 8.12D-01 6.73D-01 CP: 8.47D-01 6.78D-01 7.65D-01 7.66D-01 E= -3496.04071427180 Delta-E= -0.000000003633 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04071427180 IErMin=10 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.144D-03-0.370D-03-0.192D-02-0.305D-02-0.570D-02 Coeff-Com: 0.825D-02 0.998D-01 0.331D+00 0.572D+00 Coeff: 0.209D-04-0.144D-03-0.370D-03-0.192D-02-0.305D-02-0.570D-02 Coeff: 0.825D-02 0.998D-01 0.331D+00 0.572D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.66D-06 DE=-3.63D-09 OVMax= 5.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 9.99D-01 1.09D+00 4.77D-01 8.12D-01 6.73D-01 CP: 8.48D-01 6.83D-01 7.85D-01 8.17D-01 7.76D-01 E= -3496.04071427160 Delta-E= 0.000000000207 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04071427180 IErMin=11 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-05 0.860D-04-0.558D-04-0.559D-03-0.148D-02-0.737D-02 Coeff-Com: -0.745D-02 0.134D-01 0.984D-01 0.331D+00 0.574D+00 Coeff: -0.178D-05 0.860D-04-0.558D-04-0.559D-03-0.148D-02-0.737D-02 Coeff: -0.745D-02 0.134D-01 0.984D-01 0.331D+00 0.574D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.52D-06 DE= 2.07D-10 OVMax= 2.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.54D-09 CP: 9.99D-01 1.09D+00 4.77D-01 8.13D-01 6.73D-01 CP: 8.48D-01 6.85D-01 7.91D-01 8.37D-01 8.26D-01 CP: 6.33D-01 E= -3496.04071427204 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04071427204 IErMin=12 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.715D-04 0.297D-05-0.160D-03-0.642D-03-0.422D-02 Coeff-Com: -0.581D-02-0.217D-02 0.285D-01 0.152D+00 0.373D+00 0.459D+00 Coeff: -0.336D-05 0.715D-04 0.297D-05-0.160D-03-0.642D-03-0.422D-02 Coeff: -0.581D-02-0.217D-02 0.285D-01 0.152D+00 0.373D+00 0.459D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=5.65D-07 DE=-4.44D-10 OVMax= 9.82D-07 SCF Done: E(RB3LYP) = -3496.04071427 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0075 KE= 3.469976243169D+03 PE=-2.601780933123D+04 EE= 1.012834027863D+04 Leave Link 502 at Thu Oct 23 06:32:11 2014, MaxMem= 1048576000 cpu: 2513.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:32:12 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:32:12 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 06:33:28 2014, MaxMem= 1048576000 cpu: 610.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.60382554D+00 8.61227556D-01-1.61545374D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002701664 -0.002039576 0.001882042 2 6 0.003964293 -0.000018506 0.001952086 3 6 -0.001181379 -0.001592671 0.000673010 4 6 -0.001492742 -0.001010937 0.001191007 5 6 0.000652570 -0.000072172 -0.000884675 6 1 0.000251373 0.000230338 -0.001141354 7 1 -0.000820252 0.000586756 0.000265534 8 1 0.000149055 0.000682290 0.000132189 9 1 -0.001114942 -0.000349587 0.000149054 10 8 0.001769984 0.002323966 -0.003269974 11 8 -0.002082581 0.006993886 -0.002963097 12 8 0.003171572 0.000373470 -0.002795858 13 1 -0.000915260 0.000490645 0.000608679 14 8 0.002607882 -0.001371287 -0.001622692 15 1 -0.001159419 0.001716104 0.000822662 16 6 -0.000081232 0.003893992 -0.000693553 17 8 -0.000599823 -0.002076971 -0.001145821 18 8 0.001219312 -0.001177335 0.001548401 19 6 -0.001119703 0.000796438 0.000686850 20 1 -0.000167236 -0.000409072 0.000116818 21 1 0.000202966 -0.000123924 0.000619944 22 1 0.000638571 0.000277315 0.000330001 23 6 0.002042302 -0.001202313 -0.000974882 24 6 0.004870724 0.004770819 0.001697512 25 6 0.001685616 -0.000032832 0.001321886 26 6 -0.002775052 -0.000813074 0.002538313 27 6 -0.000513151 -0.002967564 -0.000150037 28 1 0.001151732 -0.000863363 0.000894159 29 1 0.001187313 -0.002072405 -0.000963359 30 1 0.000160488 -0.001702471 0.000045601 31 1 -0.000839900 0.001084886 0.000343321 32 1 -0.002036681 0.001633880 -0.000956887 33 8 -0.001830573 0.003236845 0.000953518 34 8 -0.000292853 -0.007005648 -0.000757159 35 8 0.004661718 -0.000236470 0.000701542 36 1 0.000028214 0.001332408 0.000396040 37 8 0.001564274 0.000213081 -0.000874939 38 1 -0.000224680 0.001138475 -0.000082314 39 6 -0.000558756 -0.001279590 -0.000961018 40 8 0.001567621 0.000083868 -0.000116728 41 8 -0.001195308 0.001188091 0.003027845 42 6 0.001231507 -0.000161778 0.001088711 43 6 -0.000833326 0.000881711 -0.001584221 44 6 0.000043081 0.000748329 -0.000216123 45 6 -0.001774137 -0.004155858 0.002139126 46 6 -0.001721633 0.005806501 0.000790901 47 1 -0.000778160 -0.000737261 -0.001695641 48 1 0.000303585 -0.000909109 -0.001210586 49 1 -0.000223943 -0.000261784 -0.001010261 50 1 -0.000471956 -0.000104249 -0.000559684 51 1 0.000073494 0.000767182 0.001601019 52 8 -0.003118253 -0.003645663 0.001986413 53 8 -0.000161778 0.002554215 0.001396026 54 8 -0.000836146 0.000636167 -0.000659307 55 1 -0.000435875 -0.000750325 0.000022673 56 8 -0.001560903 0.000438103 -0.001013231 57 1 -0.002595033 0.000641310 -0.001504142 58 6 0.001496758 -0.002486494 0.009907749 59 8 -0.000809558 -0.001030770 -0.006260559 60 8 -0.000945189 0.004420622 -0.005115065 61 6 0.000805023 -0.001322492 0.000567950 62 1 -0.000244661 0.000010248 -0.000727190 63 1 0.000329646 -0.000338319 -0.000840585 64 1 0.001729967 0.000989835 0.000052035 65 6 -0.000076817 0.000029308 0.000732724 66 6 0.001027679 -0.002365762 -0.003242287 67 6 0.000563799 0.001873063 0.002168289 68 6 -0.001663010 -0.000640750 0.001616815 69 6 0.000422053 -0.000344476 -0.001398226 70 1 0.000446518 -0.000297570 -0.000066217 71 1 0.000234608 -0.000228081 -0.001782066 72 1 -0.000182690 -0.000640169 0.000359312 73 1 0.001041558 -0.001120791 0.000506036 74 1 0.000665123 0.000865798 0.001882699 75 8 -0.002033284 0.002217514 0.000893069 76 8 0.000744239 0.000432906 0.000567333 77 1 -0.000991113 -0.001000966 -0.000518379 78 8 -0.000986105 -0.001874114 -0.000027547 79 1 0.000771609 0.001587568 -0.000898418 80 8 -0.000020799 0.001418507 -0.001218528 81 1 -0.000320068 -0.000472019 0.000602082 82 6 0.000911593 0.001671730 0.001082601 83 8 -0.000481262 -0.000718870 0.000222573 84 8 0.001220470 -0.000609750 -0.001377695 85 6 0.000505166 -0.000333351 -0.001516047 86 1 -0.000107389 0.000011409 0.000186398 87 1 -0.000096995 0.000119145 0.000556186 88 1 -0.000164343 0.000063801 0.000167006 89 6 -0.001149742 0.001582660 -0.000656658 90 1 0.000346201 -0.000518971 0.000048783 91 1 0.000080383 -0.000372175 0.000049563 92 1 0.000153820 -0.000314688 0.000015544 93 19 -0.000208105 -0.006640812 0.001345383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009907749 RMS 0.001778804 Leave Link 716 at Thu Oct 23 06:33:28 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 0.010787820 RMS 0.001546787 Search for a local minimum. Step number 8 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15468D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -5.72D-03 DEPred=-7.18D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 2.1213D-01 1.1080D+00 Trust test= 7.97D-01 RLast= 3.69D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00306 0.00326 0.00331 0.00378 Eigenvalues --- 0.00503 0.00539 0.00587 0.00610 0.00772 Eigenvalues --- 0.00796 0.00805 0.00840 0.01014 0.01054 Eigenvalues --- 0.01209 0.01239 0.01300 0.01321 0.01416 Eigenvalues --- 0.01429 0.01470 0.01505 0.01511 0.01525 Eigenvalues --- 0.01560 0.01579 0.01581 0.01588 0.01594 Eigenvalues --- 0.01622 0.01648 0.01666 0.01685 0.01699 Eigenvalues --- 0.01714 0.01796 0.02023 0.02048 0.02083 Eigenvalues --- 0.02195 0.02247 0.02311 0.02543 0.02755 Eigenvalues --- 0.02776 0.02834 0.03202 0.03226 0.03294 Eigenvalues --- 0.03384 0.03541 0.04025 0.04132 0.04222 Eigenvalues --- 0.04308 0.04356 0.04367 0.04544 0.04578 Eigenvalues --- 0.04588 0.04697 0.04719 0.04758 0.04804 Eigenvalues --- 0.04815 0.04852 0.04920 0.04953 0.04992 Eigenvalues --- 0.05076 0.05235 0.05250 0.05281 0.05414 Eigenvalues --- 0.05488 0.05652 0.05748 0.05842 0.06137 Eigenvalues --- 0.06163 0.06216 0.06286 0.06327 0.06350 Eigenvalues --- 0.06478 0.06512 0.06765 0.06832 0.06898 Eigenvalues --- 0.06926 0.07010 0.07071 0.07149 0.07158 Eigenvalues --- 0.07222 0.07344 0.07488 0.07610 0.07912 Eigenvalues --- 0.08108 0.08275 0.08466 0.08538 0.08967 Eigenvalues --- 0.09209 0.09535 0.09712 0.10308 0.10318 Eigenvalues --- 0.10321 0.10465 0.10747 0.10760 0.10774 Eigenvalues --- 0.10919 0.11055 0.11251 0.11574 0.11920 Eigenvalues --- 0.12244 0.12966 0.13011 0.13350 0.13880 Eigenvalues --- 0.13992 0.14345 0.14830 0.15172 0.15491 Eigenvalues --- 0.15644 0.15854 0.15977 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16057 0.16412 0.16537 Eigenvalues --- 0.16718 0.17084 0.17172 0.17432 0.17694 Eigenvalues --- 0.17851 0.18094 0.18429 0.18804 0.19696 Eigenvalues --- 0.19885 0.20343 0.20403 0.20694 0.21122 Eigenvalues --- 0.21618 0.22998 0.24440 0.24760 0.24783 Eigenvalues --- 0.24981 0.24994 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25026 0.25243 0.25493 0.25567 Eigenvalues --- 0.25619 0.25883 0.26199 0.26437 0.26556 Eigenvalues --- 0.26769 0.26919 0.27106 0.27929 0.28666 Eigenvalues --- 0.28970 0.29078 0.29312 0.29399 0.30166 Eigenvalues --- 0.30763 0.31443 0.31454 0.31472 0.31509 Eigenvalues --- 0.31572 0.31626 0.31687 0.31727 0.31779 Eigenvalues --- 0.31813 0.31883 0.31914 0.31928 0.31965 Eigenvalues --- 0.32011 0.32042 0.32112 0.33103 0.33847 Eigenvalues --- 0.34013 0.34033 0.34158 0.34160 0.34192 Eigenvalues --- 0.34223 0.34226 0.34238 0.34272 0.34346 Eigenvalues --- 0.34377 0.34466 0.34989 0.36751 0.39258 Eigenvalues --- 0.39929 0.40046 0.40487 0.40840 0.41034 Eigenvalues --- 0.41362 0.41372 0.41997 0.42478 0.42794 Eigenvalues --- 0.43110 0.43287 0.43623 0.43831 0.44199 Eigenvalues --- 0.44368 0.44505 0.44838 0.45126 0.45200 Eigenvalues --- 0.45579 0.45661 0.45921 0.48419 0.51049 Eigenvalues --- 0.52920 0.53704 0.54069 0.54757 0.55735 Eigenvalues --- 0.56455 0.57015 0.57449 0.57701 0.57799 Eigenvalues --- 0.57995 0.58121 0.59377 0.69950 0.94745 Eigenvalues --- 0.96768 0.97023 1.01016 RFO step: Lambda=-1.12411460D-02 EMin= 2.95350650D-03 Quartic linear search produced a step of 0.36957. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.13551729 RMS(Int)= 0.00253168 Iteration 2 RMS(Cart)= 0.00751024 RMS(Int)= 0.00015083 Iteration 3 RMS(Cart)= 0.00001686 RMS(Int)= 0.00015068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015068 ITry= 1 IFail=0 DXMaxC= 8.16D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53066 -0.00001 0.00104 0.00211 0.00308 2.53374 R2 2.59377 0.00068 0.00149 0.00410 0.00571 2.59948 R3 2.84741 0.00105 0.00260 0.00464 0.00730 2.85471 R4 2.89789 -0.00075 0.00213 0.00379 0.00598 2.90387 R5 2.06412 0.00065 0.00213 0.00817 0.01030 2.07442 R6 2.71283 -0.00146 -0.00242 -0.01045 -0.01299 2.69984 R7 2.66936 -0.00205 -0.00207 -0.01081 -0.01278 2.65658 R8 2.91544 0.00127 -0.00098 0.00345 0.00249 2.91793 R9 2.07058 0.00050 0.00188 0.00673 0.00861 2.07918 R10 2.69372 0.00236 -0.00023 0.00355 0.00331 2.69703 R11 2.84691 0.00070 -0.00055 0.00070 0.00011 2.84702 R12 2.06412 0.00082 0.00239 0.00906 0.01145 2.07557 R13 2.69156 -0.00129 -0.00187 -0.00803 -0.00991 2.68165 R14 2.04626 0.00049 0.00124 0.00489 0.00612 2.05239 R15 6.36973 -0.00268 -0.01163 -0.06433 -0.07598 6.29375 R16 2.69589 -0.00025 -0.00074 -0.00264 -0.00347 2.69242 R17 6.08581 -0.00243 -0.01523 -0.07281 -0.08821 5.99759 R18 1.84963 -0.00092 -0.00139 -0.00646 -0.00786 1.84177 R19 1.83680 -0.00116 -0.00164 -0.00695 -0.00859 1.82821 R20 2.58263 -0.00216 -0.00315 -0.00919 -0.01216 2.57047 R21 2.27609 0.00224 0.00033 0.00506 0.00539 2.28148 R22 2.72279 -0.00046 -0.00145 -0.00587 -0.00726 2.71553 R23 6.46213 0.00077 0.00588 0.03761 0.04345 6.50559 R24 2.06667 0.00008 0.00000 0.00060 0.00060 2.06727 R25 2.06460 -0.00016 -0.00009 -0.00028 -0.00037 2.06423 R26 2.06744 -0.00022 -0.00021 -0.00003 -0.00024 2.06719 R27 6.19770 0.00052 0.00619 0.03793 0.04410 6.24180 R28 2.88621 -0.00024 0.00476 0.00946 0.01398 2.90019 R29 2.07866 0.00019 0.00170 0.00526 0.00695 2.08562 R30 2.70703 -0.00104 -0.00081 -0.00393 -0.00501 2.70201 R31 2.88747 -0.00007 0.00223 0.00362 0.00585 2.89332 R32 2.89545 -0.00211 0.00305 0.00303 0.00632 2.90177 R33 2.06610 0.00051 0.00172 0.00728 0.00900 2.07509 R34 2.69871 -0.00227 -0.00133 -0.00825 -0.00950 2.68920 R35 2.69331 -0.01079 -0.00188 -0.02631 -0.02819 2.66513 R36 2.94788 0.00249 0.00042 0.00854 0.00919 2.95707 R37 2.07956 0.00065 0.00186 0.00704 0.00890 2.08846 R38 2.66557 0.00081 -0.00261 -0.00537 -0.00798 2.65759 R39 2.91198 0.00307 0.00196 0.01523 0.01710 2.92908 R40 2.07480 0.00091 0.00234 0.00924 0.01158 2.08638 R41 2.68216 -0.00192 -0.00154 -0.00834 -0.00988 2.67228 R42 2.06782 0.00046 0.00183 0.00659 0.00842 2.07624 R43 6.26242 -0.00159 -0.00971 -0.05538 -0.06493 6.19749 R44 2.71482 -0.00316 0.00253 -0.00162 0.00091 2.71573 R45 1.85431 -0.00001 -0.00271 -0.00834 -0.01104 1.84327 R46 1.83573 -0.00116 -0.00163 -0.00703 -0.00866 1.82708 R47 2.50759 0.00127 0.00110 0.00817 0.00927 2.51686 R48 2.30646 0.00140 0.00018 0.00193 0.00211 2.30856 R49 2.73273 0.00073 0.00088 0.00088 0.00176 2.73449 R50 2.93688 -0.00354 0.00283 -0.01468 -0.01189 2.92499 R51 2.06951 0.00035 0.00198 0.00706 0.00904 2.07855 R52 2.68372 -0.00170 0.00079 -0.00225 -0.00154 2.68218 R53 2.89791 -0.00233 -0.00099 -0.01100 -0.01199 2.88593 R54 2.89998 0.00306 -0.00063 0.01349 0.01291 2.91289 R55 2.07299 0.00047 0.00185 0.00693 0.00879 2.08178 R56 2.70224 -0.00173 -0.00051 -0.00144 -0.00200 2.70024 R57 2.65894 0.00223 0.00109 0.01078 0.01187 2.67081 R58 2.90111 0.00096 -0.00030 0.00702 0.00678 2.90790 R59 2.07188 0.00087 0.00270 0.00996 0.01266 2.08453 R60 2.66873 -0.00017 0.00150 0.00236 0.00386 2.67258 R61 2.95041 -0.00281 0.00150 -0.00426 -0.00272 2.94769 R62 2.06002 0.00099 0.00267 0.01057 0.01324 2.07326 R63 2.70276 -0.00061 -0.00288 -0.01104 -0.01392 2.68884 R64 2.05632 0.00066 0.00399 0.01206 0.01605 2.07238 R65 2.70430 0.00073 0.00184 0.00608 0.00792 2.71221 R66 1.84312 -0.00049 -0.00139 -0.00541 -0.00679 1.83633 R67 1.83788 -0.00136 -0.00173 -0.00722 -0.00895 1.82894 R68 2.55758 -0.00749 -0.00264 -0.01564 -0.01828 2.53930 R69 2.30011 0.00636 0.00103 0.01104 0.01207 2.31218 R70 2.74444 0.00020 -0.00076 -0.00523 -0.00598 2.73846 R71 2.06267 -0.00027 -0.00023 -0.00080 -0.00103 2.06164 R72 2.05458 0.00056 0.00051 0.00402 0.00453 2.05911 R73 2.05460 0.00181 0.00009 0.00587 0.00596 2.06056 R74 2.89363 0.00170 -0.00024 0.00702 0.00687 2.90051 R75 2.07857 0.00038 0.00178 0.00624 0.00802 2.08659 R76 2.69429 0.00069 0.00093 0.00219 0.00308 2.69737 R77 2.89139 0.00102 0.00203 0.00654 0.00857 2.89996 R78 2.90790 -0.00006 0.00218 0.00434 0.00643 2.91433 R79 2.06604 0.00074 0.00177 0.00760 0.00937 2.07541 R80 2.69048 -0.00182 -0.00260 -0.01108 -0.01372 2.67676 R81 2.66235 0.00012 -0.00008 -0.00036 -0.00044 2.66191 R82 2.90393 0.00070 0.00234 0.00971 0.01208 2.91601 R83 2.06789 0.00079 0.00205 0.00816 0.01021 2.07810 R84 2.66885 -0.00093 -0.00070 -0.00447 -0.00517 2.66368 R85 2.90612 0.00102 0.00314 0.01343 0.01661 2.92273 R86 2.07154 0.00046 0.00177 0.00649 0.00826 2.07980 R87 2.68428 -0.00002 -0.00131 -0.00508 -0.00639 2.67789 R88 2.07151 0.00091 0.00208 0.00845 0.01053 2.08204 R89 1.83579 -0.00121 -0.00160 -0.00719 -0.00880 1.82699 R90 1.83868 -0.00084 -0.00167 -0.00640 -0.00807 1.83061 R91 1.83585 -0.00040 -0.00173 -0.00600 -0.00774 1.82812 R92 2.51828 -0.00042 0.00099 0.00421 0.00520 2.52348 R93 2.30007 0.00040 0.00017 0.00107 0.00124 2.30131 R94 2.72586 0.00063 0.00035 -0.00076 -0.00041 2.72545 R95 2.06469 -0.00007 -0.00007 -0.00010 -0.00017 2.06452 R96 2.05845 -0.00006 -0.00001 0.00021 0.00019 2.05865 R97 2.06476 -0.00007 -0.00005 -0.00005 -0.00010 2.06467 R98 2.05651 0.00009 0.00028 0.00139 0.00167 2.05818 R99 2.06368 0.00001 0.00005 0.00035 0.00040 2.06408 R100 2.06627 -0.00027 -0.00009 -0.00059 -0.00069 2.06558 A1 2.16390 -0.00026 0.00031 0.00408 0.00421 2.16811 A2 2.25126 0.00060 -0.00041 -0.00015 -0.00068 2.25057 A3 1.86790 -0.00035 0.00007 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0.01775 -0.97898 D251 -3.09147 0.00067 0.00481 0.01815 0.02308 -3.06839 D252 -1.00410 -0.00117 0.01082 -0.00264 0.00815 -0.99596 D253 -3.09602 0.00058 0.00643 0.00101 0.00742 -3.08860 D254 1.09243 0.00057 0.00558 0.00717 0.01275 1.10518 D255 1.00791 -0.00037 0.00292 0.01690 0.01966 1.02757 D256 -1.07472 0.00039 0.00238 0.02366 0.02601 -1.04872 D257 -3.09914 0.00256 0.00071 0.03707 0.03769 -3.06145 D258 -3.08488 0.00043 0.00278 0.02951 0.03232 -3.05256 D259 0.04630 -0.00015 0.00607 -0.00051 0.00550 0.05180 D260 -1.00184 0.00088 0.00237 0.02861 0.03100 -0.97084 D261 2.12934 0.00030 0.00566 -0.00141 0.00418 2.13352 D262 1.04488 -0.00002 0.00280 0.01668 0.01957 1.06444 D263 -2.10712 -0.00060 0.00609 -0.01334 -0.00726 -2.11438 D264 2.92505 0.00102 0.01037 0.04262 0.05294 2.97799 D265 0.85956 0.00112 0.01323 0.05248 0.06569 0.92525 D266 -1.14871 0.00077 0.01048 0.04192 0.05237 -1.09634 D267 0.91576 0.00048 0.00866 0.03211 0.04078 0.95654 D268 -1.14973 0.00058 0.01152 0.04198 0.05352 -1.09620 D269 3.12519 0.00023 0.00876 0.03141 0.04020 -3.11779 D270 -1.23091 0.00056 0.00982 0.03682 0.04667 -1.18424 D271 2.98679 0.00066 0.01268 0.04669 0.05942 3.04621 D272 0.97852 0.00031 0.00992 0.03612 0.04610 1.02462 D273 -0.96154 -0.00045 -0.00997 -0.03740 -0.04732 -1.00886 D274 -3.04287 -0.00070 -0.01002 -0.03997 -0.04988 -3.09275 D275 1.12723 -0.00055 -0.00827 -0.03662 -0.04484 1.08239 D276 -2.85774 -0.00026 -0.00563 -0.02546 -0.03128 -2.88903 D277 -0.74862 -0.00069 -0.00519 -0.02754 -0.03276 -0.78138 D278 1.27616 -0.00058 -0.00453 -0.01968 -0.02399 1.25218 D279 -0.93385 -0.00015 0.00109 -0.00032 0.00098 -0.93288 D280 1.13663 -0.00007 0.00149 0.00242 0.00401 1.14064 D281 -3.10048 0.00006 0.00331 0.00721 0.01063 -3.08985 D282 1.12480 -0.00038 -0.00201 -0.01246 -0.01438 1.11042 D283 -3.08789 -0.00030 -0.00160 -0.00973 -0.01135 -3.09924 D284 -1.04182 -0.00018 0.00021 -0.00494 -0.00473 -1.04655 D285 -3.11792 -0.00002 0.00038 -0.00190 -0.00141 -3.11933 D286 -1.04743 0.00006 0.00078 0.00084 0.00163 -1.04580 D287 0.99864 0.00018 0.00260 0.00563 0.00825 1.00689 D288 -1.07641 0.00116 0.01036 0.05072 0.06116 -1.01526 D289 1.10242 0.00089 0.00958 0.04756 0.05707 1.15948 D290 -3.11008 0.00110 0.00998 0.05055 0.06053 -3.04955 D291 -1.11419 -0.00132 -0.00700 -0.02778 -0.03476 -1.14896 D292 0.97001 -0.00004 -0.00726 -0.02085 -0.02807 0.94194 D293 3.06220 -0.00021 -0.00660 -0.02141 -0.02804 3.03416 D294 3.09265 -0.00127 -0.00621 -0.02926 -0.03542 3.05723 D295 -1.10633 0.00000 -0.00647 -0.02233 -0.02872 -1.13505 D296 0.98586 -0.00017 -0.00581 -0.02289 -0.02870 0.95716 D297 1.06771 -0.00136 -0.00857 -0.03352 -0.04205 1.02565 D298 -3.13128 -0.00009 -0.00883 -0.02659 -0.03536 3.11655 D299 -1.03909 -0.00026 -0.00818 -0.02714 -0.03533 -1.07442 D300 0.71933 -0.00025 -0.00091 -0.00778 -0.00874 0.71059 D301 -1.43513 0.00004 0.00040 -0.00192 -0.00151 -1.43664 D302 2.79653 -0.00016 -0.00109 -0.00520 -0.00627 2.79025 D303 -3.12221 -0.00023 0.00187 -0.01323 -0.01121 -3.13342 D304 0.02967 0.00031 -0.00139 0.01627 0.01473 0.04440 D305 1.04207 0.00009 0.00033 0.00301 0.00333 1.04540 D306 3.12736 0.00006 0.00037 0.00258 0.00295 3.13031 D307 -1.06827 0.00001 0.00043 0.00190 0.00234 -1.06594 Item Value Threshold Converged? Maximum Force 0.010788 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.816041 0.001800 NO RMS Displacement 0.137056 0.001200 NO Predicted change in Energy=-7.904446D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:33:29 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.250511 0.928239 1.991626 2 6 0 -5.167085 -0.708367 0.194579 3 6 0 -6.329039 0.114023 -0.384103 4 6 0 -7.319314 0.495542 0.737529 5 6 0 -6.550516 1.207880 1.819797 6 1 0 -6.871220 -0.492869 -1.124566 7 1 0 -8.045856 1.185241 0.287175 8 1 0 -7.035048 1.981339 2.408484 9 1 0 -5.475425 -1.724332 0.473441 10 8 0 -4.583581 -0.082133 1.338487 11 8 0 -4.054568 -0.738249 -0.664313 12 8 0 -5.840605 1.315919 -0.978911 13 1 0 -5.586379 1.090454 -1.892382 14 8 0 -8.074598 -0.618647 1.186843 15 1 0 -7.536190 -1.120084 1.815037 16 6 0 -4.232221 1.638008 2.852650 17 8 0 -4.092986 2.984826 2.722511 18 8 0 -3.415508 1.045540 3.515639 19 6 0 -5.005916 3.860353 2.040626 20 1 0 -5.797896 4.176911 2.725674 21 1 0 -4.410492 4.733602 1.764719 22 1 0 -5.453061 3.388207 1.160977 23 6 0 -2.902456 -0.954777 -2.665515 24 6 0 -1.421610 -1.474897 -0.825992 25 6 0 -1.802600 -2.924417 -1.160125 26 6 0 -3.350951 -3.007058 -1.370898 27 6 0 -3.946946 -1.632501 -1.768255 28 1 0 -2.585518 -1.664373 -3.449155 29 1 0 -1.539754 -3.542772 -0.282662 30 1 0 -3.483014 -3.683800 -2.233186 31 1 0 -4.913942 -1.756191 -2.274966 32 1 0 -1.956088 -1.195230 0.091573 33 8 0 -1.779451 -0.573049 -1.867018 34 8 0 -0.050028 -1.304858 -0.545164 35 8 0 -1.185435 -3.383428 -2.337496 36 1 0 -0.228051 -3.408077 -2.152450 37 8 0 -4.060218 -3.454027 -0.232097 38 1 0 -3.846345 -4.385115 -0.083341 39 6 0 -3.410110 0.307265 -3.368178 40 8 0 -2.442049 0.924851 -4.042944 41 8 0 -4.563377 0.707851 -3.324473 42 6 0 1.489604 0.485900 -0.917157 43 6 0 3.290130 -0.847510 0.034615 44 6 0 3.313036 -1.447204 -1.385195 45 6 0 1.916547 -1.837787 -1.900121 46 6 0 0.836647 -0.770682 -1.542020 47 1 0 2.068534 1.013069 -1.689660 48 1 0 3.930429 -2.360807 -1.354242 49 1 0 2.015021 -1.900799 -2.990997 50 1 0 0.275941 -0.472271 -2.436005 51 1 0 3.083015 -1.630703 0.781141 52 8 0 2.297264 0.165838 0.205250 53 8 0 4.535956 -0.244198 0.319988 54 8 0 3.835279 -0.514943 -2.311648 55 1 0 4.772924 -0.418774 -2.075308 56 8 0 1.508199 -3.136590 -1.486679 57 1 0 1.397064 -3.119685 -0.525398 58 6 0 0.358082 1.442089 -0.546216 59 8 0 -0.186230 1.568539 0.675821 60 8 0 -0.154789 2.096295 -1.444028 61 6 0 0.137234 0.793258 1.856624 62 1 0 -0.744497 0.901812 2.489855 63 1 0 0.309954 -0.249515 1.591862 64 1 0 1.010533 1.228528 2.343315 65 6 0 6.869002 -0.517735 0.920783 66 6 0 6.817102 1.255578 2.509473 67 6 0 5.365680 0.931152 2.917508 68 6 0 5.072049 -0.564280 2.675475 69 6 0 5.421161 -0.933886 1.214784 70 1 0 7.525889 -1.115281 1.577015 71 1 0 4.701979 1.522113 2.269769 72 1 0 5.699904 -1.165795 3.350204 73 1 0 5.314985 -2.022073 1.078880 74 1 0 6.983857 2.341057 2.519826 75 8 0 7.088969 0.869690 1.173963 76 8 0 7.657141 0.593442 3.426059 77 1 0 8.551167 0.952294 3.344496 78 8 0 5.101528 1.348757 4.237614 79 1 0 5.740590 0.894609 4.806617 80 8 0 3.728797 -0.905796 2.970698 81 1 0 3.179423 -0.182731 2.637192 82 6 0 7.323462 -0.762262 -0.524434 83 8 0 8.620173 -0.477957 -0.669084 84 8 0 6.627098 -1.195299 -1.424762 85 6 0 9.176710 -0.654907 -1.987807 86 1 0 8.656995 -0.015996 -2.705607 87 1 0 10.221667 -0.362514 -1.891148 88 1 0 9.088618 -1.698687 -2.298424 89 6 0 -2.816494 2.074890 -4.837362 90 1 0 -1.878237 2.447550 -5.246048 91 1 0 -3.499155 1.768658 -5.633126 92 1 0 -3.302141 2.830292 -4.214232 93 19 0 -2.789192 2.155783 -0.353908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939612 0.0263794 0.0237180 Leave Link 202 at Thu Oct 23 06:33:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8941.3049438486 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:33:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 786 793 806 814 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:33:32 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:33:32 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.003517 -0.004244 0.003852 Rot= 1.000000 -0.000322 -0.000467 0.000710 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= -3495.80545055577 Leave Link 401 at Thu Oct 23 06:33:50 2014, MaxMem= 1048576000 cpu: 146.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.97197721717 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.97197721717 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 4.01D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.892 Goal= None Shift= 0.000 GapD= 0.892 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.99D-04 MaxDP=2.28D-02 OVMax= 2.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.98D-04 CP: 9.99D-01 E= -3496.04216745022 Delta-E= -0.070190233057 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04216745022 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 4.01D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: 0.335D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.331D-02 0.997D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.83D-02 DE=-7.02D-02 OVMax= 2.82D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 9.99D-01 1.02D+00 E= -3496.03832781307 Delta-E= 0.003839637153 Rises=F Damp=F DIIS: error= 2.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04216745022 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-03 BMatP= 2.15D-03 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.483D-01 0.697D+00 0.352D+00 Coeff-En: 0.000D+00 0.723D+00 0.277D+00 Coeff: -0.803D-02 0.719D+00 0.289D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=7.26D-05 MaxDP=1.17D-02 DE= 3.84D-03 OVMax= 2.08D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 9.99D-01 1.05D+00 4.68D-01 E= -3496.04412257128 Delta-E= -0.005794758214 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04412257128 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 2.15D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.227D-01 0.266D+00 0.700D-01 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-01 0.266D+00 0.699D-01 0.687D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.41D-03 DE=-5.79D-03 OVMax= 1.28D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 1.07D+00 3.98D-01 7.96D-01 E= -3496.04419662560 Delta-E= -0.000074054311 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04419662560 IErMin= 5 ErrMin= 7.82D-05 ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-02 0.621D-01-0.935D-02 0.427D+00 0.527D+00 Coeff: -0.669D-02 0.621D-01-0.935D-02 0.427D+00 0.527D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=5.05D-04 DE=-7.41D-05 OVMax= 6.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 9.99D-01 1.07D+00 4.03D-01 9.03D-01 6.67D-01 E= -3496.04421425489 Delta-E= -0.000017629292 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04421425489 IErMin= 6 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-07 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.683D-02-0.100D-01 0.143D+00 0.238D+00 0.623D+00 Coeff: -0.126D-02 0.683D-02-0.100D-01 0.143D+00 0.238D+00 0.623D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.21D-04 DE=-1.76D-05 OVMax= 2.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 9.99D-01 1.07D+00 4.04D-01 9.19D-01 6.88D-01 CP: 7.28D-01 E= -3496.04421477854 Delta-E= -0.000000523654 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04421477854 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 8.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-03-0.467D-02-0.492D-02 0.290D-01 0.747D-01 0.384D+00 Coeff-Com: 0.522D+00 Coeff: 0.141D-03-0.467D-02-0.492D-02 0.290D-01 0.747D-01 0.384D+00 Coeff: 0.522D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=9.79D-05 DE=-5.24D-07 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 9.99D-01 1.07D+00 4.05D-01 9.21D-01 6.96D-01 CP: 7.92D-01 6.48D-01 E= -3496.04421494302 Delta-E= -0.000000164480 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04421494302 IErMin= 8 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.384D-02-0.211D-02 0.322D-02 0.227D-01 0.181D+00 Coeff-Com: 0.337D+00 0.462D+00 Coeff: 0.227D-03-0.384D-02-0.211D-02 0.322D-02 0.227D-01 0.181D+00 Coeff: 0.337D+00 0.462D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.17D-05 DE=-1.64D-07 OVMax= 4.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 9.99D-01 1.07D+00 4.05D-01 9.21D-01 6.98D-01 CP: 8.04D-01 6.77D-01 5.81D-01 E= -3496.04421496931 Delta-E= -0.000000026288 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04421496931 IErMin= 9 ErrMin= 8.48D-07 ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-04-0.124D-02-0.347D-03-0.248D-02 0.617D-03 0.341D-01 Coeff-Com: 0.907D-01 0.232D+00 0.646D+00 Coeff: 0.921D-04-0.124D-02-0.347D-03-0.248D-02 0.617D-03 0.341D-01 Coeff: 0.907D-01 0.232D+00 0.646D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=8.14D-06 DE=-2.63D-08 OVMax= 1.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 9.99D-01 1.07D+00 4.05D-01 9.21D-01 6.99D-01 CP: 8.07D-01 6.89D-01 6.52D-01 8.24D-01 E= -3496.04421497095 Delta-E= -0.000000001641 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04421497095 IErMin=10 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.199D-03 0.487D-04-0.152D-02-0.209D-02-0.236D-02 Coeff-Com: 0.975D-02 0.682D-01 0.335D+00 0.593D+00 Coeff: 0.211D-04-0.199D-03 0.487D-04-0.152D-02-0.209D-02-0.236D-02 Coeff: 0.975D-02 0.682D-01 0.335D+00 0.593D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.75D-06 DE=-1.64D-09 OVMax= 3.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 9.99D-01 1.07D+00 4.05D-01 9.21D-01 6.99D-01 CP: 8.08D-01 6.92D-01 6.64D-01 8.77D-01 7.42D-01 E= -3496.04421497171 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 9.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.04421497171 IErMin=11 ErrMin= 9.81D-08 ErrMax= 9.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-06 0.569D-04 0.715D-04-0.491D-03-0.121D-02-0.576D-02 Coeff-Com: -0.650D-02 0.616D-02 0.952D-01 0.319D+00 0.593D+00 Coeff: -0.549D-06 0.569D-04 0.715D-04-0.491D-03-0.121D-02-0.576D-02 Coeff: -0.650D-02 0.616D-02 0.952D-01 0.319D+00 0.593D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=5.84D-07 DE=-7.60D-10 OVMax= 1.37D-06 SCF Done: E(RB3LYP) = -3496.04421497 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0075 KE= 3.469974511087D+03 PE=-2.605307409654D+04 EE= 1.014575042664D+04 Leave Link 502 at Thu Oct 23 06:38:47 2014, MaxMem= 1048576000 cpu: 2364.8 (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 06:38:48 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:38:48 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 06:40:05 2014, MaxMem= 1048576000 cpu: 617.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.55745645D+00 9.47860227D-01-1.44699463D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113362 -0.001347956 0.001768844 2 6 -0.003170198 -0.003661623 0.000568575 3 6 -0.002182319 -0.000532012 -0.000642818 4 6 -0.001451281 0.003488969 -0.003638665 5 6 0.001176575 0.000639076 0.000880247 6 1 0.001805645 0.000548297 0.001944109 7 1 0.001753751 -0.001493198 0.002088001 8 1 0.001058608 -0.001316536 -0.000663539 9 1 0.000243345 0.002771881 -0.000650592 10 8 0.000928008 0.005703525 0.001014581 11 8 0.000514712 0.004032736 -0.002136644 12 8 -0.000227158 0.000317449 0.005222498 13 1 0.000986746 0.000718834 -0.002241074 14 8 -0.000950183 -0.001143633 -0.002104252 15 1 0.000423638 -0.001248158 0.003318239 16 6 0.003331632 -0.000314268 0.001008004 17 8 0.000207688 0.000295907 -0.000516080 18 8 -0.002800175 -0.001803239 -0.001176930 19 6 -0.001670927 0.001350130 0.000966737 20 1 -0.000291223 0.000125624 -0.000434979 21 1 -0.000925258 0.000243388 -0.000287209 22 1 0.000632562 0.001343372 -0.000231448 23 6 -0.001619130 -0.004493682 -0.005864818 24 6 -0.001971314 -0.003248209 0.003199718 25 6 -0.007045294 0.001885044 0.002878517 26 6 0.000675611 -0.000332625 -0.004191001 27 6 0.001254628 -0.002374207 -0.001685864 28 1 0.000382106 0.001863040 0.002370921 29 1 -0.000585715 0.001080384 -0.001626617 30 1 -0.001315758 0.001226466 0.002488133 31 1 0.002917454 -0.000051568 0.000102227 32 1 0.003710642 0.000137643 -0.000688257 33 8 -0.004046439 0.003519328 -0.001206718 34 8 0.002914468 0.002375791 0.001070913 35 8 -0.003710778 0.001433562 -0.000650899 36 1 0.007983454 -0.002145272 -0.001229835 37 8 -0.000088918 0.003119126 -0.000211884 38 1 0.000450626 -0.003129800 0.000922458 39 6 0.001195919 0.004336092 0.000180854 40 8 -0.001616807 -0.006650172 0.001844627 41 8 0.001018470 -0.001197485 -0.002828698 42 6 0.001228295 0.001762470 -0.001370243 43 6 0.001890069 -0.004559364 0.000587835 44 6 0.002299967 -0.001618657 0.001181038 45 6 0.001594546 0.001770807 -0.005878122 46 6 0.000382110 0.002074885 -0.003118909 47 1 -0.000232643 -0.003467639 0.002298600 48 1 -0.001415443 0.002164055 0.000230260 49 1 -0.000657287 0.000320308 0.003367271 50 1 0.002491815 -0.001483899 0.005629468 51 1 0.000348949 0.002595671 -0.002645782 52 8 -0.000612235 -0.001786155 0.000389925 53 8 -0.000103596 0.001767580 -0.000940285 54 8 -0.002709766 -0.001859853 0.000112175 55 1 0.005026587 0.001212078 0.000903927 56 8 0.003289534 -0.002777362 -0.003018888 57 1 -0.002624996 0.000011475 0.003492242 58 6 -0.002235432 0.005089165 -0.006956655 59 8 -0.002032216 0.000115378 -0.001913682 60 8 -0.000757860 -0.000715376 0.004826625 61 6 0.001157680 -0.002857878 0.001873470 62 1 0.000903464 -0.000984908 0.001875797 63 1 -0.000512598 0.001918566 0.001396858 64 1 0.000001542 -0.000315675 0.000484420 65 6 0.001365644 -0.001329567 -0.001091965 66 6 -0.000815947 0.001936208 -0.000960665 67 6 0.001381153 0.000167544 -0.001900980 68 6 0.004060233 0.000276149 -0.000597107 69 6 -0.002658746 -0.001731614 -0.000104011 70 1 -0.001638616 0.000981074 -0.001872829 71 1 0.001941509 -0.001376236 0.001127055 72 1 -0.002001064 0.000980831 -0.001629504 73 1 0.001733985 0.002215684 0.000135820 74 1 -0.000473032 -0.002135210 0.000574128 75 8 -0.001653152 0.000802953 -0.001700057 76 8 -0.004392644 -0.001512285 0.003423795 77 1 0.003241417 0.001082761 -0.000719004 78 8 -0.002805999 0.000519225 -0.001979231 79 1 0.002809348 -0.000764914 0.002380693 80 8 0.000785432 -0.001414561 0.002621075 81 1 -0.003115148 0.002515050 -0.000038615 82 6 0.000902838 -0.002232547 -0.002458198 83 8 -0.002423874 0.000827836 0.004094538 84 8 -0.002264331 0.000960501 0.000686090 85 6 -0.000418826 0.000007186 0.000258998 86 1 0.000227308 -0.000036581 -0.000086596 87 1 -0.000031051 -0.000238062 -0.000900674 88 1 0.000160843 0.000100010 -0.000113162 89 6 0.000111692 0.000617930 0.000235953 90 1 -0.000887378 0.000365418 -0.000098599 91 1 0.000184835 0.000073006 0.000013125 92 1 0.000473148 -0.000047065 -0.000210162 93 19 0.000695888 -0.006058415 -0.000826641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007983454 RMS 0.002211500 Leave Link 716 at Thu Oct 23 06:40:05 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 0.007657673 RMS 0.001826142 Search for a local minimum. Step number 9 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18261D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.50D-03 DEPred=-7.90D-03 R= 4.43D-01 Trust test= 4.43D-01 RLast= 6.52D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00314 0.00326 0.00338 0.00382 Eigenvalues --- 0.00505 0.00536 0.00593 0.00599 0.00790 Eigenvalues --- 0.00794 0.00803 0.00857 0.00929 0.01074 Eigenvalues --- 0.01214 0.01279 0.01308 0.01367 0.01417 Eigenvalues --- 0.01456 0.01471 0.01505 0.01505 0.01558 Eigenvalues --- 0.01567 0.01574 0.01588 0.01594 0.01602 Eigenvalues --- 0.01641 0.01652 0.01673 0.01694 0.01704 Eigenvalues --- 0.01717 0.01785 0.01996 0.02055 0.02104 Eigenvalues --- 0.02247 0.02278 0.02341 0.02513 0.02755 Eigenvalues --- 0.02782 0.02932 0.03229 0.03242 0.03316 Eigenvalues --- 0.03395 0.03549 0.04025 0.04152 0.04256 Eigenvalues --- 0.04319 0.04351 0.04439 0.04510 0.04576 Eigenvalues --- 0.04658 0.04711 0.04754 0.04796 0.04820 Eigenvalues --- 0.04857 0.04867 0.04929 0.04971 0.05051 Eigenvalues --- 0.05154 0.05252 0.05321 0.05366 0.05433 Eigenvalues --- 0.05571 0.05701 0.05840 0.05853 0.06183 Eigenvalues --- 0.06200 0.06261 0.06329 0.06372 0.06394 Eigenvalues --- 0.06493 0.06543 0.06775 0.06804 0.06882 Eigenvalues --- 0.06911 0.07022 0.07044 0.07146 0.07190 Eigenvalues --- 0.07242 0.07393 0.07518 0.07660 0.07901 Eigenvalues --- 0.08087 0.08212 0.08479 0.08579 0.09009 Eigenvalues --- 0.09215 0.09632 0.09876 0.10345 0.10346 Eigenvalues --- 0.10365 0.10414 0.10748 0.10823 0.10832 Eigenvalues --- 0.10980 0.11023 0.11263 0.11524 0.11890 Eigenvalues --- 0.12576 0.12942 0.13044 0.13335 0.13859 Eigenvalues --- 0.13908 0.14564 0.14811 0.15086 0.15541 Eigenvalues --- 0.15764 0.15840 0.15968 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16028 0.16177 0.16368 0.16435 Eigenvalues --- 0.16878 0.16994 0.17074 0.17402 0.17642 Eigenvalues --- 0.17883 0.18157 0.18355 0.19099 0.19727 Eigenvalues --- 0.19884 0.20329 0.20663 0.20684 0.21232 Eigenvalues --- 0.22877 0.23389 0.24565 0.24716 0.24790 Eigenvalues --- 0.24988 0.24991 0.24998 0.25000 0.25000 Eigenvalues --- 0.25006 0.25162 0.25278 0.25515 0.25617 Eigenvalues --- 0.25666 0.25918 0.26196 0.26513 0.26605 Eigenvalues --- 0.26760 0.26924 0.27210 0.27963 0.28864 Eigenvalues --- 0.28965 0.29068 0.29379 0.30175 0.30636 Eigenvalues --- 0.31432 0.31449 0.31472 0.31494 0.31565 Eigenvalues --- 0.31597 0.31683 0.31724 0.31779 0.31813 Eigenvalues --- 0.31882 0.31914 0.31928 0.31963 0.32009 Eigenvalues --- 0.32042 0.32111 0.32494 0.33287 0.33976 Eigenvalues --- 0.34016 0.34074 0.34102 0.34165 0.34195 Eigenvalues --- 0.34223 0.34226 0.34238 0.34275 0.34372 Eigenvalues --- 0.34464 0.34524 0.35006 0.37390 0.39181 Eigenvalues --- 0.39933 0.40174 0.40479 0.40971 0.41233 Eigenvalues --- 0.41275 0.41962 0.42142 0.42482 0.43077 Eigenvalues --- 0.43131 0.43533 0.43783 0.44072 0.44237 Eigenvalues --- 0.44448 0.44699 0.44856 0.45167 0.45335 Eigenvalues --- 0.45621 0.45758 0.45925 0.48414 0.52091 Eigenvalues --- 0.52986 0.53853 0.54361 0.54648 0.55784 Eigenvalues --- 0.56272 0.56713 0.57222 0.57540 0.57712 Eigenvalues --- 0.57914 0.58035 0.58125 0.69303 0.94760 Eigenvalues --- 0.96785 0.97184 1.01032 RFO step: Lambda=-7.04111948D-03 EMin= 3.07520260D-03 Quartic linear search produced a step of -0.27803. Iteration 1 RMS(Cart)= 0.10631175 RMS(Int)= 0.00145963 Iteration 2 RMS(Cart)= 0.00405351 RMS(Int)= 0.00007631 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00007629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007629 ITry= 1 IFail=0 DXMaxC= 5.77D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53374 -0.00248 -0.00086 -0.00161 -0.00246 2.53128 R2 2.59948 -0.00150 -0.00159 -0.00031 -0.00180 2.59768 R3 2.85471 -0.00186 -0.00203 -0.00068 -0.00270 2.85201 R4 2.90387 -0.00074 -0.00166 -0.00476 -0.00645 2.89742 R5 2.07442 -0.00280 -0.00286 -0.00364 -0.00651 2.06791 R6 2.69984 0.00244 0.00361 -0.00272 0.00088 2.70073 R7 2.65658 0.00441 0.00355 -0.00077 0.00291 2.65949 R8 2.91793 -0.00088 -0.00069 -0.00101 -0.00166 2.91627 R9 2.07918 -0.00250 -0.00239 -0.00352 -0.00591 2.07327 R10 2.69703 -0.00011 -0.00092 0.00476 0.00384 2.70087 R11 2.84702 -0.00055 -0.00003 0.00099 0.00100 2.84802 R12 2.07557 -0.00295 -0.00318 -0.00343 -0.00662 2.06896 R13 2.68165 0.00254 0.00275 0.00124 0.00400 2.68565 R14 2.05239 -0.00177 -0.00170 -0.00204 -0.00375 2.04864 R15 6.29375 -0.00117 0.02112 -0.08190 -0.06086 6.23289 R16 2.69242 0.00482 0.00096 0.00625 0.00738 2.69980 R17 5.99759 -0.00208 0.02453 -0.09774 -0.07313 5.92446 R18 1.84177 0.00219 0.00218 0.00127 0.00346 1.84523 R19 1.82821 0.00304 0.00239 0.00181 0.00420 1.83240 R20 2.57047 0.00199 0.00338 -0.00445 -0.00101 2.56947 R21 2.28148 -0.00166 -0.00150 0.00115 -0.00035 2.28113 R22 2.71553 0.00244 0.00202 0.00394 0.00603 2.72156 R23 6.50559 0.00091 -0.01208 0.03948 0.02733 6.53291 R24 2.06727 -0.00003 -0.00017 0.00010 -0.00007 2.06720 R25 2.06423 -0.00024 0.00010 -0.00097 -0.00086 2.06337 R26 2.06719 -0.00010 0.00007 -0.00025 -0.00016 2.06704 R27 6.24180 0.00117 -0.01226 0.04456 0.03224 6.27405 R28 2.90019 -0.00141 -0.00389 -0.00506 -0.00876 2.89143 R29 2.08562 -0.00277 -0.00193 -0.00499 -0.00692 2.07870 R30 2.70201 0.00190 0.00139 0.00116 0.00245 2.70446 R31 2.89332 -0.00184 -0.00163 -0.00340 -0.00503 2.88829 R32 2.90177 -0.00048 -0.00176 -0.00422 -0.00598 2.89579 R33 2.07509 -0.00235 -0.00250 -0.00354 -0.00604 2.06905 R34 2.68920 0.00389 0.00264 0.00209 0.00467 2.69387 R35 2.66513 0.00423 0.00784 -0.00752 0.00032 2.66545 R36 2.95707 -0.00055 -0.00255 0.00664 0.00406 2.96113 R37 2.08846 -0.00203 -0.00248 -0.00204 -0.00451 2.08395 R38 2.65759 0.00368 0.00222 0.00455 0.00677 2.66437 R39 2.92908 -0.00188 -0.00475 0.00360 -0.00113 2.92795 R40 2.08638 -0.00254 -0.00322 -0.00245 -0.00567 2.08071 R41 2.67228 0.00040 0.00275 -0.00342 -0.00068 2.67161 R42 2.07624 -0.00261 -0.00234 -0.00392 -0.00626 2.06998 R43 6.19749 -0.00099 0.01805 -0.04445 -0.02654 6.17096 R44 2.71573 -0.00133 -0.00025 -0.00204 -0.00229 2.71344 R45 1.84327 0.00766 0.00307 0.00678 0.00985 1.85312 R46 1.82708 0.00326 0.00241 0.00206 0.00447 1.83155 R47 2.51686 -0.00479 -0.00258 -0.00390 -0.00648 2.51038 R48 2.30856 -0.00146 -0.00059 0.00032 -0.00027 2.30830 R49 2.73449 0.00086 -0.00049 0.00426 0.00377 2.73827 R50 2.92499 -0.00142 0.00330 -0.01217 -0.00884 2.91616 R51 2.07855 -0.00340 -0.00251 -0.00571 -0.00822 2.07033 R52 2.68218 -0.00162 0.00043 -0.00619 -0.00576 2.67642 R53 2.88593 0.00437 0.00333 0.00065 0.00399 2.88991 R54 2.91289 -0.00244 -0.00359 0.00335 -0.00026 2.91263 R55 2.08178 -0.00370 -0.00244 -0.00605 -0.00849 2.07329 R56 2.70024 -0.00136 0.00056 -0.00524 -0.00472 2.69553 R57 2.67081 -0.00478 -0.00330 -0.00182 -0.00512 2.66569 R58 2.90790 0.00025 -0.00189 0.00398 0.00209 2.90999 R59 2.08453 -0.00258 -0.00352 -0.00246 -0.00598 2.07856 R60 2.67258 -0.00024 -0.00107 0.00001 -0.00106 2.67152 R61 2.94769 0.00279 0.00076 0.00061 0.00139 2.94909 R62 2.07326 -0.00343 -0.00368 -0.00404 -0.00772 2.06554 R63 2.68884 0.00247 0.00387 -0.00072 0.00315 2.69200 R64 2.07238 -0.00627 -0.00446 -0.01023 -0.01470 2.05768 R65 2.71221 -0.00459 -0.00220 -0.00429 -0.00649 2.70573 R66 1.83633 0.00519 0.00189 0.00541 0.00730 1.84363 R67 1.82894 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D232 0.31449 0.00174 -0.00836 0.02810 0.01976 0.33425 D233 2.35662 -0.00140 -0.00364 0.00911 0.00547 2.36209 D234 -1.81576 -0.00034 -0.01047 0.02333 0.01290 -1.80286 D235 1.15507 0.00073 -0.02043 0.06957 0.04915 1.20422 D236 -1.06675 0.00193 -0.02130 0.07605 0.05475 -1.01199 D237 -3.12753 0.00102 -0.02090 0.07419 0.05328 -3.07425 D238 2.69751 -0.00480 -0.02905 -0.04973 -0.07875 2.61876 D239 -1.49676 -0.00420 -0.03058 -0.04203 -0.07268 -1.56944 D240 0.59845 -0.00117 -0.02750 -0.03130 -0.05876 0.53969 D241 -0.05530 0.00138 -0.03246 0.05408 0.02162 -0.03368 D242 3.00886 0.00139 -0.02396 0.07908 0.05513 3.06400 D243 -2.76087 -0.00058 -0.00976 0.00494 -0.00483 -2.76570 D244 -0.67520 -0.00005 -0.01056 0.00763 -0.00293 -0.67814 D245 1.46685 -0.00054 -0.01009 0.00187 -0.00820 1.45864 D246 -3.07573 0.00251 -0.00300 0.03594 0.03287 -3.04286 D247 1.11482 -0.00004 -0.00280 0.03147 0.02866 1.14348 D248 -0.97459 -0.00056 -0.00428 0.02674 0.02250 -0.95209 D249 1.11366 0.00222 -0.00514 0.03286 0.02766 1.14132 D250 -0.97898 -0.00033 -0.00493 0.02839 0.02345 -0.95553 D251 -3.06839 -0.00085 -0.00642 0.02365 0.01729 -3.05110 D252 -0.99596 0.00234 -0.00227 0.03215 0.02983 -0.96612 D253 -3.08860 -0.00022 -0.00206 0.02768 0.02563 -3.06297 D254 1.10518 -0.00074 -0.00355 0.02295 0.01947 1.12465 D255 1.02757 0.00066 -0.00547 0.00452 -0.00098 1.02659 D256 -1.04872 -0.00027 -0.00723 0.00292 -0.00433 -1.05305 D257 -3.06145 -0.00282 -0.01048 0.00573 -0.00476 -3.06621 D258 -3.05256 -0.00023 -0.00899 0.02352 0.01451 -3.03805 D259 0.05180 0.00064 -0.00153 0.02951 0.02796 0.07977 D260 -0.97084 -0.00080 -0.00862 0.02020 0.01157 -0.95927 D261 2.13352 0.00007 -0.00116 0.02619 0.02503 2.15856 D262 1.06444 0.00047 -0.00544 0.01983 0.01440 1.07884 D263 -2.11438 0.00135 0.00202 0.02581 0.02785 -2.08653 D264 2.97799 0.00017 -0.01472 0.03701 0.02227 3.00026 D265 0.92525 0.00023 -0.01826 0.04471 0.02645 0.95170 D266 -1.09634 0.00025 -0.01456 0.03774 0.02317 -1.07317 D267 0.95654 0.00049 -0.01134 0.03030 0.01895 0.97548 D268 -1.09620 0.00055 -0.01488 0.03799 0.02312 -1.07308 D269 -3.11779 0.00057 -0.01118 0.03103 0.01985 -3.09794 D270 -1.18424 -0.00078 -0.01298 0.02674 0.01373 -1.17050 D271 3.04621 -0.00072 -0.01652 0.03444 0.01791 3.06412 D272 1.02462 -0.00069 -0.01282 0.02747 0.01464 1.03926 D273 -1.00886 -0.00027 0.01316 -0.03356 -0.02040 -1.02926 D274 -3.09275 -0.00022 0.01387 -0.03410 -0.02020 -3.11295 D275 1.08239 -0.00180 0.01247 -0.04132 -0.02893 1.05346 D276 -2.88903 -0.00016 0.00870 -0.02265 -0.01398 -2.90301 D277 -0.78138 -0.00112 0.00911 -0.03108 -0.02197 -0.80335 D278 1.25218 0.00052 0.00667 -0.01400 -0.00730 1.24487 D279 -0.93288 0.00100 -0.00027 0.00542 0.00514 -0.92774 D280 1.14064 0.00010 -0.00112 0.00165 0.00052 1.14116 D281 -3.08985 -0.00120 -0.00296 -0.00637 -0.00932 -3.09916 D282 1.11042 0.00096 0.00400 -0.00326 0.00073 1.11115 D283 -3.09924 0.00006 0.00316 -0.00702 -0.00389 -3.10313 D284 -1.04655 -0.00123 0.00131 -0.01505 -0.01373 -1.06027 D285 -3.11933 0.00093 0.00039 0.00429 0.00467 -3.11465 D286 -1.04580 0.00002 -0.00045 0.00052 0.00005 -1.04575 D287 1.00689 -0.00127 -0.00229 -0.00750 -0.00978 0.99711 D288 -1.01526 0.00013 -0.01700 0.04759 0.03060 -0.98466 D289 1.15948 0.00098 -0.01587 0.04752 0.03164 1.19113 D290 -3.04955 0.00056 -0.01683 0.04850 0.03167 -3.01788 D291 -1.14896 0.00203 0.00967 -0.02788 -0.01826 -1.16722 D292 0.94194 -0.00117 0.00780 -0.03284 -0.02510 0.91684 D293 3.03416 -0.00108 0.00780 -0.03799 -0.03023 3.00392 D294 3.05723 0.00198 0.00985 -0.02626 -0.01641 3.04082 D295 -1.13505 -0.00123 0.00799 -0.03121 -0.02325 -1.15831 D296 0.95716 -0.00113 0.00798 -0.03636 -0.02838 0.92878 D297 1.02565 0.00161 0.01169 -0.02650 -0.01480 1.01086 D298 3.11655 -0.00159 0.00983 -0.03146 -0.02164 3.09491 D299 -1.07442 -0.00150 0.00982 -0.03661 -0.02677 -1.10119 D300 0.71059 -0.00036 0.00243 -0.01478 -0.01240 0.69819 D301 -1.43664 -0.00049 0.00042 -0.02160 -0.02114 -1.45777 D302 2.79025 -0.00073 0.00174 -0.02099 -0.01924 2.77101 D303 -3.13342 0.00041 0.00312 0.00476 0.00785 -3.12556 D304 0.04440 -0.00032 -0.00410 -0.00108 -0.00515 0.03925 D305 1.04540 -0.00009 -0.00093 0.00153 0.00061 1.04601 D306 3.13031 0.00003 -0.00082 0.00252 0.00170 3.13201 D307 -1.06594 0.00014 -0.00065 0.00334 0.00269 -1.06325 Item Value Threshold Converged? Maximum Force 0.007658 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.576877 0.001800 NO RMS Displacement 0.106196 0.001200 NO Predicted change in Energy=-5.198770D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:40:06 2014, MaxMem= 1048576000 cpu: 2.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.226341 0.936887 1.994122 2 6 0 -5.163208 -0.659496 0.160694 3 6 0 -6.307070 0.199125 -0.391759 4 6 0 -7.299575 0.543474 0.738684 5 6 0 -6.525563 1.223420 1.838661 6 1 0 -6.845575 -0.366597 -1.162250 7 1 0 -8.024912 1.245326 0.314447 8 1 0 -7.000961 1.982337 2.449647 9 1 0 -5.489558 -1.670028 0.424884 10 8 0 -4.567557 -0.058598 1.312488 11 8 0 -4.055694 -0.697621 -0.706816 12 8 0 -5.785699 1.422617 -0.915178 13 1 0 -5.523609 1.252654 -1.840320 14 8 0 -8.050457 -0.588432 1.156687 15 1 0 -7.526143 -1.090952 1.799198 16 6 0 -4.196923 1.624196 2.857626 17 8 0 -4.051616 2.970807 2.737968 18 8 0 -3.397104 1.005313 3.516728 19 6 0 -4.965936 3.862650 2.072554 20 1 0 -5.755064 4.172458 2.763891 21 1 0 -4.370984 4.738855 1.807006 22 1 0 -5.418051 3.407115 1.186811 23 6 0 -2.878683 -0.979795 -2.692811 24 6 0 -1.414383 -1.470491 -0.830588 25 6 0 -1.808226 -2.914453 -1.159317 26 6 0 -3.360808 -2.985717 -1.358786 27 6 0 -3.941030 -1.616740 -1.794558 28 1 0 -2.541018 -1.718923 -3.434209 29 1 0 -1.544826 -3.532013 -0.284469 30 1 0 -3.513091 -3.688712 -2.192424 31 1 0 -4.898179 -1.743915 -2.311821 32 1 0 -1.942202 -1.183472 0.084737 33 8 0 -1.772943 -0.574413 -1.879694 34 8 0 -0.041295 -1.320762 -0.544751 35 8 0 -1.183257 -3.376452 -2.335689 36 1 0 -0.217145 -3.402094 -2.169544 37 8 0 -4.063456 -3.381929 -0.197752 38 1 0 -3.862271 -4.311983 -0.013632 39 6 0 -3.357956 0.248859 -3.465314 40 8 0 -2.374506 0.771065 -4.189795 41 8 0 -4.509568 0.655784 -3.481351 42 6 0 1.465403 0.491793 -0.815133 43 6 0 3.264441 -0.865446 0.085360 44 6 0 3.315837 -1.397058 -1.360441 45 6 0 1.931101 -1.772325 -1.919886 46 6 0 0.839622 -0.733183 -1.514551 47 1 0 2.061585 1.052735 -1.543273 48 1 0 3.939507 -2.303063 -1.365679 49 1 0 2.045696 -1.776107 -3.006891 50 1 0 0.282784 -0.394964 -2.387013 51 1 0 3.082788 -1.680633 0.796822 52 8 0 2.243978 0.107002 0.303642 53 8 0 4.477169 -0.216221 0.397861 54 8 0 3.848808 -0.418093 -2.230005 55 1 0 4.785241 -0.329471 -1.971069 56 8 0 1.519263 -3.094899 -1.587453 57 1 0 1.344941 -3.122426 -0.633172 58 6 0 0.320560 1.419509 -0.406033 59 8 0 -0.236956 1.440297 0.812946 60 8 0 -0.158088 2.166700 -1.249445 61 6 0 0.106129 0.579045 1.935010 62 1 0 -0.773965 0.608754 2.578782 63 1 0 0.306580 -0.431897 1.588683 64 1 0 0.970856 0.998260 2.453001 65 6 0 6.815565 -0.490043 0.904785 66 6 0 6.854509 1.243573 2.533686 67 6 0 5.418129 0.940367 2.986635 68 6 0 5.088947 -0.544467 2.737255 69 6 0 5.385897 -0.907703 1.261658 70 1 0 7.500209 -1.106474 1.507216 71 1 0 4.746975 1.547429 2.367253 72 1 0 5.726664 -1.163562 3.380647 73 1 0 5.286198 -1.993046 1.120046 74 1 0 7.047174 2.321409 2.573390 75 8 0 7.057366 0.890445 1.176919 76 8 0 7.703010 0.534580 3.408545 77 1 0 8.607882 0.864179 3.298602 78 8 0 5.207781 1.346570 4.320070 79 1 0 5.877432 0.895833 4.860567 80 8 0 3.750418 -0.860850 3.089828 81 1 0 3.191928 -0.120441 2.804564 82 6 0 7.188340 -0.701566 -0.566663 83 8 0 8.479186 -0.434708 -0.760699 84 8 0 6.435178 -1.083892 -1.444256 85 6 0 8.962307 -0.574295 -2.114572 86 1 0 8.418508 0.100170 -2.779771 87 1 0 10.017165 -0.307525 -2.068830 88 1 0 8.833894 -1.603826 -2.456372 89 6 0 -2.720458 1.861486 -5.079167 90 1 0 -1.777916 2.167854 -5.528985 91 1 0 -3.421730 1.508627 -5.838261 92 1 0 -3.173525 2.682894 -4.519502 93 19 0 -2.769225 2.140645 -0.363263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0928803 0.0267364 0.0238595 Leave Link 202 at Thu Oct 23 06:40:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8954.1371327689 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:40:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 797 799 799 814 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:40:09 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:40:09 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.001940 0.006728 0.008981 Rot= 1.000000 -0.000799 0.000544 -0.000213 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.80933545916 Leave Link 401 at Thu Oct 23 06:40:27 2014, MaxMem= 1048576000 cpu: 147.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99918762932 DIIS: error= 2.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99918762932 IErMin= 1 ErrMin= 2.41D-03 ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.893 Goal= None Shift= 0.000 GapD= 0.893 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.23D-04 MaxDP=2.53D-02 OVMax= 2.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -3496.04628382228 Delta-E= -0.047096192968 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04628382228 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-04 BMatP= 2.63D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.224D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.102D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=8.43D-05 MaxDP=1.07D-02 DE=-4.71D-02 OVMax= 1.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.34D-05 CP: 9.99D-01 1.04D+00 E= -3496.04514833586 Delta-E= 0.001135486424 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04628382228 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 9.63D-04 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: -0.463D-01 0.679D+00 0.367D+00 Coeff-En: 0.000D+00 0.680D+00 0.320D+00 Coeff: -0.111D-01 0.680D+00 0.331D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=6.80D-03 DE= 1.14D-03 OVMax= 9.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 9.99D-01 1.06D+00 4.45D-01 E= -3496.04729084883 Delta-E= -0.002142512965 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04729084883 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 9.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.216D-01 0.249D+00 0.151D+00 0.622D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.249D+00 0.151D+00 0.622D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.07D-03 DE=-2.14D-03 OVMax= 1.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.84D-06 CP: 9.99D-01 1.07D+00 4.36D-01 7.23D-01 E= -3496.04731502214 Delta-E= -0.000024173312 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04731502214 IErMin= 5 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.616D-01 0.430D-01 0.394D+00 0.508D+00 Coeff: -0.670D-02 0.616D-01 0.430D-01 0.394D+00 0.508D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=5.03D-04 DE=-2.42D-05 OVMax= 8.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 9.99D-01 1.07D+00 4.43D-01 8.25D-01 6.52D-01 E= -3496.04732830490 Delta-E= -0.000013282766 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04732830490 IErMin= 6 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.534D-02 0.626D-02 0.121D+00 0.222D+00 0.646D+00 Coeff: -0.112D-02 0.534D-02 0.626D-02 0.121D+00 0.222D+00 0.646D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.02D-04 DE=-1.33D-05 OVMax= 1.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-07 CP: 9.99D-01 1.07D+00 4.46D-01 8.40D-01 6.80D-01 CP: 7.63D-01 E= -3496.04732868253 Delta-E= -0.000000377629 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04732868253 IErMin= 7 ErrMin= 7.69D-06 ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.600D-02-0.240D-02 0.172D-01 0.623D-01 0.378D+00 Coeff-Com: 0.550D+00 Coeff: 0.275D-03-0.600D-02-0.240D-02 0.172D-01 0.623D-01 0.378D+00 Coeff: 0.550D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=4.95D-05 DE=-3.78D-07 OVMax= 1.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 9.99D-01 1.07D+00 4.46D-01 8.41D-01 6.93D-01 CP: 8.37D-01 6.23D-01 E= -3496.04732879238 Delta-E= -0.000000109843 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04732879238 IErMin= 8 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.429D-02-0.205D-02-0.370D-03 0.190D-01 0.179D+00 Coeff-Com: 0.347D+00 0.461D+00 Coeff: 0.271D-03-0.429D-02-0.205D-02-0.370D-03 0.190D-01 0.179D+00 Coeff: 0.347D+00 0.461D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.80D-05 DE=-1.10D-07 OVMax= 4.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.99D-01 1.07D+00 4.46D-01 8.42D-01 6.95D-01 CP: 8.43D-01 6.86D-01 6.31D-01 E= -3496.04732880861 Delta-E= -0.000000016238 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04732880861 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-04-0.122D-02-0.650D-03-0.341D-02-0.126D-02 0.272D-01 Coeff-Com: 0.884D-01 0.261D+00 0.630D+00 Coeff: 0.968D-04-0.122D-02-0.650D-03-0.341D-02-0.126D-02 0.272D-01 Coeff: 0.884D-01 0.261D+00 0.630D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=6.20D-06 DE=-1.62D-08 OVMax= 8.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 9.99D-01 1.07D+00 4.46D-01 8.42D-01 6.96D-01 CP: 8.49D-01 6.96D-01 7.08D-01 8.01D-01 E= -3496.04732881068 Delta-E= -0.000000002061 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04732881068 IErMin=10 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.185D-03-0.123D-03-0.181D-02-0.276D-02-0.485D-02 Coeff-Com: 0.963D-02 0.924D-01 0.350D+00 0.558D+00 Coeff: 0.232D-04-0.185D-03-0.123D-03-0.181D-02-0.276D-02-0.485D-02 Coeff: 0.963D-02 0.924D-01 0.350D+00 0.558D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.54D-06 DE=-2.06D-09 OVMax= 3.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 9.99D-01 1.07D+00 4.46D-01 8.42D-01 6.96D-01 CP: 8.50D-01 7.01D-01 7.27D-01 8.49D-01 7.31D-01 E= -3496.04732881067 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04732881068 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-06 0.765D-04 0.247D-04-0.597D-03-0.151D-02-0.716D-02 Coeff-Com: -0.760D-02 0.179D-01 0.121D+00 0.349D+00 0.528D+00 Coeff: -0.573D-06 0.765D-04 0.247D-04-0.597D-03-0.151D-02-0.716D-02 Coeff: -0.760D-02 0.179D-01 0.121D+00 0.349D+00 0.528D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=1.20D-06 DE= 5.46D-12 OVMax= 1.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 9.99D-01 1.07D+00 4.46D-01 8.42D-01 6.96D-01 CP: 8.50D-01 7.02D-01 7.31D-01 8.67D-01 7.92D-01 CP: 6.35D-01 E= -3496.04732881086 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.04732881086 IErMin=12 ErrMin= 7.68D-08 ErrMax= 7.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-05 0.685D-04 0.291D-04-0.151D-03-0.600D-03-0.384D-02 Coeff-Com: -0.594D-02-0.430D-03 0.314D-01 0.148D+00 0.325D+00 0.506D+00 Coeff: -0.302D-05 0.685D-04 0.291D-04-0.151D-03-0.600D-03-0.384D-02 Coeff: -0.594D-02-0.430D-03 0.314D-01 0.148D+00 0.325D+00 0.506D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=3.76D-07 DE=-1.89D-10 OVMax= 7.27D-07 SCF Done: E(RB3LYP) = -3496.04732881 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470073190826D+03 PE=-2.607906468844D+04 EE= 1.015880703603D+04 Leave Link 502 at Thu Oct 23 06:45:45 2014, MaxMem= 1048576000 cpu: 2530.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:45:46 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:45:46 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 06:47:04 2014, MaxMem= 1048576000 cpu: 621.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42880543D+00 8.20961540D-01-1.52603339D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582402 -0.001892392 0.001075041 2 6 -0.001728278 -0.002846268 0.000427944 3 6 -0.000525742 -0.002036883 0.000232455 4 6 0.000197557 0.002515129 -0.000428387 5 6 0.000511042 -0.000187907 0.000432904 6 1 0.001051544 0.000696580 -0.000019472 7 1 -0.000083949 -0.000420703 0.001104730 8 1 0.000177421 -0.000276899 -0.000231287 9 1 -0.000403391 0.001081464 -0.000487203 10 8 0.002160156 0.004630719 0.000012089 11 8 0.000077673 0.004513241 -0.003660920 12 8 0.001847660 0.001253603 -0.002596562 13 1 -0.001207801 -0.001682871 -0.000882334 14 8 0.000240053 -0.001387121 -0.002292909 15 1 -0.000223971 0.000470629 0.001619291 16 6 -0.000268576 -0.000870913 0.001166108 17 8 0.001546143 0.000550503 0.000545028 18 8 -0.001289066 0.001109255 -0.001033291 19 6 -0.001467562 0.000209909 0.000952894 20 1 -0.000031786 -0.000281972 -0.000007068 21 1 -0.000176110 0.000040511 -0.000069434 22 1 0.000822778 0.001018762 -0.000085627 23 6 -0.000874920 -0.001798732 -0.001827938 24 6 -0.004164922 -0.002922467 0.001699466 25 6 -0.003149958 0.000757300 0.001055449 26 6 0.002248793 -0.000464562 -0.003089544 27 6 0.001430181 -0.003031166 0.001186656 28 1 0.000083755 0.000684891 0.000763189 29 1 -0.000781821 0.000107919 -0.000217281 30 1 -0.000947475 0.000315336 0.000856137 31 1 0.000778772 0.000105551 -0.000229463 32 1 0.001523165 0.001257374 0.000598990 33 8 -0.001162000 0.003749509 0.000734768 34 8 0.001286312 -0.000131233 -0.001751380 35 8 -0.004593399 0.000025699 -0.000324763 36 1 0.003132036 0.000013851 -0.001197342 37 8 0.000504895 0.000230912 0.000731787 38 1 0.000161944 -0.000913822 0.000258767 39 6 -0.002600094 -0.001698017 -0.004167652 40 8 0.000522385 -0.000475298 0.000729796 41 8 0.000433501 0.001892180 0.004745332 42 6 0.000410381 0.000564852 -0.002074964 43 6 0.001690428 0.001765472 0.000627856 44 6 0.001629520 -0.000944836 -0.000471788 45 6 0.000088079 0.002673191 -0.002668355 46 6 0.002470073 0.001727644 0.000119474 47 1 0.000656232 -0.000735752 0.000646960 48 1 -0.000551860 0.000390141 0.000831867 49 1 -0.000425855 0.000617527 0.000940157 50 1 -0.000342145 -0.001105932 0.001153244 51 1 0.000287980 0.000585149 -0.000118295 52 8 -0.001922205 -0.001618405 -0.000877256 53 8 0.000835800 -0.000698766 0.001504355 54 8 -0.004627268 -0.000821351 -0.000071883 55 1 0.001391060 -0.000015854 0.000262841 56 8 0.003375350 -0.003102831 0.000123171 57 1 -0.000906759 0.000858197 0.001580340 58 6 0.004635360 0.006494826 -0.004044940 59 8 -0.002918107 -0.001214202 0.000213195 60 8 -0.001944638 -0.003414481 0.003276083 61 6 0.000169823 -0.001258544 0.002254002 62 1 0.000138395 0.000749092 0.000578805 63 1 -0.000441933 0.001297230 0.001468272 64 1 -0.001139827 -0.000436843 -0.000301792 65 6 0.000941034 -0.001566694 0.000579572 66 6 -0.001554355 0.000816804 0.000303140 67 6 0.000524030 -0.000368006 -0.001135264 68 6 0.000621824 0.000651267 -0.000147972 69 6 -0.001907359 0.000510190 -0.001292899 70 1 0.000100415 0.000496899 -0.000574457 71 1 0.000185477 0.000020981 0.000519919 72 1 -0.000820761 -0.000017035 -0.000282284 73 1 0.000402201 0.000468443 0.000520512 74 1 0.000198012 -0.000582279 -0.000190514 75 8 0.000365072 0.000431059 -0.000602122 76 8 -0.000425534 -0.000248886 0.000966043 77 1 0.001346593 0.000192623 -0.000204113 78 8 -0.001484741 -0.000159038 -0.000517360 79 1 0.001004838 -0.000090223 0.000448047 80 8 0.000877971 -0.001335641 -0.000920310 81 1 0.000135309 0.000530229 -0.000315542 82 6 0.000929798 0.000448487 0.001372051 83 8 -0.001351634 -0.000446955 0.000433457 84 8 0.002504094 -0.000756109 -0.000555868 85 6 0.000049922 0.000016417 -0.000068209 86 1 0.000146510 0.000085799 -0.000008713 87 1 0.000028336 -0.000061306 -0.000311633 88 1 0.000143182 0.000028630 -0.000017549 89 6 0.000004608 -0.000128087 0.000448176 90 1 -0.000201772 0.000271516 -0.000115351 91 1 0.000049966 0.000064142 -0.000045530 92 1 0.000330025 0.000080705 0.000018306 93 19 -0.000175489 -0.005621051 0.000416154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494826 RMS 0.001508123 Leave Link 716 at Thu Oct 23 06:47:04 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 0.011114407 RMS 0.001371317 Search for a local minimum. Step number 10 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13713D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.11D-03 DEPred=-5.20D-03 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 3.5676D-01 1.4077D+00 Trust test= 5.99D-01 RLast= 4.69D-01 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00311 0.00326 0.00354 0.00381 Eigenvalues --- 0.00499 0.00557 0.00579 0.00643 0.00787 Eigenvalues --- 0.00792 0.00824 0.00848 0.00989 0.01107 Eigenvalues --- 0.01219 0.01285 0.01309 0.01366 0.01408 Eigenvalues --- 0.01449 0.01472 0.01505 0.01507 0.01561 Eigenvalues --- 0.01569 0.01580 0.01588 0.01594 0.01617 Eigenvalues --- 0.01637 0.01655 0.01681 0.01692 0.01714 Eigenvalues --- 0.01753 0.01812 0.02001 0.02061 0.02103 Eigenvalues --- 0.02247 0.02312 0.02394 0.02639 0.02757 Eigenvalues --- 0.02815 0.02979 0.03212 0.03219 0.03350 Eigenvalues --- 0.03400 0.03529 0.04044 0.04170 0.04256 Eigenvalues --- 0.04301 0.04346 0.04414 0.04497 0.04577 Eigenvalues --- 0.04667 0.04679 0.04749 0.04813 0.04833 Eigenvalues --- 0.04856 0.04904 0.04945 0.05003 0.05054 Eigenvalues --- 0.05147 0.05263 0.05325 0.05427 0.05458 Eigenvalues --- 0.05583 0.05726 0.05829 0.05876 0.06169 Eigenvalues --- 0.06200 0.06258 0.06269 0.06368 0.06399 Eigenvalues --- 0.06495 0.06571 0.06809 0.06830 0.06883 Eigenvalues --- 0.06936 0.07028 0.07091 0.07154 0.07259 Eigenvalues --- 0.07299 0.07414 0.07541 0.07848 0.07909 Eigenvalues --- 0.08043 0.08222 0.08451 0.08774 0.09023 Eigenvalues --- 0.09130 0.09543 0.09906 0.10345 0.10355 Eigenvalues --- 0.10375 0.10428 0.10758 0.10808 0.10809 Eigenvalues --- 0.10976 0.11013 0.11329 0.11503 0.11821 Eigenvalues --- 0.12250 0.12903 0.13036 0.13367 0.13853 Eigenvalues --- 0.13894 0.14240 0.14739 0.15082 0.15447 Eigenvalues --- 0.15573 0.15854 0.15942 0.15970 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16025 0.16139 0.16262 0.16580 Eigenvalues --- 0.16944 0.17016 0.17238 0.17431 0.17626 Eigenvalues --- 0.17893 0.18290 0.18385 0.19408 0.19675 Eigenvalues --- 0.19837 0.20310 0.20656 0.20696 0.21181 Eigenvalues --- 0.22360 0.23522 0.24284 0.24709 0.24764 Eigenvalues --- 0.24870 0.24985 0.24998 0.24999 0.25000 Eigenvalues --- 0.25012 0.25153 0.25406 0.25539 0.25599 Eigenvalues --- 0.25862 0.26092 0.26242 0.26523 0.26731 Eigenvalues --- 0.26798 0.26919 0.27640 0.27969 0.28762 Eigenvalues --- 0.28987 0.29060 0.29321 0.30058 0.30193 Eigenvalues --- 0.31443 0.31452 0.31471 0.31505 0.31567 Eigenvalues --- 0.31613 0.31679 0.31715 0.31777 0.31808 Eigenvalues --- 0.31882 0.31913 0.31927 0.31959 0.32009 Eigenvalues --- 0.32042 0.32109 0.32500 0.33765 0.34003 Eigenvalues --- 0.34017 0.34041 0.34160 0.34189 0.34222 Eigenvalues --- 0.34225 0.34237 0.34245 0.34272 0.34373 Eigenvalues --- 0.34463 0.34879 0.35463 0.38292 0.39804 Eigenvalues --- 0.39935 0.40154 0.40480 0.40903 0.41102 Eigenvalues --- 0.41288 0.41820 0.42178 0.42397 0.42807 Eigenvalues --- 0.43070 0.43369 0.43611 0.43907 0.44203 Eigenvalues --- 0.44373 0.44667 0.44955 0.45170 0.45479 Eigenvalues --- 0.45625 0.45899 0.47057 0.48509 0.50635 Eigenvalues --- 0.52949 0.53769 0.54090 0.54771 0.55738 Eigenvalues --- 0.56428 0.57016 0.57045 0.57645 0.57775 Eigenvalues --- 0.57812 0.58053 0.58125 0.69902 0.94747 Eigenvalues --- 0.96794 0.96999 1.01024 RFO step: Lambda=-6.32727024D-03 EMin= 3.00413964D-03 Quartic linear search produced a step of -0.21943. Iteration 1 RMS(Cart)= 0.10328330 RMS(Int)= 0.00125190 Iteration 2 RMS(Cart)= 0.00371450 RMS(Int)= 0.00012127 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00012123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012123 ITry= 1 IFail=0 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53128 0.00000 0.00054 -0.00388 -0.00333 2.52795 R2 2.59768 -0.00051 0.00040 -0.00464 -0.00423 2.59345 R3 2.85201 0.00014 0.00059 -0.00335 -0.00273 2.84928 R4 2.89742 -0.00156 0.00142 -0.00742 -0.00600 2.89142 R5 2.06791 -0.00100 0.00143 -0.01092 -0.00949 2.05842 R6 2.70073 0.00191 -0.00019 0.00738 0.00717 2.70790 R7 2.65949 0.00011 -0.00064 0.00560 0.00489 2.66439 R8 2.91627 0.00095 0.00036 -0.00086 -0.00053 2.91575 R9 2.07327 -0.00086 0.00130 -0.00973 -0.00843 2.06483 R10 2.70087 0.00114 -0.00084 0.00397 0.00313 2.70400 R11 2.84802 0.00101 -0.00022 0.00137 0.00114 2.84916 R12 2.06896 -0.00064 0.00145 -0.01049 -0.00903 2.05992 R13 2.68565 0.00052 -0.00088 0.00773 0.00686 2.69250 R14 2.04864 -0.00040 0.00082 -0.00607 -0.00525 2.04339 R15 6.23289 -0.00249 0.01336 -0.07171 -0.05828 6.17462 R16 2.69980 -0.00087 -0.00162 0.00611 0.00437 2.70417 R17 5.92446 -0.00109 0.01605 -0.06449 -0.04851 5.87595 R18 1.84523 0.00080 -0.00076 0.00682 0.00606 1.85129 R19 1.83240 0.00071 -0.00092 0.00776 0.00684 1.83924 R20 2.56947 0.00006 0.00022 0.00025 0.00046 2.56992 R21 2.28113 -0.00199 0.00008 -0.00309 -0.00301 2.27812 R22 2.72156 0.00005 -0.00132 0.00958 0.00820 2.72976 R23 6.53291 0.00115 -0.00600 0.04279 0.03676 6.56968 R24 2.06720 -0.00006 0.00002 -0.00040 -0.00039 2.06681 R25 2.06337 -0.00004 0.00019 -0.00092 -0.00073 2.06263 R26 2.06704 -0.00048 0.00004 -0.00020 -0.00020 2.06683 R27 6.27405 0.00055 -0.00708 0.04404 0.03700 6.31105 R28 2.89143 -0.00180 0.00192 -0.01373 -0.01191 2.87951 R29 2.07870 -0.00095 0.00152 -0.01056 -0.00905 2.06965 R30 2.70446 0.00175 -0.00054 0.00706 0.00645 2.71091 R31 2.88829 -0.00037 0.00110 -0.00602 -0.00491 2.88337 R32 2.89579 0.00177 0.00131 -0.00140 0.00005 2.89584 R33 2.06905 0.00010 0.00133 -0.00817 -0.00685 2.06220 R34 2.69387 0.00198 -0.00102 0.01044 0.00945 2.70332 R35 2.66545 0.00700 -0.00007 0.02223 0.02216 2.68761 R36 2.96113 -0.00205 -0.00089 -0.00716 -0.00802 2.95312 R37 2.08395 -0.00042 0.00099 -0.00735 -0.00636 2.07759 R38 2.66437 0.00060 -0.00149 0.00795 0.00646 2.67083 R39 2.92795 -0.00069 0.00025 -0.00880 -0.00864 2.91931 R40 2.08071 -0.00072 0.00124 -0.00982 -0.00858 2.07213 R41 2.67161 0.00068 0.00015 0.00296 0.00311 2.67472 R42 2.06998 -0.00058 0.00137 -0.00945 -0.00807 2.06191 R43 6.17096 -0.00178 0.00582 -0.02934 -0.02338 6.14758 R44 2.71344 0.00200 0.00050 0.00532 0.00582 2.71926 R45 1.85312 0.00288 -0.00216 0.01659 0.01443 1.86755 R46 1.83155 0.00096 -0.00098 0.00842 0.00744 1.83899 R47 2.51038 -0.00012 0.00142 -0.00988 -0.00846 2.50192 R48 2.30830 0.00016 0.00006 -0.00110 -0.00104 2.30726 R49 2.73827 -0.00002 -0.00083 0.00557 0.00474 2.74301 R50 2.91616 0.00186 0.00194 0.00377 0.00574 2.92189 R51 2.07033 -0.00045 0.00180 -0.01119 -0.00939 2.06094 R52 2.67642 0.00050 0.00126 -0.00271 -0.00143 2.67498 R53 2.88991 0.00339 -0.00087 0.01513 0.01426 2.90417 R54 2.91263 -0.00020 0.00006 -0.00837 -0.00834 2.90429 R55 2.07329 -0.00056 0.00186 -0.01176 -0.00990 2.06339 R56 2.69553 0.00198 0.00104 0.00215 0.00318 2.69870 R57 2.66569 0.00241 0.00112 -0.00335 -0.00223 2.66346 R58 2.90999 0.00002 -0.00046 -0.00171 -0.00219 2.90781 R59 2.07856 -0.00064 0.00131 -0.00971 -0.00839 2.07016 R60 2.67152 -0.00192 0.00023 -0.00324 -0.00301 2.66851 R61 2.94909 0.00172 -0.00031 0.00973 0.00943 2.95852 R62 2.06554 -0.00098 0.00169 -0.01290 -0.01120 2.05434 R63 2.69200 0.00177 -0.00069 0.00967 0.00898 2.70098 R64 2.05768 -0.00109 0.00323 -0.01979 -0.01656 2.04111 R65 2.70573 0.00110 0.00142 -0.00493 -0.00350 2.70222 R66 1.84363 0.00140 -0.00160 0.01175 0.01015 1.85378 R67 1.83391 0.00170 -0.00109 0.00975 0.00866 1.84257 R68 2.53334 0.00556 0.00131 0.00650 0.00781 2.54114 R69 2.31346 -0.00358 -0.00028 -0.00389 -0.00417 2.30929 R70 2.75050 0.00257 -0.00264 0.01957 0.01693 2.76744 R71 2.06135 0.00025 0.00006 0.00018 0.00024 2.06160 R72 2.05462 -0.00176 0.00099 -0.00973 -0.00874 2.04587 R73 2.06301 -0.00121 -0.00054 -0.00374 -0.00427 2.05874 R74 2.89427 0.00342 0.00137 -0.00575 -0.00439 2.88988 R75 2.08011 -0.00053 0.00142 -0.00945 -0.00802 2.07209 R76 2.69793 0.00092 -0.00012 0.00123 0.00111 2.69903 R77 2.89620 -0.00011 0.00083 -0.00586 -0.00503 2.89117 R78 2.90323 -0.00081 0.00244 -0.01116 -0.00872 2.89451 R79 2.07046 -0.00054 0.00109 -0.00840 -0.00732 2.06314 R80 2.67693 0.00027 -0.00004 0.00544 0.00540 2.68233 R81 2.66445 0.00105 -0.00056 0.00503 0.00448 2.66892 R82 2.91244 -0.00095 0.00078 -0.00709 -0.00630 2.90613 R83 2.07234 -0.00039 0.00126 -0.00905 -0.00779 2.06455 R84 2.66398 -0.00007 -0.00007 0.00197 0.00190 2.66588 R85 2.92603 -0.00193 -0.00072 -0.00785 -0.00858 2.91745 R86 2.07346 -0.00063 0.00139 -0.00961 -0.00822 2.06524 R87 2.68319 -0.00109 -0.00116 0.00472 0.00356 2.68675 R88 2.07695 -0.00057 0.00112 -0.00888 -0.00776 2.06918 R89 1.83169 0.00135 -0.00103 0.00920 0.00817 1.83985 R90 1.83579 0.00098 -0.00114 0.00889 0.00775 1.84355 R91 1.83361 0.00042 -0.00121 0.00749 0.00629 1.83990 R92 2.51777 -0.00104 0.00125 -0.00870 -0.00745 2.51032 R93 2.30174 -0.00091 -0.00010 -0.00031 -0.00040 2.30134 R94 2.72924 0.00050 -0.00083 0.00620 0.00537 2.73461 R95 2.06414 -0.00002 0.00008 -0.00051 -0.00042 2.06372 R96 2.05797 0.00000 0.00015 -0.00087 -0.00072 2.05725 R97 2.06426 -0.00004 0.00009 -0.00057 -0.00048 2.06378 R98 2.05675 -0.00005 0.00031 -0.00200 -0.00169 2.05506 R99 2.06363 -0.00002 0.00010 -0.00073 -0.00063 2.06300 R100 2.06422 -0.00007 0.00030 -0.00144 -0.00114 2.06308 A1 2.16783 -0.00084 0.00006 0.00002 0.00001 2.16784 A2 2.25308 0.00073 -0.00055 0.00332 0.00273 2.25581 A3 1.86150 0.00011 0.00052 -0.00352 -0.00289 1.85861 A4 1.96236 -0.00007 -0.00072 -0.00125 -0.00196 1.96040 A5 1.94536 0.00124 0.00234 -0.00208 0.00025 1.94561 A6 1.96077 -0.00203 -0.00011 -0.00206 -0.00222 1.95854 A7 1.89441 -0.00050 -0.00023 -0.00009 -0.00032 1.89409 A8 1.93745 0.00123 -0.00016 0.00085 0.00071 1.93816 A9 1.75197 0.00023 -0.00109 0.00533 0.00425 1.75622 A10 1.91859 -0.00177 0.00065 0.00354 0.00416 1.92275 A11 1.90759 0.00070 0.00009 -0.00653 -0.00645 1.90114 A12 1.91686 -0.00029 0.00226 -0.00239 -0.00020 1.91666 A13 1.89001 0.00053 -0.00109 -0.00124 -0.00229 1.88772 A14 1.88795 0.00279 0.00053 0.01059 0.01112 1.89906 A15 1.94257 -0.00196 -0.00249 -0.00369 -0.00619 1.93638 A16 1.88074 0.00141 0.00147 0.00720 0.00859 1.88934 A17 1.86009 0.00017 -0.00086 0.00754 0.00668 1.86678 A18 1.95793 -0.00116 -0.00005 -0.00824 -0.00825 1.94968 A19 1.91117 0.00004 0.00032 -0.00042 -0.00015 1.91102 A20 1.99984 -0.00052 -0.00015 -0.00373 -0.00385 1.99599 A21 1.84887 0.00008 -0.00085 -0.00160 -0.00244 1.84643 A22 2.07868 0.00005 0.00047 0.00109 0.00153 2.08021 A23 2.10560 0.00000 0.00050 -0.00346 -0.00295 2.10265 A24 2.09666 -0.00005 -0.00089 0.00258 0.00171 2.09837 A25 2.09945 0.00012 -0.00007 0.00489 0.00475 2.10420 A26 1.60116 0.00013 -0.00470 0.02035 0.01568 1.61684 A27 1.66909 -0.00004 0.00211 -0.00332 -0.00130 1.66779 A28 2.15305 -0.00093 -0.00089 0.00311 0.00227 2.15532 A29 1.80375 -0.00025 0.00125 -0.00639 -0.00515 1.79860 A30 2.25612 0.00123 -0.00420 0.01660 0.01223 2.26836 A31 1.87118 -0.00347 -0.00248 -0.00538 -0.00786 1.86332 A32 1.89859 -0.00002 -0.00130 0.00635 0.00505 1.90365 A33 2.06413 0.00049 0.00153 -0.00718 -0.00565 2.05848 A34 2.13041 -0.00023 0.00196 -0.01433 -0.01234 2.11807 A35 2.07716 -0.00031 -0.00395 0.02157 0.01762 2.09478 A36 2.19704 -0.00045 -0.00067 0.00056 -0.00010 2.19694 A37 1.45128 -0.00052 0.00112 -0.00560 -0.00449 1.44678 A38 1.54052 0.00022 -0.00142 0.00646 0.00507 1.54559 A39 1.91916 0.00014 -0.00053 0.00246 0.00196 1.92112 A40 1.83731 0.00011 -0.00062 0.00541 0.00479 1.84210 A41 1.95914 -0.00032 -0.00009 0.00073 0.00058 1.95971 A42 1.89600 0.00005 0.00045 -0.00235 -0.00191 1.89409 A43 1.90872 0.00025 0.00023 -0.00065 -0.00039 1.90833 A44 1.94172 -0.00022 0.00053 -0.00551 -0.00496 1.93676 A45 1.77946 0.00074 -0.00156 0.00950 0.00795 1.78741 A46 1.90614 -0.00049 -0.00057 0.00848 0.00797 1.91411 A47 1.89738 0.00069 0.00119 -0.00540 -0.00426 1.89312 A48 1.99724 -0.00168 -0.00168 0.00057 -0.00123 1.99601 A49 1.91357 0.00025 0.00152 0.00297 0.00450 1.91807 A50 1.87104 0.00210 0.00082 0.00281 0.00364 1.87468 A51 1.87731 -0.00080 -0.00117 -0.00939 -0.01056 1.86675 A52 1.87807 0.00038 -0.00023 0.00674 0.00656 1.88462 A53 1.94959 -0.00203 0.00162 -0.01684 -0.01529 1.93430 A54 1.97545 0.00446 0.00113 0.01355 0.01473 1.99018 A55 1.90626 0.00082 -0.00040 0.00515 0.00483 1.91108 A56 1.84632 -0.00235 0.00096 -0.02380 -0.02283 1.82348 A57 1.90421 -0.00132 -0.00312 0.01458 0.01148 1.91569 A58 1.90161 0.00200 -0.00004 0.01174 0.01168 1.91330 A59 1.87142 -0.00090 0.00006 -0.00224 -0.00214 1.86928 A60 1.95393 0.00089 0.00179 -0.00063 0.00119 1.95512 A61 1.88828 -0.00031 0.00013 -0.00583 -0.00573 1.88255 A62 1.89450 -0.00284 -0.00320 -0.00642 -0.00960 1.88491 A63 1.95253 0.00121 0.00123 0.00361 0.00480 1.95733 A64 1.94622 -0.00056 0.00035 0.00100 0.00122 1.94743 A65 1.83636 0.00097 -0.00148 0.01122 0.00983 1.84618 A66 1.98302 -0.00112 0.00092 -0.00805 -0.00713 1.97589 A67 1.87485 -0.00066 -0.00047 -0.00400 -0.00444 1.87041 A68 1.86761 0.00159 0.00033 0.00318 0.00355 1.87116 A69 1.95423 -0.00027 0.00026 -0.00336 -0.00311 1.95112 A70 1.80790 -0.00162 -0.00172 0.00200 0.00017 1.80807 A71 1.96529 0.00242 0.00064 0.00491 0.00539 1.97068 A72 1.94346 -0.00074 -0.00061 0.00183 0.00133 1.94479 A73 1.84722 0.00015 0.00157 0.00089 0.00257 1.84978 A74 1.95821 0.00004 0.00030 -0.00778 -0.00754 1.95067 A75 1.93634 -0.00024 -0.00015 -0.00187 -0.00196 1.93437 A76 2.02019 -0.00037 0.00059 0.00964 0.01012 2.03031 A77 1.83758 -0.00076 -0.00581 0.01513 0.00916 1.84674 A78 1.83135 0.00164 0.00218 -0.00055 0.00168 1.83303 A79 2.09879 0.00325 0.00075 0.02180 0.02255 2.12134 A80 1.87959 0.00293 -0.00545 0.03719 0.03174 1.91133 A81 1.89840 0.00016 -0.00103 0.00610 0.00507 1.90347 A82 1.93853 -0.00033 0.00336 -0.01635 -0.01443 1.92410 A83 2.17739 -0.00133 -0.00085 0.00458 0.00230 2.17969 A84 2.16498 0.00185 -0.00201 0.01740 0.01395 2.17894 A85 2.04182 -0.00016 0.00118 -0.00650 -0.00532 2.03650 A86 1.90274 -0.00019 0.00040 -0.01020 -0.00984 1.89290 A87 1.94473 0.00081 0.00259 0.00129 0.00381 1.94854 A88 1.87467 -0.00100 -0.00125 0.00707 0.00576 1.88043 A89 1.94439 -0.00097 -0.00024 -0.01685 -0.01713 1.92726 A90 1.84894 0.00047 -0.00321 0.00984 0.00670 1.85564 A91 1.94447 0.00084 0.00134 0.00969 0.01095 1.95542 A92 1.93643 0.00039 -0.00168 0.00097 -0.00072 1.93571 A93 1.98509 -0.00232 -0.00151 -0.00107 -0.00259 1.98250 A94 1.91546 0.00255 0.00025 -0.00738 -0.00711 1.90835 A95 1.86383 0.00023 0.00086 -0.00642 -0.00557 1.85826 A96 1.91840 -0.00206 -0.00193 0.00265 0.00072 1.91912 A97 1.84146 0.00110 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-1.09782 D180 1.00148 0.00026 -0.00121 0.00887 0.00765 1.00913 D181 -3.02795 0.00148 0.00564 0.01397 0.01963 -3.00832 D182 1.18630 -0.00042 0.00449 -0.01174 -0.00724 1.17906 D183 -0.95195 -0.00050 0.00652 -0.00786 -0.00133 -0.95328 D184 1.10214 0.00229 0.00390 0.04155 0.04544 1.14758 D185 -0.96680 0.00039 0.00275 0.01584 0.01858 -0.94823 D186 -3.10505 0.00032 0.00478 0.01972 0.02448 -3.08057 D187 -1.03200 0.00141 0.00145 0.02406 0.02550 -1.00650 D188 -3.10094 -0.00049 0.00030 -0.00165 -0.00137 -3.10231 D189 1.04400 -0.00057 0.00233 0.00223 0.00454 1.04854 D190 0.94088 0.00116 -0.00663 0.01610 0.00947 0.95035 D191 -1.18831 0.00152 -0.00882 0.04022 0.03131 -1.15699 D192 3.03426 0.00102 -0.00551 0.03253 0.02706 3.06132 D193 1.68147 0.00030 0.00462 0.00971 0.01434 1.69581 D194 -1.41556 0.00221 0.01203 0.07458 0.08670 -1.32886 D195 -2.57005 -0.00016 0.00295 0.00617 0.00907 -2.56098 D196 0.61610 0.00174 0.01036 0.07105 0.08143 0.69753 D197 -0.45283 -0.00056 0.00140 -0.00257 -0.00125 -0.45407 D198 2.73333 0.00135 0.00881 0.06231 0.07111 2.80443 D199 1.29270 -0.00007 -0.00687 0.00932 0.00244 1.29514 D200 -0.79078 -0.00041 -0.00615 0.00483 -0.00132 -0.79209 D201 -2.90600 -0.00158 -0.00712 0.00176 -0.00538 -2.91138 D202 -0.80893 0.00097 -0.00572 0.01770 0.01199 -0.79694 D203 -2.89240 0.00063 -0.00500 0.01321 0.00823 -2.88417 D204 1.27556 -0.00054 -0.00598 0.01013 0.00417 1.27973 D205 -2.86698 -0.00069 -0.01021 0.00833 -0.00188 -2.86886 D206 1.33273 -0.00103 -0.00949 0.00385 -0.00563 1.32710 D207 -0.78250 -0.00220 -0.01046 0.00077 -0.00969 -0.79219 D208 -0.04346 -0.00101 0.00843 -0.02926 -0.02085 -0.06431 D209 -2.18547 -0.00019 0.01090 -0.02520 -0.01433 -2.19981 D210 2.05681 0.00153 0.01067 -0.03097 -0.02029 2.03651 D211 -1.84137 -0.00178 0.00054 -0.01336 -0.01284 -1.85421 D212 0.29289 -0.00097 -0.00263 -0.01526 -0.01791 0.27498 D213 2.29645 -0.00110 -0.00034 -0.01518 -0.01548 2.28097 D214 0.71542 0.00021 0.00231 0.00968 0.01200 0.72742 D215 2.79254 -0.00018 0.00155 0.00370 0.00525 2.79778 D216 -1.49129 -0.00071 0.00133 -0.00050 0.00085 -1.49043 D217 2.79893 0.00022 0.00126 0.01019 0.01146 2.81040 D218 -1.40713 -0.00017 0.00050 0.00422 0.00471 -1.40242 D219 0.59223 -0.00070 0.00028 0.00002 0.00032 0.59254 D220 -1.40881 0.00021 0.00218 0.01405 0.01624 -1.39257 D221 0.66831 -0.00018 0.00142 0.00807 0.00948 0.67779 D222 2.66767 -0.00071 0.00120 0.00387 0.00509 2.67276 D223 1.18515 -0.00018 -0.00023 -0.00168 -0.00190 1.18324 D224 -2.94387 0.00074 -0.00055 -0.00114 -0.00171 -2.94558 D225 -0.90076 -0.00023 -0.00029 0.00090 0.00060 -0.90016 D226 -1.89926 -0.00120 -0.00398 -0.03955 -0.04355 -1.94281 D227 0.12857 0.00016 -0.00085 -0.02155 -0.02238 0.10619 D228 2.24680 -0.00014 -0.00247 -0.02647 -0.02895 2.21785 D229 2.34827 -0.00110 -0.00358 -0.03267 -0.03626 2.31201 D230 -1.90708 0.00027 -0.00044 -0.01467 -0.01509 -1.92217 D231 0.21116 -0.00004 -0.00207 -0.01959 -0.02167 0.18949 D232 0.33425 -0.00263 -0.00434 -0.04055 -0.04488 0.28938 D233 2.36209 -0.00127 -0.00120 -0.02255 -0.02371 2.33838 D234 -1.80286 -0.00157 -0.00283 -0.02747 -0.03028 -1.83314 D235 1.20422 0.00112 -0.01079 0.05607 0.04527 1.24949 D236 -1.01199 0.00039 -0.01201 0.05128 0.03931 -0.97269 D237 -3.07425 -0.00008 -0.01169 0.04770 0.03598 -3.03827 D238 2.61876 0.00323 0.01728 -0.01192 0.00541 2.62417 D239 -1.56944 0.00307 0.01595 -0.01666 -0.00072 -1.57016 D240 0.53969 0.00045 0.01289 -0.00910 0.00375 0.54344 D241 -0.03368 0.00143 -0.00474 0.06059 0.05568 0.02200 D242 3.06400 -0.00034 -0.01210 -0.00307 -0.01499 3.04900 D243 -2.76570 -0.00121 0.00106 -0.02786 -0.02682 -2.79252 D244 -0.67814 -0.00069 0.00064 -0.02334 -0.02267 -0.70081 D245 1.45864 0.00005 0.00180 -0.02042 -0.01862 1.44002 D246 -3.04286 -0.00285 -0.00721 -0.02131 -0.02852 -3.07138 D247 1.14348 0.00000 -0.00629 -0.01668 -0.02295 1.12053 D248 -0.95209 0.00059 -0.00494 -0.01178 -0.01676 -0.96884 D249 1.14132 -0.00267 -0.00607 -0.01817 -0.02423 1.11708 D250 -0.95553 0.00017 -0.00515 -0.01354 -0.01867 -0.97420 D251 -3.05110 0.00077 -0.00379 -0.00864 -0.01247 -3.06357 D252 -0.96612 -0.00331 -0.00655 -0.02825 -0.03478 -1.00090 D253 -3.06297 -0.00047 -0.00562 -0.02361 -0.02921 -3.09218 D254 1.12465 0.00013 -0.00427 -0.01872 -0.02302 1.10163 D255 1.02659 -0.00115 0.00022 0.00801 0.00822 1.03480 D256 -1.05305 -0.00016 0.00095 0.01111 0.01204 -1.04100 D257 -3.06621 0.00339 0.00104 0.01951 0.02053 -3.04567 D258 -3.03805 -0.00002 -0.00318 -0.00169 -0.00486 -3.04291 D259 0.07977 -0.00067 -0.00614 -0.01195 -0.01805 0.06172 D260 -0.95927 0.00064 -0.00254 -0.00379 -0.00634 -0.96561 D261 2.15856 -0.00001 -0.00549 -0.01404 -0.01954 2.13902 D262 1.07884 -0.00057 -0.00316 -0.00659 -0.00977 1.06907 D263 -2.08653 -0.00122 -0.00611 -0.01684 -0.02297 -2.10949 D264 3.00026 -0.00003 -0.00489 -0.00115 -0.00603 2.99422 D265 0.95170 -0.00008 -0.00580 0.00077 -0.00504 0.94666 D266 -1.07317 -0.00012 -0.00508 0.00165 -0.00344 -1.07660 D267 0.97548 -0.00038 -0.00416 -0.00290 -0.00706 0.96842 D268 -1.07308 -0.00043 -0.00507 -0.00099 -0.00606 -1.07914 D269 -3.09794 -0.00046 -0.00436 -0.00011 -0.00446 -3.10240 D270 -1.17050 -0.00020 -0.00301 -0.00980 -0.01282 -1.18332 D271 3.06412 -0.00024 -0.00393 -0.00789 -0.01182 3.05230 D272 1.03926 -0.00028 -0.00321 -0.00701 -0.01022 1.02904 D273 -1.02926 0.00052 0.00448 0.00214 0.00660 -1.02266 D274 -3.11295 -0.00008 0.00443 -0.00041 0.00402 -3.10893 D275 1.05346 0.00043 0.00635 -0.00561 0.00073 1.05420 D276 -2.90301 -0.00013 0.00307 -0.01120 -0.00815 -2.91116 D277 -0.80335 0.00010 0.00482 -0.01671 -0.01188 -0.81523 D278 1.24487 -0.00037 0.00160 -0.00788 -0.00626 1.23861 D279 -0.92774 -0.00140 -0.00113 -0.00483 -0.00596 -0.93370 D280 1.14116 -0.00030 -0.00011 -0.00129 -0.00140 1.13976 D281 -3.09916 0.00012 0.00204 -0.00753 -0.00549 -3.10465 D282 1.11115 -0.00101 -0.00016 -0.00505 -0.00520 1.10594 D283 -3.10313 0.00009 0.00085 -0.00150 -0.00065 -3.10378 D284 -1.06027 0.00051 0.00301 -0.00774 -0.00473 -1.06501 D285 -3.11465 -0.00126 -0.00102 -0.00813 -0.00915 -3.12380 D286 -1.04575 -0.00016 -0.00001 -0.00458 -0.00459 -1.05034 D287 0.99711 0.00027 0.00215 -0.01082 -0.00868 0.98843 D288 -0.98466 0.00057 -0.00671 0.02426 0.01755 -0.96711 D289 1.19113 0.00023 -0.00694 0.02941 0.02246 1.21359 D290 -3.01788 0.00008 -0.00695 0.02498 0.01803 -2.99985 D291 -1.16722 -0.00188 0.00401 0.00787 0.01187 -1.15535 D292 0.91684 0.00159 0.00551 0.00954 0.01507 0.93190 D293 3.00392 0.00049 0.00663 -0.00362 0.00300 3.00693 D294 3.04082 -0.00244 0.00360 0.00100 0.00460 3.04542 D295 -1.15831 0.00103 0.00510 0.00267 0.00779 -1.15052 D296 0.92878 -0.00008 0.00623 -0.01049 -0.00427 0.92451 D297 1.01086 -0.00170 0.00325 0.00638 0.00961 1.02047 D298 3.09491 0.00176 0.00475 0.00805 0.01280 3.10772 D299 -1.10119 0.00066 0.00587 -0.00512 0.00074 -1.10045 D300 0.69819 -0.00001 0.00272 -0.01189 -0.00917 0.68901 D301 -1.45777 -0.00014 0.00464 -0.01166 -0.00702 -1.46479 D302 2.77101 0.00020 0.00422 -0.01053 -0.00631 2.76470 D303 -3.12556 -0.00018 -0.00172 -0.00185 -0.00359 -3.12915 D304 0.03925 0.00037 0.00113 0.00823 0.00938 0.04863 D305 1.04601 0.00007 -0.00013 0.00091 0.00078 1.04679 D306 3.13201 0.00002 -0.00037 0.00194 0.00157 3.13358 D307 -1.06325 0.00000 -0.00059 0.00310 0.00252 -1.06073 Item Value Threshold Converged? Maximum Force 0.011114 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.561100 0.001800 NO RMS Displacement 0.103357 0.001200 NO Predicted change in Energy=-4.233579D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:47:04 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.357151 0.981722 1.926454 2 6 0 -5.251158 -0.638314 0.109594 3 6 0 -6.374400 0.211588 -0.488005 4 6 0 -7.391657 0.594714 0.607023 5 6 0 -6.646357 1.277145 1.725954 6 1 0 -6.896651 -0.374801 -1.247818 7 1 0 -8.094171 1.296251 0.156953 8 1 0 -7.132375 2.040783 2.317469 9 1 0 -5.588785 -1.637244 0.382827 10 8 0 -4.683106 -0.016755 1.269055 11 8 0 -4.122088 -0.698145 -0.732744 12 8 0 -5.829653 1.409017 -1.050928 13 1 0 -5.573261 1.196802 -1.972321 14 8 0 -8.171150 -0.525174 1.017298 15 1 0 -7.692239 -1.008037 1.713552 16 6 0 -4.350461 1.661450 2.819721 17 8 0 -4.188834 3.005549 2.690406 18 8 0 -3.588394 1.025352 3.503775 19 6 0 -5.082815 3.902719 1.995758 20 1 0 -5.888345 4.221376 2.663427 21 1 0 -4.479840 4.775475 1.738678 22 1 0 -5.513914 3.447149 1.099750 23 6 0 -2.905429 -1.034996 -2.682346 24 6 0 -1.441026 -1.483704 -0.790553 25 6 0 -1.850225 -2.926380 -1.106037 26 6 0 -3.398380 -3.001151 -1.305353 27 6 0 -3.974771 -1.652021 -1.789220 28 1 0 -2.553796 -1.779430 -3.404608 29 1 0 -1.593614 -3.534805 -0.227016 30 1 0 -3.560724 -3.729310 -2.108968 31 1 0 -4.913247 -1.800998 -2.325502 32 1 0 -1.949542 -1.182226 0.126723 33 8 0 -1.815379 -0.604461 -1.855084 34 8 0 -0.058095 -1.324513 -0.499221 35 8 0 -1.234569 -3.406221 -2.284281 36 1 0 -0.256139 -3.448437 -2.151769 37 8 0 -4.096142 -3.355833 -0.126079 38 1 0 -3.897244 -4.282598 0.094307 39 6 0 -3.372163 0.183535 -3.473201 40 8 0 -2.384568 0.649605 -4.221735 41 8 0 -4.485558 0.679182 -3.399735 42 6 0 1.467172 0.502276 -0.671257 43 6 0 3.324030 -0.862476 0.099906 44 6 0 3.333311 -1.321845 -1.366690 45 6 0 1.940390 -1.697098 -1.902126 46 6 0 0.838887 -0.690333 -1.428669 47 1 0 2.050417 1.092229 -1.379212 48 1 0 3.973127 -2.208600 -1.432919 49 1 0 2.028010 -1.649880 -2.984668 50 1 0 0.278087 -0.311323 -2.270390 51 1 0 3.184606 -1.710799 0.773069 52 8 0 2.283543 0.068323 0.400648 53 8 0 4.538954 -0.210690 0.392591 54 8 0 3.808585 -0.288948 -2.204134 55 1 0 4.756647 -0.184384 -1.974872 56 8 0 1.574883 -3.048555 -1.614281 57 1 0 1.393189 -3.110831 -0.658341 58 6 0 0.322159 1.409213 -0.193521 59 8 0 -0.221004 1.389739 1.036461 60 8 0 -0.227427 2.130205 -1.012951 61 6 0 0.133366 0.561875 2.191328 62 1 0 -0.747705 0.592810 2.833924 63 1 0 0.356675 -0.452400 1.885604 64 1 0 0.981905 1.015610 2.702190 65 6 0 6.894510 -0.493721 0.829626 66 6 0 6.947548 1.202516 2.498324 67 6 0 5.532176 0.860836 2.973834 68 6 0 5.218687 -0.617725 2.689941 69 6 0 5.475883 -0.928623 1.199752 70 1 0 7.589898 -1.111015 1.410746 71 1 0 4.838313 1.470799 2.390665 72 1 0 5.876398 -1.248392 3.293314 73 1 0 5.386446 -2.005804 1.024737 74 1 0 7.122301 2.278482 2.559274 75 8 0 7.125248 0.884162 1.126518 76 8 0 7.820597 0.490398 3.350005 77 1 0 8.724058 0.832320 3.228504 78 8 0 5.344904 1.226052 4.323530 79 1 0 6.047261 0.784865 4.837118 80 8 0 3.894115 -0.963980 3.073385 81 1 0 3.315548 -0.218230 2.834479 82 6 0 7.262568 -0.682361 -0.643352 83 8 0 8.545399 -0.389606 -0.825822 84 8 0 6.518328 -1.079329 -1.521758 85 6 0 9.031266 -0.509032 -2.183669 86 1 0 8.475299 0.161893 -2.841986 87 1 0 10.081971 -0.226791 -2.144725 88 1 0 8.918705 -1.537096 -2.534545 89 6 0 -2.687503 1.793930 -5.061805 90 1 0 -1.751875 2.047338 -5.554781 91 1 0 -3.452099 1.521493 -5.791846 92 1 0 -3.044523 2.627985 -4.454534 93 19 0 -2.837173 2.111986 -0.385431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940360 0.0260661 0.0233556 Leave Link 202 at Thu Oct 23 06:47:04 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8912.7619943373 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:47:04 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= 883 RedAO= T EigKep= 9.96D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 770 777 778 789 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:47:07 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:47:07 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.012947 -0.006482 0.000897 Rot= 1.000000 -0.000333 0.000173 0.000041 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81790961764 Leave Link 401 at Thu Oct 23 06:47:26 2014, MaxMem= 1048576000 cpu: 146.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01016260390 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01016260390 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.06D-04 MaxDP=2.04D-02 OVMax= 3.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 9.99D-01 E= -3496.04733628681 Delta-E= -0.037173682911 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04733628681 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 4.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.72D-03 Coeff-Com: 0.145D-02 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.144D-02 0.999D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=8.38D-03 DE=-3.72D-02 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.20D-05 CP: 9.99D-01 1.01D+00 E= -3496.04582108981 Delta-E= 0.001515197002 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04733628681 IErMin= 2 ErrMin= 4.72D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.476D-01 0.678D+00 0.370D+00 Coeff-En: 0.000D+00 0.697D+00 0.303D+00 Coeff: -0.109D-01 0.692D+00 0.319D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=5.69D-03 DE= 1.52D-03 OVMax= 1.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 9.99D-01 1.05D+00 4.58D-01 E= -3496.04837997010 Delta-E= -0.002558880291 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.04837997010 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.237D-01 0.276D+00 0.122D+00 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D-01 0.276D+00 0.122D+00 0.626D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.12D-03 DE=-2.56D-03 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 9.99D-01 1.06D+00 4.16D-01 7.28D-01 E= -3496.04840211161 Delta-E= -0.000022141505 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.04840211161 IErMin= 5 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 4.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.599D-01 0.132D-01 0.415D+00 0.518D+00 Coeff: -0.660D-02 0.599D-01 0.132D-01 0.415D+00 0.518D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=5.58D-04 DE=-2.21D-05 OVMax= 8.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 9.99D-01 1.06D+00 4.21D-01 8.56D-01 6.56D-01 E= -3496.04841584182 Delta-E= -0.000013730210 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.04841584182 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.545D-02-0.318D-02 0.139D+00 0.223D+00 0.637D+00 Coeff: -0.119D-02 0.545D-02-0.318D-02 0.139D+00 0.223D+00 0.637D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.02D-04 DE=-1.37D-05 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 9.99D-01 1.06D+00 4.23D-01 8.71D-01 6.78D-01 CP: 7.39D-01 E= -3496.04841612606 Delta-E= -0.000000284241 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.04841612606 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.580D-02-0.413D-02 0.279D-01 0.668D-01 0.393D+00 Coeff-Com: 0.522D+00 Coeff: 0.209D-03-0.580D-02-0.413D-02 0.279D-01 0.668D-01 0.393D+00 Coeff: 0.522D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=6.54D-05 DE=-2.84D-07 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 9.99D-01 1.06D+00 4.23D-01 8.73D-01 6.86D-01 CP: 8.01D-01 5.84D-01 E= -3496.04841622128 Delta-E= -0.000000095220 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.04841622128 IErMin= 8 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.454D-02-0.240D-02 0.290D-02 0.191D-01 0.187D+00 Coeff-Com: 0.346D+00 0.452D+00 Coeff: 0.273D-03-0.454D-02-0.240D-02 0.290D-02 0.191D-01 0.187D+00 Coeff: 0.346D+00 0.452D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.92D-05 DE=-9.52D-08 OVMax= 4.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.99D-01 1.06D+00 4.23D-01 8.73D-01 6.88D-01 CP: 8.14D-01 6.33D-01 5.69D-01 E= -3496.04841623946 Delta-E= -0.000000018186 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.04841623946 IErMin= 9 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04-0.136D-02-0.572D-03-0.226D-02 0.293D-03 0.343D-01 Coeff-Com: 0.948D-01 0.232D+00 0.642D+00 Coeff: 0.993D-04-0.136D-02-0.572D-03-0.226D-02 0.293D-03 0.343D-01 Coeff: 0.948D-01 0.232D+00 0.642D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=6.19D-06 DE=-1.82D-08 OVMax= 9.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 9.99D-01 1.06D+00 4.23D-01 8.73D-01 6.88D-01 CP: 8.18D-01 6.47D-01 6.18D-01 7.42D-01 E= -3496.04841624051 Delta-E= -0.000000001046 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.04841624051 IErMin=10 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.253D-03-0.489D-04-0.152D-02-0.176D-02-0.841D-03 Coeff-Com: 0.157D-01 0.822D-01 0.363D+00 0.544D+00 Coeff: 0.253D-04-0.253D-03-0.489D-04-0.152D-02-0.176D-02-0.841D-03 Coeff: 0.157D-01 0.822D-01 0.363D+00 0.544D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.52D-06 DE=-1.05D-09 OVMax= 4.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.06D+00 4.23D-01 8.73D-01 6.88D-01 CP: 8.17D-01 6.49D-01 6.33D-01 7.90D-01 6.59D-01 E= -3496.04841624045 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.04841624051 IErMin=11 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05 0.188D-04 0.400D-04-0.567D-03-0.986D-03-0.455D-02 Coeff-Com: -0.252D-02 0.182D-01 0.125D+00 0.297D+00 0.569D+00 Coeff: 0.259D-05 0.188D-04 0.400D-04-0.567D-03-0.986D-03-0.455D-02 Coeff: -0.252D-02 0.182D-01 0.125D+00 0.297D+00 0.569D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=7.04D-07 DE= 6.55D-11 OVMax= 2.15D-06 SCF Done: E(RB3LYP) = -3496.04841624 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0075 KE= 3.470013318521D+03 PE=-2.599681324926D+04 EE= 1.011798952016D+04 Leave Link 502 at Thu Oct 23 06:52:22 2014, MaxMem= 1048576000 cpu: 2362.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:52:23 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:52:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 608.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43684978D+00 8.35775547D-01-1.67698097D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174237 -0.002109318 -0.000520030 2 6 0.000814229 -0.000371794 0.000523622 3 6 0.000974243 0.001851802 -0.000106905 4 6 0.001693493 -0.000767410 0.002414568 5 6 -0.000718045 -0.001323016 -0.001687727 6 1 -0.000889227 -0.000983384 -0.001818473 7 1 -0.001695909 0.001591184 -0.000786636 8 1 -0.001084293 0.000983610 0.000647996 9 1 -0.001020166 -0.001968875 0.000708000 10 8 0.003447207 0.002072418 -0.002639682 11 8 0.000484593 0.002853373 -0.001864329 12 8 -0.000764341 -0.000117528 -0.000864831 13 1 0.000091007 0.000229571 0.002838800 14 8 0.001801571 -0.002547025 0.000046340 15 1 -0.001484262 0.002729752 -0.001144115 16 6 -0.003646508 -0.001067284 -0.001590990 17 8 0.001848768 0.001751104 0.001231952 18 8 0.001574501 0.003260898 0.001253513 19 6 -0.000690973 -0.001008800 0.001218732 20 1 0.000056158 -0.000663364 0.000366835 21 1 0.000719826 -0.000214136 0.000397681 22 1 0.000932375 0.000640157 0.000152713 23 6 0.000169225 -0.002602915 -0.001669935 24 6 -0.001022864 0.000791579 -0.002672258 25 6 0.003234239 -0.000413975 0.000016113 26 6 0.001284609 0.000048142 0.001304551 27 6 0.000261359 -0.000462482 0.004226627 28 1 0.001300460 -0.001667584 -0.000030965 29 1 0.000428475 -0.001632132 0.000740620 30 1 -0.000019588 -0.001690713 -0.001039869 31 1 -0.002496692 -0.000220727 -0.000919328 32 1 -0.001968886 0.001842676 0.001353467 33 8 0.002905121 0.004564454 0.001497193 34 8 -0.000060784 -0.003474472 -0.001941493 35 8 0.003263503 -0.001504178 0.000273401 36 1 -0.004964513 0.002964340 0.000228885 37 8 0.000736655 -0.002280144 0.001214836 38 1 -0.000296552 0.002680474 -0.001178560 39 6 0.001401196 0.001551269 0.008571396 40 8 -0.000968246 0.002750604 -0.005612963 41 8 0.000476709 0.000730113 -0.003979184 42 6 0.000189176 0.001143945 0.000814055 43 6 -0.000769057 0.002810720 -0.001140254 44 6 -0.001309571 0.000104899 -0.000068387 45 6 -0.002162603 -0.000644157 0.003175900 46 6 -0.000674778 -0.000190049 0.004973505 47 1 0.000843230 0.002064662 -0.002217469 48 1 0.001013128 -0.001540429 -0.000303254 49 1 -0.000798852 0.000066021 -0.002982839 50 1 -0.002428967 0.001475047 -0.004773309 51 1 0.000124328 -0.001603923 0.001829158 52 8 -0.003245740 -0.001927633 0.004104533 53 8 0.000894545 -0.000129753 -0.000393872 54 8 0.005006061 0.001085430 -0.000138494 55 1 -0.003883439 -0.000863860 -0.000993704 56 8 -0.000635554 0.000067008 0.003547954 57 1 0.000027155 0.001374852 -0.002353654 58 6 -0.000900933 -0.005936003 0.003316731 59 8 -0.000881359 -0.001721043 0.001584436 60 8 0.001197953 0.001493027 -0.002108778 61 6 0.001223595 0.003874571 -0.004251951 62 1 -0.000580166 0.001138280 -0.001192023 63 1 0.000859962 -0.002577262 -0.001819697 64 1 0.001065065 0.000061326 0.000083797 65 6 -0.001052508 0.001034941 0.000074382 66 6 -0.000665442 -0.001744272 0.000100780 67 6 -0.000083181 -0.000137258 0.001344472 68 6 -0.002520883 0.000254677 0.000820294 69 6 -0.000242084 0.001999479 0.000169832 70 1 0.001502611 -0.001132407 0.001253378 71 1 -0.001591205 0.001545844 -0.000793372 72 1 0.001221147 -0.001169499 0.001354370 73 1 -0.000980579 -0.001947037 -0.000414750 74 1 0.000672235 0.001780672 -0.000314983 75 8 0.001410918 0.000432741 0.001850227 76 8 0.003944763 0.001242602 -0.001880723 77 1 -0.002393809 -0.001127744 0.000222093 78 8 0.001108021 -0.001551369 0.001476065 79 1 -0.001699065 0.001432514 -0.001945636 80 8 -0.000654452 0.001259578 -0.002044813 81 1 0.001927259 -0.001784830 0.000240932 82 6 -0.002297378 -0.001058336 0.002871484 83 8 0.003424056 0.000453163 -0.004410479 84 8 -0.000487359 0.000999840 -0.000513470 85 6 -0.000078963 -0.000108211 0.000288290 86 1 -0.000100877 0.000124032 0.000059056 87 1 0.000192803 0.000192964 0.000733593 88 1 -0.000050693 -0.000093261 0.000069522 89 6 -0.000236035 -0.000763282 0.000106414 90 1 0.000708214 -0.000355534 -0.000009047 91 1 -0.000054758 0.000061959 -0.000114602 92 1 0.000043687 0.000187127 0.000419947 93 19 -0.001073062 -0.006451030 0.001134793 ------------------------------------------------------------------- Cartesian Forces: Max 0.008571396 RMS 0.001887958 Leave Link 716 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011394307 RMS 0.001457975 Search for a local minimum. Step number 11 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14580D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.09D-03 DEPred=-4.23D-03 R= 2.57D-01 Trust test= 2.57D-01 RLast= 4.75D-01 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00312 0.00327 0.00352 0.00392 Eigenvalues --- 0.00503 0.00554 0.00566 0.00635 0.00781 Eigenvalues --- 0.00798 0.00827 0.00883 0.01052 0.01115 Eigenvalues --- 0.01220 0.01286 0.01315 0.01347 0.01403 Eigenvalues --- 0.01442 0.01472 0.01503 0.01505 0.01562 Eigenvalues --- 0.01567 0.01576 0.01588 0.01594 0.01623 Eigenvalues --- 0.01638 0.01656 0.01680 0.01692 0.01714 Eigenvalues --- 0.01752 0.01855 0.01999 0.02057 0.02101 Eigenvalues --- 0.02247 0.02312 0.02381 0.02627 0.02750 Eigenvalues --- 0.02907 0.02970 0.03225 0.03240 0.03387 Eigenvalues --- 0.03513 0.03533 0.04021 0.04169 0.04260 Eigenvalues --- 0.04312 0.04372 0.04441 0.04488 0.04548 Eigenvalues --- 0.04594 0.04695 0.04746 0.04812 0.04829 Eigenvalues --- 0.04846 0.04906 0.04977 0.05022 0.05055 Eigenvalues --- 0.05171 0.05279 0.05297 0.05449 0.05514 Eigenvalues --- 0.05586 0.05708 0.05813 0.05889 0.06181 Eigenvalues --- 0.06192 0.06263 0.06327 0.06391 0.06421 Eigenvalues --- 0.06497 0.06575 0.06788 0.06836 0.06903 Eigenvalues --- 0.06937 0.07039 0.07083 0.07184 0.07287 Eigenvalues --- 0.07333 0.07461 0.07570 0.07780 0.07839 Eigenvalues --- 0.08017 0.08203 0.08437 0.08778 0.09037 Eigenvalues --- 0.09099 0.09563 0.09866 0.10356 0.10361 Eigenvalues --- 0.10369 0.10419 0.10753 0.10765 0.10774 Eigenvalues --- 0.10950 0.11028 0.11305 0.11568 0.12046 Eigenvalues --- 0.12914 0.12983 0.13215 0.13420 0.13853 Eigenvalues --- 0.14033 0.14544 0.14784 0.15092 0.15567 Eigenvalues --- 0.15844 0.15907 0.15929 0.15983 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16011 0.16071 0.16243 0.16349 0.16860 Eigenvalues --- 0.16998 0.17060 0.17394 0.17637 0.17766 Eigenvalues --- 0.17959 0.18288 0.18682 0.19363 0.19860 Eigenvalues --- 0.20086 0.20371 0.20700 0.20759 0.21163 Eigenvalues --- 0.23435 0.23486 0.24448 0.24750 0.24771 Eigenvalues --- 0.24915 0.24989 0.24999 0.25000 0.25006 Eigenvalues --- 0.25110 0.25217 0.25422 0.25589 0.25621 Eigenvalues --- 0.25878 0.26156 0.26476 0.26566 0.26735 Eigenvalues --- 0.26913 0.27185 0.27795 0.28283 0.28871 Eigenvalues --- 0.29008 0.29316 0.29727 0.30195 0.31395 Eigenvalues --- 0.31441 0.31468 0.31493 0.31545 0.31567 Eigenvalues --- 0.31677 0.31714 0.31777 0.31807 0.31878 Eigenvalues --- 0.31913 0.31926 0.31957 0.32008 0.32022 Eigenvalues --- 0.32108 0.32200 0.32563 0.33723 0.34017 Eigenvalues --- 0.34020 0.34094 0.34165 0.34189 0.34223 Eigenvalues --- 0.34225 0.34238 0.34271 0.34367 0.34435 Eigenvalues --- 0.34461 0.34843 0.35122 0.37783 0.39648 Eigenvalues --- 0.39883 0.40193 0.40551 0.41073 0.41201 Eigenvalues --- 0.41503 0.41745 0.42040 0.42393 0.42826 Eigenvalues --- 0.43068 0.43390 0.43597 0.44105 0.44280 Eigenvalues --- 0.44373 0.44657 0.45034 0.45184 0.45603 Eigenvalues --- 0.45683 0.45920 0.46070 0.48501 0.51007 Eigenvalues --- 0.53491 0.53828 0.54400 0.54964 0.55745 Eigenvalues --- 0.56343 0.56646 0.57054 0.57541 0.57715 Eigenvalues --- 0.57834 0.58031 0.58130 0.71026 0.94748 Eigenvalues --- 0.96792 0.96996 1.00977 RFO step: Lambda=-3.66583910D-03 EMin= 2.98971631D-03 Quartic linear search produced a step of -0.41041. Iteration 1 RMS(Cart)= 0.08367991 RMS(Int)= 0.00124863 Iteration 2 RMS(Cart)= 0.00337012 RMS(Int)= 0.00009121 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00009121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009121 ITry= 1 IFail=0 DXMaxC= 3.89D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52795 0.00197 0.00137 0.00166 0.00301 2.53096 R2 2.59345 0.00059 0.00173 0.00126 0.00306 2.59651 R3 2.84928 0.00192 0.00112 0.00280 0.00390 2.85318 R4 2.89142 0.00077 0.00246 0.00067 0.00311 2.89454 R5 2.05842 0.00230 0.00390 0.00211 0.00600 2.06442 R6 2.70790 -0.00024 -0.00294 0.00064 -0.00233 2.70556 R7 2.66439 -0.00048 -0.00201 -0.00147 -0.00344 2.66095 R8 2.91575 -0.00036 0.00022 -0.00101 -0.00078 2.91497 R9 2.06483 0.00222 0.00346 0.00202 0.00548 2.07031 R10 2.70400 -0.00094 -0.00128 -0.00040 -0.00168 2.70232 R11 2.84916 -0.00094 -0.00047 -0.00080 -0.00129 2.84787 R12 2.05992 0.00244 0.00371 0.00306 0.00677 2.06669 R13 2.69250 -0.00063 -0.00281 -0.00068 -0.00349 2.68901 R14 2.04339 0.00154 0.00215 0.00168 0.00383 2.04723 R15 6.17462 -0.00206 0.02392 -0.08913 -0.06531 6.10930 R16 2.70417 -0.00090 -0.00179 -0.00024 -0.00205 2.70212 R17 5.87595 -0.00153 0.01991 -0.08419 -0.06426 5.81169 R18 1.85129 -0.00270 -0.00249 -0.00255 -0.00503 1.84626 R19 1.83924 -0.00290 -0.00281 -0.00246 -0.00527 1.83397 R20 2.56992 -0.00071 -0.00019 -0.00283 -0.00294 2.56698 R21 2.27812 -0.00001 0.00124 -0.00068 0.00055 2.27867 R22 2.72976 -0.00233 -0.00336 -0.00245 -0.00579 2.72397 R23 6.56968 0.00146 -0.01509 0.05767 0.04261 6.61228 R24 2.06681 -0.00001 0.00016 0.00002 0.00018 2.06699 R25 2.06263 0.00013 0.00030 -0.00010 0.00020 2.06284 R26 2.06683 -0.00013 0.00008 0.00044 0.00052 2.06735 R27 6.31105 0.00029 -0.01519 0.05336 0.03815 6.34921 R28 2.87951 0.00311 0.00489 0.00426 0.00916 2.88868 R29 2.06965 0.00157 0.00371 0.00010 0.00381 2.07346 R30 2.71091 -0.00093 -0.00265 0.00270 0.00005 2.71096 R31 2.88337 0.00321 0.00202 0.00512 0.00713 2.89050 R32 2.89584 -0.00108 -0.00002 0.00179 0.00178 2.89762 R33 2.06220 0.00257 0.00281 0.00502 0.00783 2.07003 R34 2.70332 -0.00404 -0.00388 -0.00105 -0.00492 2.69840 R35 2.68761 -0.00610 -0.00910 0.00053 -0.00857 2.67904 R36 2.95312 -0.00100 0.00329 -0.00694 -0.00364 2.94947 R37 2.07759 0.00160 0.00261 0.00228 0.00489 2.08248 R38 2.67083 -0.00166 -0.00265 -0.00019 -0.00284 2.66799 R39 2.91931 0.00238 0.00355 0.00471 0.00824 2.92755 R40 2.07213 0.00189 0.00352 0.00241 0.00593 2.07806 R41 2.67472 -0.00028 -0.00128 -0.00135 -0.00263 2.67209 R42 2.06191 0.00263 0.00331 0.00312 0.00643 2.06834 R43 6.14758 -0.00139 0.00960 -0.08192 -0.07230 6.07527 R44 2.71926 -0.00257 -0.00239 0.00051 -0.00188 2.71738 R45 1.86755 -0.00501 -0.00592 0.00095 -0.00497 1.86258 R46 1.83899 -0.00288 -0.00305 -0.00204 -0.00509 1.83390 R47 2.50192 0.00322 0.00347 0.00241 0.00588 2.50781 R48 2.30726 -0.00038 0.00043 -0.00046 -0.00004 2.30722 R49 2.74301 -0.00103 -0.00195 -0.00065 -0.00260 2.74041 R50 2.92189 -0.00258 -0.00235 -0.00173 -0.00409 2.91781 R51 2.06094 0.00301 0.00385 0.00368 0.00753 2.06848 R52 2.67498 0.00109 0.00059 0.00112 0.00173 2.67671 R53 2.90417 -0.00500 -0.00585 0.00065 -0.00520 2.89897 R54 2.90429 0.00224 0.00342 0.00257 0.00595 2.91024 R55 2.06339 0.00236 0.00406 0.00158 0.00564 2.06903 R56 2.69870 0.00015 -0.00130 0.00291 0.00160 2.70030 R57 2.66346 0.00163 0.00092 0.00417 0.00508 2.66854 R58 2.90781 0.00119 0.00090 0.00430 0.00521 2.91301 R59 2.07016 0.00186 0.00345 0.00295 0.00639 2.07656 R60 2.66851 0.00121 0.00123 0.00001 0.00124 2.66976 R61 2.95852 -0.00293 -0.00387 0.00082 -0.00304 2.95548 R62 2.05434 0.00291 0.00460 0.00311 0.00771 2.06204 R63 2.70098 -0.00097 -0.00369 0.00084 -0.00285 2.69813 R64 2.04111 0.00550 0.00680 0.00539 0.01219 2.05330 R65 2.70222 0.00018 0.00144 0.00014 0.00158 2.70380 R66 1.85378 -0.00408 -0.00417 -0.00109 -0.00525 1.84853 R67 1.84257 -0.00240 -0.00355 -0.00057 -0.00412 1.83844 R68 2.54114 -0.00581 -0.00320 0.00073 -0.00247 2.53867 R69 2.30929 0.00176 0.00171 -0.00027 0.00144 2.31073 R70 2.76744 -0.00646 -0.00695 -0.00141 -0.00836 2.75907 R71 2.06160 -0.00020 -0.00010 0.00024 0.00014 2.06174 R72 2.04587 0.00310 0.00359 0.00016 0.00375 2.04962 R73 2.05874 0.00090 0.00175 -0.00039 0.00136 2.06010 R74 2.88988 0.00138 0.00180 0.00336 0.00517 2.89505 R75 2.07209 0.00225 0.00329 0.00253 0.00582 2.07791 R76 2.69903 0.00059 -0.00045 0.00321 0.00276 2.70179 R77 2.89117 0.00096 0.00206 0.00044 0.00251 2.89367 R78 2.89451 0.00256 0.00358 0.00356 0.00713 2.90164 R79 2.06314 0.00185 0.00300 0.00246 0.00546 2.06861 R80 2.68233 -0.00123 -0.00222 -0.00209 -0.00431 2.67802 R81 2.66892 -0.00011 -0.00184 0.00211 0.00027 2.66920 R82 2.90613 0.00139 0.00259 0.00212 0.00471 2.91084 R83 2.06455 0.00230 0.00320 0.00332 0.00651 2.07107 R84 2.66588 -0.00040 -0.00078 -0.00161 -0.00239 2.66348 R85 2.91745 -0.00009 0.00352 -0.00122 0.00231 2.91976 R86 2.06524 0.00216 0.00337 0.00208 0.00545 2.07069 R87 2.68675 -0.00155 -0.00146 -0.00386 -0.00532 2.68143 R88 2.06918 0.00206 0.00319 0.00276 0.00594 2.07513 R89 1.83985 -0.00264 -0.00335 -0.00127 -0.00462 1.83523 R90 1.84355 -0.00290 -0.00318 -0.00178 -0.00496 1.83859 R91 1.83990 -0.00257 -0.00258 -0.00222 -0.00480 1.83510 R92 2.51032 0.00384 0.00306 0.00301 0.00607 2.51639 R93 2.30134 0.00034 0.00017 0.00008 0.00024 2.30158 R94 2.73461 -0.00109 -0.00220 -0.00075 -0.00295 2.73166 R95 2.06372 0.00009 0.00017 0.00007 0.00024 2.06396 R96 2.05725 0.00026 0.00029 0.00039 0.00069 2.05794 R97 2.06378 0.00007 0.00020 0.00003 0.00022 2.06401 R98 2.05506 0.00053 0.00069 0.00068 0.00137 2.05643 R99 2.06300 0.00010 0.00026 0.00015 0.00041 2.06340 R100 2.06308 0.00036 0.00047 0.00007 0.00054 2.06362 A1 2.16784 -0.00017 0.00000 0.00108 0.00111 2.16895 A2 2.25581 -0.00047 -0.00112 -0.00275 -0.00391 2.25190 A3 1.85861 0.00062 0.00119 0.00166 0.00286 1.86147 A4 1.96040 0.00004 0.00080 -0.00075 0.00002 1.96042 A5 1.94561 -0.00001 -0.00010 0.00073 0.00053 1.94614 A6 1.95854 0.00023 0.00091 -0.00523 -0.00430 1.95424 A7 1.89409 0.00031 0.00013 0.00341 0.00363 1.89773 A8 1.93816 -0.00016 -0.00029 0.00675 0.00648 1.94464 A9 1.75622 -0.00046 -0.00174 -0.00491 -0.00668 1.74954 A10 1.92275 0.00033 -0.00171 -0.00338 -0.00509 1.91767 A11 1.90114 -0.00021 0.00265 -0.00076 0.00192 1.90306 A12 1.91666 0.00013 0.00008 0.00135 0.00144 1.91809 A13 1.88772 0.00001 0.00094 0.00590 0.00682 1.89454 A14 1.89906 -0.00078 -0.00456 0.00282 -0.00171 1.89735 A15 1.93638 0.00051 0.00254 -0.00593 -0.00339 1.93299 A16 1.88934 -0.00015 -0.00353 0.00038 -0.00315 1.88619 A17 1.86678 0.00012 -0.00274 0.00816 0.00542 1.87219 A18 1.94968 -0.00046 0.00339 -0.00860 -0.00521 1.94447 A19 1.91102 -0.00001 0.00006 0.00334 0.00344 1.91445 A20 1.99599 0.00048 0.00158 -0.00088 0.00065 1.99664 A21 1.84643 0.00001 0.00100 -0.00147 -0.00047 1.84596 A22 2.08021 0.00018 -0.00063 0.00349 0.00284 2.08306 A23 2.10265 0.00037 0.00121 -0.00069 0.00053 2.10318 A24 2.09837 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0.00670 0.99513 D288 -0.96711 0.00030 -0.00720 0.02520 0.01800 -0.94912 D289 1.21359 0.00013 -0.00922 0.02639 0.01717 1.23076 D290 -2.99985 0.00025 -0.00740 0.02415 0.01676 -2.98309 D291 -1.15535 -0.00034 -0.00487 -0.00091 -0.00578 -1.16112 D292 0.93190 -0.00010 -0.00618 0.00720 0.00101 0.93292 D293 3.00693 0.00036 -0.00123 0.00134 0.00012 3.00704 D294 3.04542 -0.00033 -0.00189 -0.00997 -0.01186 3.03356 D295 -1.15052 -0.00009 -0.00320 -0.00186 -0.00507 -1.15559 D296 0.92451 0.00037 0.00175 -0.00772 -0.00597 0.91854 D297 1.02047 0.00002 -0.00394 -0.00338 -0.00731 1.01316 D298 3.10772 0.00026 -0.00525 0.00473 -0.00052 3.10720 D299 -1.10045 0.00072 -0.00030 -0.00112 -0.00141 -1.10186 D300 0.68901 -0.00004 0.00376 -0.00606 -0.00229 0.68672 D301 -1.46479 0.00008 0.00288 -0.00138 0.00150 -1.46329 D302 2.76470 0.00033 0.00259 -0.00001 0.00257 2.76727 D303 -3.12915 0.00031 0.00147 0.01719 0.01857 -3.11058 D304 0.04863 -0.00040 -0.00385 -0.01370 -0.01746 0.03117 D305 1.04679 0.00020 -0.00032 0.00332 0.00300 1.04979 D306 3.13358 0.00000 -0.00064 0.00181 0.00117 3.13475 D307 -1.06073 -0.00014 -0.00103 0.00060 -0.00043 -1.06116 Item Value Threshold Converged? Maximum Force 0.011394 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.388846 0.001800 NO RMS Displacement 0.083268 0.001200 NO Predicted change in Energy=-3.242423D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.370858 0.935573 1.946355 2 6 0 -5.260936 -0.616165 0.077126 3 6 0 -6.347170 0.285738 -0.516881 4 6 0 -7.384862 0.640913 0.567766 5 6 0 -6.652512 1.259124 1.730781 6 1 0 -6.856678 -0.252418 -1.323755 7 1 0 -8.071098 1.373205 0.133150 8 1 0 -7.142270 2.004829 2.345352 9 1 0 -5.634378 -1.615353 0.312931 10 8 0 -4.694836 -0.045451 1.261882 11 8 0 -4.118031 -0.674709 -0.743319 12 8 0 -5.761834 1.495544 -1.005417 13 1 0 -5.481222 1.310706 -1.922814 14 8 0 -8.185829 -0.484695 0.908771 15 1 0 -7.745148 -0.977595 1.619201 16 6 0 -4.377716 1.565292 2.893319 17 8 0 -4.172646 2.905938 2.816934 18 8 0 -3.639614 0.901610 3.577960 19 6 0 -5.028174 3.849213 2.141567 20 1 0 -5.839013 4.158249 2.807483 21 1 0 -4.394816 4.714018 1.935226 22 1 0 -5.451184 3.441888 1.218544 23 6 0 -2.868366 -0.999025 -2.669714 24 6 0 -1.471211 -1.503971 -0.748732 25 6 0 -1.888307 -2.937498 -1.098322 26 6 0 -3.429565 -2.988383 -1.339184 27 6 0 -3.971714 -1.615650 -1.810016 28 1 0 -2.504576 -1.741938 -3.390582 29 1 0 -1.655570 -3.572269 -0.228091 30 1 0 -3.584685 -3.702992 -2.160484 31 1 0 -4.906291 -1.732701 -2.367541 32 1 0 -1.989201 -1.194056 0.165362 33 8 0 -1.797740 -0.598069 -1.803108 34 8 0 -0.089721 -1.382198 -0.454626 35 8 0 -1.249839 -3.391212 -2.272966 36 1 0 -0.276570 -3.412816 -2.118847 37 8 0 -4.154359 -3.355386 -0.181858 38 1 0 -3.970472 -4.286583 0.020245 39 6 0 -3.281162 0.251629 -3.447600 40 8 0 -2.304833 0.638214 -4.259054 41 8 0 -4.379408 0.782860 -3.399511 42 6 0 1.449861 0.431678 -0.696433 43 6 0 3.306802 -0.909753 0.117896 44 6 0 3.295253 -1.453728 -1.322818 45 6 0 1.888617 -1.829941 -1.828845 46 6 0 0.808498 -0.781839 -1.403595 47 1 0 2.030113 0.999483 -1.430624 48 1 0 3.917570 -2.359216 -1.340788 49 1 0 1.966828 -1.844423 -2.917127 50 1 0 0.245599 -0.436836 -2.266572 51 1 0 3.183119 -1.725269 0.837898 52 8 0 2.261673 0.025657 0.390975 53 8 0 4.524744 -0.237839 0.361347 54 8 0 3.785092 -0.485909 -2.227979 55 1 0 4.735737 -0.390153 -2.018275 56 8 0 1.495109 -3.151820 -1.459564 57 1 0 1.289839 -3.137342 -0.508714 58 6 0 0.304839 1.347267 -0.244776 59 8 0 -0.221759 1.385534 0.990528 60 8 0 -0.275559 2.012018 -1.091208 61 6 0 0.193088 0.647981 2.180332 62 1 0 -0.675244 0.697472 2.839029 63 1 0 0.444612 -0.377782 1.933489 64 1 0 1.037689 1.163804 2.637524 65 6 0 6.893429 -0.447715 0.812137 66 6 0 6.892903 1.259559 2.471508 67 6 0 5.481293 0.882755 2.943818 68 6 0 5.209533 -0.607698 2.665640 69 6 0 5.482331 -0.919497 1.177148 70 1 0 7.605240 -1.046168 1.398875 71 1 0 4.771809 1.474424 2.354166 72 1 0 5.877294 -1.221376 3.280612 73 1 0 5.421909 -2.003490 1.012365 74 1 0 7.041482 2.342785 2.524650 75 8 0 7.086807 0.938279 1.104948 76 8 0 7.792179 0.578376 3.321442 77 1 0 8.683202 0.941108 3.188558 78 8 0 5.273842 1.246249 4.289700 79 1 0 5.992318 0.839185 4.804189 80 8 0 3.892870 -0.989872 3.031370 81 1 0 3.301766 -0.261291 2.780793 82 6 0 7.272358 -0.629676 -0.660302 83 8 0 8.549029 -0.301561 -0.849125 84 8 0 6.534386 -1.016266 -1.548747 85 6 0 9.036567 -0.387334 -2.207252 86 1 0 8.465121 0.280725 -2.855363 87 1 0 10.079516 -0.078084 -2.156516 88 1 0 8.951822 -1.412418 -2.574643 89 6 0 -2.577055 1.767948 -5.126564 90 1 0 -1.649627 1.937819 -5.669924 91 1 0 -3.391499 1.520635 -5.810505 92 1 0 -2.847893 2.645251 -4.535382 93 19 0 -2.781992 2.056220 -0.279442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938133 0.0262402 0.0234734 Leave Link 202 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8928.2679566595 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 06:53:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.77D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 750 761 768 775 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 06:53:42 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 06:53:43 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.002520 -0.015115 0.006844 Rot= 0.999999 -0.001159 -0.000178 -0.000301 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81632413464 Leave Link 401 at Thu Oct 23 06:54:01 2014, MaxMem= 1048576000 cpu: 146.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01537526770 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01537526770 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.895 Goal= None Shift= 0.000 GapD= 0.895 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.68D-04 MaxDP=1.61D-02 OVMax= 1.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.68D-04 CP: 1.00D+00 E= -3496.05025764428 Delta-E= -0.034882376576 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05025764428 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 1.91D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.481D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.23D-05 MaxDP=4.60D-03 DE=-3.49D-02 OVMax= 4.36D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.94D-05 CP: 1.00D+00 1.06D+00 E= -3496.05030827269 Delta-E= -0.000050628418 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05030827269 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.442D-01 0.612D+00 0.432D+00 Coeff-En: 0.000D+00 0.464D+00 0.536D+00 Coeff: -0.138D-01 0.511D+00 0.503D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=3.51D-03 DE=-5.06D-05 OVMax= 4.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 1.08D+00 3.87D-01 E= -3496.05070949602 Delta-E= -0.000401223322 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05070949602 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 4.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.170D-01 0.190D+00 0.317D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.161D+00 0.839D+00 Coeff: -0.169D-01 0.190D+00 0.316D+00 0.510D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.19D-03 DE=-4.01D-04 OVMax= 2.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.59D-06 CP: 1.00D+00 1.08D+00 5.34D-01 6.32D-01 E= -3496.05078897233 Delta-E= -0.000079476313 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05078897233 IErMin= 5 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-02 0.604D-01 0.162D+00 0.333D+00 0.452D+00 Coeff: -0.634D-02 0.604D-01 0.162D+00 0.333D+00 0.452D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=4.60D-04 DE=-7.95D-05 OVMax= 7.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.08D+00 5.39D-01 6.76D-01 6.12D-01 E= -3496.05079457087 Delta-E= -0.000005598540 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05079457087 IErMin= 6 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-03-0.596D-04 0.330D-01 0.914D-01 0.240D+00 0.636D+00 Coeff: -0.537D-03-0.596D-04 0.330D-01 0.914D-01 0.240D+00 0.636D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=8.90D-05 DE=-5.60D-06 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 1.00D+00 1.08D+00 5.43D-01 6.91D-01 6.52D-01 CP: 7.20D-01 E= -3496.05079492242 Delta-E= -0.000000351554 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05079492242 IErMin= 7 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 4.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.560D-02 0.340D-02 0.195D-01 0.911D-01 0.346D+00 Coeff-Com: 0.546D+00 Coeff: 0.262D-03-0.560D-02 0.340D-02 0.195D-01 0.911D-01 0.346D+00 Coeff: 0.546D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.20D-05 DE=-3.52D-07 OVMax= 5.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.08D+00 5.43D-01 6.92D-01 6.67D-01 CP: 7.62D-01 6.57D-01 E= -3496.05079496650 Delta-E= -0.000000044080 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05079496650 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 5.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.316D-02-0.161D-02 0.115D-02 0.257D-01 0.125D+00 Coeff-Com: 0.293D+00 0.559D+00 Coeff: 0.202D-03-0.316D-02-0.161D-02 0.115D-02 0.257D-01 0.125D+00 Coeff: 0.293D+00 0.559D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.15D-05 DE=-4.41D-08 OVMax= 3.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.47D-08 CP: 1.00D+00 1.08D+00 5.43D-01 6.92D-01 6.69D-01 CP: 7.73D-01 6.99D-01 7.12D-01 E= -3496.05079497090 Delta-E= -0.000000004395 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05079497090 IErMin= 9 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.107D-02-0.145D-02-0.216D-02 0.223D-02 0.249D-01 Coeff-Com: 0.980D-01 0.347D+00 0.532D+00 Coeff: 0.821D-04-0.107D-02-0.145D-02-0.216D-02 0.223D-02 0.249D-01 Coeff: 0.980D-01 0.347D+00 0.532D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=4.67D-06 DE=-4.39D-09 OVMax= 1.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.08D+00 5.43D-01 6.93D-01 6.70D-01 CP: 7.76D-01 7.11D-01 8.11D-01 6.56D-01 E= -3496.05079497167 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05079497167 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.114D-03-0.569D-03-0.140D-02-0.265D-02-0.497D-02 Coeff-Com: 0.106D-01 0.111D+00 0.309D+00 0.579D+00 Coeff: 0.155D-04-0.114D-03-0.569D-03-0.140D-02-0.265D-02-0.497D-02 Coeff: 0.106D-01 0.111D+00 0.309D+00 0.579D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.50D-06 DE=-7.75D-10 OVMax= 4.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.08D+00 5.43D-01 6.93D-01 6.70D-01 CP: 7.77D-01 7.17D-01 8.22D-01 7.36D-01 7.24D-01 E= -3496.05079497192 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05079497192 IErMin=11 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.724D-04-0.148D-03-0.542D-03-0.183D-02-0.602D-02 Coeff-Com: -0.631D-02 0.202D-01 0.114D+00 0.342D+00 0.539D+00 Coeff: -0.135D-05 0.724D-04-0.148D-03-0.542D-03-0.183D-02-0.602D-02 Coeff: -0.631D-02 0.202D-01 0.114D+00 0.342D+00 0.539D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=7.30D-07 DE=-2.49D-10 OVMax= 9.27D-07 SCF Done: E(RB3LYP) = -3496.05079497 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470027935899D+03 PE=-2.602766026997D+04 EE= 1.013331358244D+04 Leave Link 502 at Thu Oct 23 06:58:51 2014, MaxMem= 1048576000 cpu: 2310.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 06:58:51 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 06:58:51 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 Thu Oct 23 07:00:08 2014, MaxMem= 1048576000 cpu: 610.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.28309104D+00 9.59319855D-01-1.48024298D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873306 -0.001893564 0.000592731 2 6 0.000083878 -0.001080804 0.000141938 3 6 -0.000094836 0.000764735 0.000349397 4 6 0.000492379 0.000589022 0.000387325 5 6 -0.000050689 -0.000010764 -0.000542157 6 1 -0.000231548 -0.000336459 0.000043521 7 1 0.000317057 0.000634433 0.000044622 8 1 -0.000097179 0.000229949 0.000053496 9 1 -0.000135493 -0.000142287 0.000009468 10 8 0.001623818 0.004426136 0.000080609 11 8 -0.000528551 0.000818335 -0.002383449 12 8 -0.000137016 -0.000498657 -0.000630503 13 1 0.001044894 0.000418922 -0.000298892 14 8 0.000303300 -0.002304540 -0.000585273 15 1 -0.000706945 0.000893440 0.000620326 16 6 0.000647644 -0.000905761 -0.000482648 17 8 -0.000087419 0.001932082 -0.000162328 18 8 -0.000242462 -0.000434974 0.000659746 19 6 -0.001058314 0.000025467 0.001138340 20 1 -0.000143794 -0.000137255 -0.000084428 21 1 -0.000171130 0.000129511 -0.000002802 22 1 0.001075704 0.000601566 0.000199520 23 6 0.000552860 -0.000299485 0.000031775 24 6 -0.000630554 0.001274617 -0.001097781 25 6 0.000622667 0.000453367 0.000012314 26 6 0.000896046 0.000338080 0.000038417 27 6 0.000364575 0.000069204 0.000885571 28 1 0.000236191 0.000643420 0.000089977 29 1 -0.000063548 -0.000177361 -0.000341033 30 1 0.000148484 0.000121326 0.000038168 31 1 -0.000449564 -0.000306624 -0.000057907 32 1 0.000062831 -0.000549513 -0.000293447 33 8 -0.000919549 0.001756853 0.001168765 34 8 0.001790492 0.000631410 0.001562648 35 8 0.001387024 -0.000347045 -0.000495263 36 1 -0.001905688 -0.000409025 0.001430416 37 8 -0.000899270 0.000161078 0.000989176 38 1 -0.000054168 0.000305614 -0.000213774 39 6 -0.002829247 -0.004895424 -0.006062047 40 8 0.000796629 0.001227718 0.000547553 41 8 0.000247609 0.002759089 0.003433480 42 6 0.000842841 0.001386448 0.000766969 43 6 0.000135271 -0.000629066 -0.000470421 44 6 -0.000435309 0.000824452 -0.001543548 45 6 0.000979895 0.000348968 0.000718047 46 6 -0.001062959 -0.001592679 0.000263573 47 1 0.000403777 0.000251961 -0.000274022 48 1 -0.000312717 -0.000321153 0.000108663 49 1 -0.000259485 -0.000134728 -0.000158162 50 1 0.000983674 0.000733819 -0.000582727 51 1 0.000141836 0.000315062 -0.000001406 52 8 -0.001328741 -0.001274988 0.002043677 53 8 0.000323559 0.000010031 -0.000641680 54 8 0.000870628 0.000257140 0.000296611 55 1 -0.000280521 0.000518213 -0.000061655 56 8 0.001200107 0.000323323 0.000329398 57 1 -0.001210968 0.000039983 -0.000662765 58 6 -0.002475794 -0.002926160 -0.000769404 59 8 0.000541127 -0.001478725 0.001982074 60 8 0.004818929 0.001851121 -0.001564415 61 6 0.000046827 0.002359080 -0.002177542 62 1 0.000087154 -0.000194573 -0.000128727 63 1 -0.000095008 -0.001211264 -0.000828598 64 1 0.000848161 -0.000331560 0.000086631 65 6 0.000005730 -0.000487523 -0.000133356 66 6 0.000320459 -0.000162509 0.000258233 67 6 0.000171269 -0.000304436 -0.000086500 68 6 0.000154826 -0.000202704 -0.000002062 69 6 0.000136073 -0.000092388 0.000562404 70 1 -0.000162930 0.000030131 0.000574289 71 1 0.000151613 0.000025557 -0.000231784 72 1 0.000652878 0.000336354 0.000070857 73 1 -0.000329345 -0.000113728 -0.000336020 74 1 -0.000269724 0.000134616 -0.000135371 75 8 0.000355396 -0.000626006 -0.000541444 76 8 -0.000296134 0.000143818 0.000020456 77 1 -0.000475032 -0.000102282 -0.000148774 78 8 0.000343422 -0.000277577 0.000814005 79 1 -0.000110081 0.000314284 -0.000081456 80 8 -0.000962744 0.000605103 0.000567540 81 1 -0.000100908 -0.000122121 0.000270776 82 6 -0.001438181 0.003811391 -0.001200036 83 8 0.000869042 -0.001058937 -0.000367416 84 8 -0.000308464 -0.001316566 0.000489040 85 6 -0.000118136 -0.000025577 0.000535416 86 1 -0.000106383 0.000026861 0.000065231 87 1 0.000050278 -0.000022048 0.000000288 88 1 -0.000003088 -0.000013013 -0.000029392 89 6 0.000117955 -0.000624224 0.000503258 90 1 0.000075782 0.000053979 -0.000015338 91 1 -0.000074439 -0.000043464 0.000091734 92 1 0.000147076 0.000032570 0.000136022 93 19 -0.003942305 -0.005520095 0.000803260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062047 RMS 0.001110874 Leave Link 716 at Thu Oct 23 07:00:08 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 0.015026493 RMS 0.001191174 Search for a local minimum. Step number 12 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11912D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.38D-03 DEPred=-3.24D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 6.0000D-01 1.1476D+00 Trust test= 7.34D-01 RLast= 3.83D-01 DXMaxT set to 6.00D-01 ITU= 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00313 0.00328 0.00368 0.00391 Eigenvalues --- 0.00503 0.00551 0.00563 0.00637 0.00785 Eigenvalues --- 0.00795 0.00818 0.00848 0.01054 0.01167 Eigenvalues --- 0.01246 0.01291 0.01328 0.01391 0.01424 Eigenvalues --- 0.01448 0.01472 0.01505 0.01506 0.01551 Eigenvalues --- 0.01560 0.01576 0.01591 0.01594 0.01623 Eigenvalues --- 0.01650 0.01663 0.01683 0.01696 0.01714 Eigenvalues --- 0.01755 0.01873 0.02043 0.02063 0.02101 Eigenvalues --- 0.02248 0.02315 0.02370 0.02632 0.02743 Eigenvalues --- 0.02913 0.02970 0.03223 0.03268 0.03382 Eigenvalues --- 0.03495 0.03642 0.04015 0.04154 0.04270 Eigenvalues --- 0.04298 0.04375 0.04429 0.04505 0.04551 Eigenvalues --- 0.04638 0.04732 0.04757 0.04798 0.04810 Eigenvalues --- 0.04871 0.04917 0.04972 0.05029 0.05150 Eigenvalues --- 0.05181 0.05262 0.05287 0.05437 0.05555 Eigenvalues --- 0.05588 0.05740 0.05838 0.05894 0.06152 Eigenvalues --- 0.06226 0.06254 0.06327 0.06405 0.06450 Eigenvalues --- 0.06510 0.06599 0.06805 0.06843 0.06922 Eigenvalues --- 0.06974 0.07044 0.07103 0.07191 0.07263 Eigenvalues --- 0.07357 0.07460 0.07618 0.07784 0.07856 Eigenvalues --- 0.08003 0.08239 0.08463 0.08758 0.09049 Eigenvalues --- 0.09163 0.09455 0.09850 0.10348 0.10354 Eigenvalues --- 0.10360 0.10423 0.10737 0.10801 0.10806 Eigenvalues --- 0.10995 0.11030 0.11311 0.11575 0.11993 Eigenvalues --- 0.12836 0.12974 0.13267 0.13472 0.13840 Eigenvalues --- 0.14211 0.14501 0.14769 0.15044 0.15442 Eigenvalues --- 0.15837 0.15855 0.15938 0.15965 0.15985 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16008 0.16033 0.16141 0.16332 0.16817 Eigenvalues --- 0.17009 0.17147 0.17401 0.17626 0.17741 Eigenvalues --- 0.18070 0.18287 0.18941 0.19492 0.19849 Eigenvalues --- 0.20216 0.20424 0.20535 0.20903 0.21607 Eigenvalues --- 0.22381 0.23468 0.24493 0.24610 0.24801 Eigenvalues --- 0.24863 0.24944 0.24993 0.25000 0.25000 Eigenvalues --- 0.25118 0.25400 0.25435 0.25610 0.25618 Eigenvalues --- 0.25936 0.26108 0.26466 0.26569 0.26735 Eigenvalues --- 0.26906 0.26957 0.27974 0.28538 0.28902 Eigenvalues --- 0.29011 0.29285 0.29662 0.30180 0.30707 Eigenvalues --- 0.31439 0.31466 0.31474 0.31505 0.31567 Eigenvalues --- 0.31612 0.31697 0.31739 0.31777 0.31810 Eigenvalues --- 0.31881 0.31913 0.31927 0.31960 0.32011 Eigenvalues --- 0.32040 0.32110 0.33582 0.33932 0.34000 Eigenvalues --- 0.34017 0.34093 0.34160 0.34200 0.34223 Eigenvalues --- 0.34225 0.34237 0.34270 0.34336 0.34380 Eigenvalues --- 0.34461 0.34787 0.36040 0.37825 0.39613 Eigenvalues --- 0.39810 0.40029 0.40509 0.41057 0.41234 Eigenvalues --- 0.41384 0.41736 0.42090 0.42362 0.42936 Eigenvalues --- 0.43068 0.43407 0.43599 0.43940 0.44214 Eigenvalues --- 0.44392 0.44657 0.45031 0.45219 0.45614 Eigenvalues --- 0.45719 0.45975 0.46264 0.48415 0.50659 Eigenvalues --- 0.53054 0.53772 0.54144 0.54589 0.55780 Eigenvalues --- 0.56416 0.56700 0.57017 0.57512 0.57704 Eigenvalues --- 0.57816 0.58038 0.58134 0.75238 0.94765 Eigenvalues --- 0.96792 0.96982 1.00978 RFO step: Lambda=-5.94725159D-03 EMin= 2.80042649D-03 Quartic linear search produced a step of -0.15928. Iteration 1 RMS(Cart)= 0.06804320 RMS(Int)= 0.00158305 Iteration 2 RMS(Cart)= 0.00316389 RMS(Int)= 0.00015668 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00015664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015664 ITry= 1 IFail=0 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53096 0.00025 -0.00048 0.00430 0.00383 2.53479 R2 2.59651 -0.00077 -0.00049 0.00168 0.00126 2.59777 R3 2.85318 0.00004 -0.00062 0.00663 0.00607 2.85925 R4 2.89454 -0.00072 -0.00050 -0.00034 -0.00085 2.89369 R5 2.06442 0.00018 -0.00096 0.00621 0.00525 2.06968 R6 2.70556 0.00103 0.00037 -0.00210 -0.00185 2.70372 R7 2.66095 -0.00001 0.00055 -0.00668 -0.00617 2.65478 R8 2.91497 0.00007 0.00012 -0.00324 -0.00311 2.91186 R9 2.07031 0.00024 -0.00087 0.00603 0.00516 2.07547 R10 2.70232 0.00062 0.00027 0.00081 0.00108 2.70340 R11 2.84787 -0.00012 0.00021 -0.00186 -0.00164 2.84623 R12 2.06669 0.00021 -0.00108 0.00726 0.00618 2.07288 R13 2.68901 0.00135 0.00056 -0.00041 0.00015 2.68916 R14 2.04723 0.00023 -0.00061 0.00433 0.00372 2.05094 R15 6.10930 -0.00200 0.01040 -0.10472 -0.09427 6.01503 R16 2.70212 -0.00148 0.00033 -0.00527 -0.00498 2.69714 R17 5.81169 -0.00192 0.01024 -0.10449 -0.09425 5.71744 R18 1.84626 0.00050 0.00080 -0.00376 -0.00296 1.84330 R19 1.83397 -0.00032 0.00084 -0.00520 -0.00436 1.82961 R20 2.56698 0.00115 0.00047 -0.00415 -0.00363 2.56335 R21 2.27867 0.00047 -0.00009 0.00079 0.00071 2.27938 R22 2.72397 -0.00041 0.00092 -0.00483 -0.00399 2.71998 R23 6.61228 0.00121 -0.00679 0.06525 0.05842 6.67071 R24 2.06699 0.00002 -0.00003 -0.00002 -0.00005 2.06694 R25 2.06284 0.00000 -0.00003 0.00006 0.00003 2.06286 R26 2.06735 -0.00043 -0.00008 -0.00029 -0.00045 2.06690 R27 6.34921 0.00045 -0.00608 0.05442 0.04838 6.39758 R28 2.88868 -0.00005 -0.00146 0.00941 0.00790 2.89657 R29 2.07346 -0.00042 -0.00061 0.00272 0.00211 2.07557 R30 2.71096 0.00203 -0.00001 0.00305 0.00291 2.71386 R31 2.89050 -0.00013 -0.00114 0.00853 0.00740 2.89790 R32 2.89762 0.00067 -0.00028 0.00270 0.00245 2.90007 R33 2.07003 -0.00043 -0.00125 0.00573 0.00448 2.07451 R34 2.69840 0.00061 0.00078 -0.00451 -0.00377 2.69463 R35 2.67904 0.00482 0.00136 -0.00299 -0.00163 2.67742 R36 2.94947 0.00010 0.00058 -0.00559 -0.00497 2.94450 R37 2.08248 -0.00018 -0.00078 0.00421 0.00343 2.08591 R38 2.66799 -0.00077 0.00045 -0.00636 -0.00590 2.66208 R39 2.92755 -0.00126 -0.00131 0.00469 0.00339 2.93095 R40 2.07806 -0.00013 -0.00094 0.00534 0.00440 2.08246 R41 2.67209 0.00101 0.00042 -0.00049 -0.00007 2.67202 R42 2.06834 0.00045 -0.00102 0.00750 0.00648 2.07482 R43 6.07527 0.00066 0.01152 -0.05472 -0.04313 6.03215 R44 2.71738 0.00348 0.00030 0.00381 0.00411 2.72149 R45 1.86258 -0.00165 0.00079 -0.00949 -0.00870 1.85387 R46 1.83390 -0.00035 0.00081 -0.00503 -0.00422 1.82968 R47 2.50781 0.00019 -0.00094 0.00508 0.00414 2.51195 R48 2.30722 0.00111 0.00001 0.00104 0.00104 2.30826 R49 2.74041 -0.00094 0.00041 -0.00151 -0.00109 2.73932 R50 2.91781 0.00109 0.00065 -0.00354 -0.00284 2.91497 R51 2.06848 0.00053 -0.00120 0.00839 0.00719 2.07567 R52 2.67671 0.00033 -0.00028 0.00238 0.00201 2.67873 R53 2.89897 -0.00497 0.00083 -0.02091 -0.02008 2.87889 R54 2.91024 -0.00051 -0.00095 0.00469 0.00377 2.91401 R55 2.06903 -0.00025 -0.00090 0.00513 0.00424 2.07326 R56 2.70030 -0.00130 -0.00025 -0.00048 -0.00079 2.69950 R57 2.66854 -0.00067 -0.00081 0.00486 0.00405 2.67259 R58 2.91301 -0.00115 -0.00083 0.00148 0.00065 2.91367 R59 2.07656 0.00009 -0.00102 0.00630 0.00528 2.08184 R60 2.66976 0.00059 -0.00020 0.00394 0.00374 2.67350 R61 2.95548 -0.00001 0.00048 -0.00307 -0.00253 2.95295 R62 2.06204 0.00014 -0.00123 0.00815 0.00692 2.06896 R63 2.69813 -0.00042 0.00045 -0.00466 -0.00421 2.69392 R64 2.05330 0.00019 -0.00194 0.01466 0.01272 2.06602 R65 2.70380 -0.00072 -0.00025 0.00163 0.00138 2.70518 R66 1.84853 -0.00024 0.00084 -0.00528 -0.00445 1.84408 R67 1.83844 -0.00039 0.00066 -0.00442 -0.00377 1.83468 R68 2.53867 -0.00157 0.00039 -0.00848 -0.00809 2.53058 R69 2.31073 -0.00020 -0.00023 0.00150 0.00127 2.31200 R70 2.75907 -0.00255 0.00133 -0.01159 -0.01026 2.74882 R71 2.06174 -0.00016 -0.00002 -0.00068 -0.00070 2.06103 R72 2.04962 0.00131 -0.00060 0.00823 0.00763 2.05725 R73 2.06010 0.00054 -0.00022 0.00242 0.00221 2.06231 R74 2.89505 -0.00095 -0.00082 0.00153 0.00071 2.89576 R75 2.07791 0.00018 -0.00093 0.00614 0.00522 2.08313 R76 2.70179 -0.00080 -0.00044 0.00160 0.00117 2.70296 R77 2.89367 0.00007 -0.00040 0.00408 0.00368 2.89735 R78 2.90164 -0.00024 -0.00114 0.00663 0.00549 2.90713 R79 2.06861 0.00009 -0.00087 0.00530 0.00443 2.07304 R80 2.67802 0.00020 0.00069 -0.00445 -0.00377 2.67425 R81 2.66920 -0.00059 -0.00004 -0.00016 -0.00021 2.66899 R82 2.91084 0.00000 -0.00075 0.00482 0.00406 2.91491 R83 2.07107 0.00004 -0.00104 0.00643 0.00540 2.07646 R84 2.66348 0.00067 0.00038 -0.00042 -0.00004 2.66344 R85 2.91976 0.00120 -0.00037 0.00504 0.00468 2.92444 R86 2.07069 0.00025 -0.00087 0.00598 0.00512 2.07581 R87 2.68143 0.00107 0.00085 -0.00243 -0.00158 2.67984 R88 2.07513 0.00018 -0.00095 0.00623 0.00529 2.08042 R89 1.83523 -0.00045 0.00074 -0.00471 -0.00398 1.83125 R90 1.83859 -0.00026 0.00079 -0.00489 -0.00410 1.83449 R91 1.83510 -0.00010 0.00076 -0.00482 -0.00406 1.83104 R92 2.51639 0.00037 -0.00097 0.00572 0.00475 2.52114 R93 2.30158 0.00025 -0.00004 0.00058 0.00054 2.30212 R94 2.73166 -0.00059 0.00047 -0.00150 -0.00103 2.73063 R95 2.06396 0.00003 -0.00004 0.00008 0.00004 2.06400 R96 2.05794 0.00004 -0.00011 0.00050 0.00039 2.05833 R97 2.06401 0.00002 -0.00004 0.00003 0.00000 2.06400 R98 2.05643 0.00008 -0.00022 0.00133 0.00111 2.05755 R99 2.06340 0.00001 -0.00006 0.00020 0.00013 2.06354 R100 2.06362 0.00006 -0.00009 0.00048 0.00039 2.06402 A1 2.16895 0.00006 -0.00018 0.00175 0.00142 2.17038 A2 2.25190 0.00031 0.00062 -0.00099 -0.00046 2.25144 A3 1.86147 -0.00038 -0.00046 -0.00113 -0.00139 1.86008 A4 1.96042 0.00039 0.00000 0.00385 0.00384 1.96426 A5 1.94614 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-3.11950 D286 -1.04618 0.00006 -0.00066 0.00421 0.00355 -1.04264 D287 0.99513 -0.00017 -0.00107 0.01177 0.01070 1.00583 D288 -0.94912 0.00001 -0.00287 0.02321 0.02035 -0.92877 D289 1.23076 0.00016 -0.00273 0.02092 0.01819 1.24895 D290 -2.98309 0.00019 -0.00267 0.02242 0.01974 -2.96335 D291 -1.16112 0.00070 0.00092 -0.00736 -0.00644 -1.16757 D292 0.93292 -0.00054 -0.00016 -0.00780 -0.00796 0.92496 D293 3.00704 -0.00024 -0.00002 -0.00155 -0.00157 3.00547 D294 3.03356 0.00107 0.00189 -0.00144 0.00045 3.03401 D295 -1.15559 -0.00016 0.00081 -0.00189 -0.00107 -1.15665 D296 0.91854 0.00013 0.00095 0.00437 0.00532 0.92386 D297 1.01316 0.00044 0.00116 -0.00938 -0.00822 1.00493 D298 3.10720 -0.00079 0.00008 -0.00983 -0.00974 3.09746 D299 -1.10186 -0.00050 0.00023 -0.00357 -0.00335 -1.10521 D300 0.68672 -0.00002 0.00037 -0.00361 -0.00325 0.68347 D301 -1.46329 0.00002 -0.00024 -0.00148 -0.00172 -1.46501 D302 2.76727 -0.00031 -0.00041 -0.00456 -0.00496 2.76231 D303 -3.11058 -0.00063 -0.00296 -0.01859 -0.02155 -3.13214 D304 0.03117 0.00066 0.00278 0.01995 0.02274 0.05391 D305 1.04979 -0.00002 -0.00048 0.00141 0.00093 1.05072 D306 3.13475 0.00000 -0.00019 0.00095 0.00077 3.13552 D307 -1.06116 0.00004 0.00007 0.00115 0.00121 -1.05995 Item Value Threshold Converged? Maximum Force 0.015026 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.481112 0.001800 NO RMS Displacement 0.068364 0.001200 NO Predicted change in Energy=-3.883008D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:00:08 2014, MaxMem= 1048576000 cpu: 2.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.399974 0.902610 1.957971 2 6 0 -5.248355 -0.622173 0.073531 3 6 0 -6.334854 0.275758 -0.524831 4 6 0 -7.393105 0.600420 0.547100 5 6 0 -6.686308 1.207341 1.730568 6 1 0 -6.825115 -0.256932 -1.350741 7 1 0 -8.079677 1.335382 0.109285 8 1 0 -7.197305 1.936289 2.351389 9 1 0 -5.614107 -1.629117 0.301149 10 8 0 -4.692798 -0.047525 1.260192 11 8 0 -4.111606 -0.659326 -0.751101 12 8 0 -5.750586 1.497429 -0.986025 13 1 0 -5.436810 1.320160 -1.892438 14 8 0 -8.180719 -0.544557 0.853266 15 1 0 -7.767570 -1.009462 1.595263 16 6 0 -4.428340 1.537340 2.928726 17 8 0 -4.236804 2.878741 2.865772 18 8 0 -3.684392 0.884584 3.618185 19 6 0 -5.104721 3.818153 2.205495 20 1 0 -5.920836 4.100903 2.876585 21 1 0 -4.482540 4.695006 2.016672 22 1 0 -5.518679 3.417390 1.275802 23 6 0 -2.868739 -0.985594 -2.680093 24 6 0 -1.452491 -1.445665 -0.766073 25 6 0 -1.852479 -2.891747 -1.088594 26 6 0 -3.393358 -2.968584 -1.306902 27 6 0 -3.958441 -1.611992 -1.802793 28 1 0 -2.494315 -1.732617 -3.392924 29 1 0 -1.600909 -3.514888 -0.212912 30 1 0 -3.543496 -3.706824 -2.111170 31 1 0 -4.899822 -1.752115 -2.350199 32 1 0 -1.972055 -1.129340 0.147777 33 8 0 -1.805895 -0.550197 -1.817993 34 8 0 -0.066947 -1.332372 -0.492518 35 8 0 -1.226511 -3.353508 -2.263078 36 1 0 -0.259263 -3.346417 -2.099376 37 8 0 -4.099635 -3.314602 -0.131843 38 1 0 -3.900738 -4.236510 0.087206 39 6 0 -3.302063 0.258608 -3.464841 40 8 0 -2.353090 0.632829 -4.317104 41 8 0 -4.358484 0.855702 -3.325315 42 6 0 1.500598 0.454157 -0.736288 43 6 0 3.302342 -0.904156 0.143546 44 6 0 3.314380 -1.452134 -1.297784 45 6 0 1.913093 -1.819202 -1.825937 46 6 0 0.841792 -0.747480 -1.444426 47 1 0 2.121386 1.011476 -1.450777 48 1 0 3.926614 -2.368013 -1.297841 49 1 0 2.015029 -1.858389 -2.915324 50 1 0 0.298298 -0.405214 -2.329161 51 1 0 3.171558 -1.719053 0.866400 52 8 0 2.244807 0.023820 0.390802 53 8 0 4.518609 -0.230512 0.402527 54 8 0 3.832929 -0.491976 -2.198190 55 1 0 4.776939 -0.399776 -1.968803 56 8 0 1.488819 -3.119926 -1.425517 57 1 0 1.225067 -3.054826 -0.493432 58 6 0 0.369777 1.390456 -0.329510 59 8 0 -0.200928 1.396897 0.881900 60 8 0 -0.064361 2.171057 -1.165589 61 6 0 0.170152 0.557176 2.010202 62 1 0 -0.694972 0.613468 2.671952 63 1 0 0.358713 -0.462551 1.678896 64 1 0 1.047807 0.985279 2.497484 65 6 0 6.882993 -0.455317 0.840489 66 6 0 6.928496 1.272730 2.476895 67 6 0 5.514247 0.926433 2.973493 68 6 0 5.214393 -0.565084 2.718976 69 6 0 5.471196 -0.905089 1.231243 70 1 0 7.599348 -1.059295 1.421185 71 1 0 4.807353 1.522931 2.380290 72 1 0 5.882513 -1.177234 3.339881 73 1 0 5.392387 -1.993011 1.082203 74 1 0 7.095500 2.356309 2.514103 75 8 0 7.099626 0.931795 1.114126 76 8 0 7.834568 0.591507 3.319364 77 1 0 8.726467 0.934905 3.159163 78 8 0 5.330299 1.308389 4.317657 79 1 0 6.058412 0.908923 4.820323 80 8 0 3.893129 -0.917718 3.094409 81 1 0 3.319976 -0.180487 2.835866 82 6 0 7.219773 -0.649249 -0.642652 83 8 0 8.507679 -0.385651 -0.870066 84 8 0 6.449866 -1.037899 -1.503045 85 6 0 8.962296 -0.517102 -2.235362 86 1 0 8.408725 0.167503 -2.881758 87 1 0 10.019460 -0.256404 -2.206426 88 1 0 8.820869 -1.542996 -2.582487 89 6 0 -2.619303 1.797229 -5.138447 90 1 0 -1.714807 1.936564 -5.728338 91 1 0 -3.482291 1.606955 -5.779897 92 1 0 -2.812587 2.667676 -4.507631 93 19 0 -2.836455 2.040851 -0.264367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937887 0.0262131 0.0234460 Leave Link 202 at Thu Oct 23 07:00:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8930.3422690154 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:00:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.59D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 795 800 811 814 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:00:11 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:00:11 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.001393 0.010225 0.003634 Rot= 1.000000 -0.000117 0.000293 -0.000212 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81091446570 Leave Link 401 at Thu Oct 23 07:00:30 2014, MaxMem= 1048576000 cpu: 146.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00702215121 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00702215121 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 2.37D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.887 Goal= None Shift= 0.000 GapD= 0.887 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.23D-04 MaxDP=3.39D-02 OVMax= 3.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -3496.04879490717 Delta-E= -0.041772755958 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.04879490717 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.37D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.500D-01 0.950D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.495D-01 0.951D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=2.30D-02 DE=-4.18D-02 OVMax= 3.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 9.99D-01 9.74D-01 E= -3496.04505074232 Delta-E= 0.003744164847 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.04879490717 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.491D-01 0.688D+00 0.361D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.838D-02 0.714D+00 0.294D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=1.31D-02 DE= 3.74D-03 OVMax= 2.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.99D-01 1.03D+00 4.74D-01 E= -3496.05058299995 Delta-E= -0.005532257630 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05058299995 IErMin= 4 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.201D-01 0.213D+00 0.218D-01 0.785D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-01 0.213D+00 0.217D-01 0.786D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.97D-03 DE=-5.53D-03 OVMax= 2.02D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.60D-06 CP: 9.99D-01 1.05D+00 3.96D-01 8.39D-01 E= -3496.05066658717 Delta-E= -0.000083587222 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05066658717 IErMin= 5 ErrMin= 9.95D-05 ErrMax= 9.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.654D-01-0.201D-01 0.481D+00 0.481D+00 Coeff: -0.734D-02 0.654D-01-0.201D-01 0.481D+00 0.481D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.76D-04 DE=-8.36D-05 OVMax= 6.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 9.99D-01 1.05D+00 4.01D-01 9.45D-01 6.50D-01 E= -3496.05067938114 Delta-E= -0.000012793964 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05067938114 IErMin= 6 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-03 0.325D-02-0.120D-01 0.127D+00 0.208D+00 0.675D+00 Coeff: -0.997D-03 0.325D-02-0.120D-01 0.127D+00 0.208D+00 0.675D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.29D-04 DE=-1.28D-05 OVMax= 2.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.69D-07 CP: 9.99D-01 1.05D+00 4.02D-01 9.67D-01 6.75D-01 CP: 7.42D-01 E= -3496.05067976336 Delta-E= -0.000000382226 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05067976336 IErMin= 7 ErrMin= 8.07D-06 ErrMax= 8.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.680D-02-0.547D-02 0.218D-01 0.740D-01 0.425D+00 Coeff-Com: 0.491D+00 Coeff: 0.308D-03-0.680D-02-0.547D-02 0.218D-01 0.740D-01 0.425D+00 Coeff: 0.491D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=6.74D-05 DE=-3.82D-07 OVMax= 1.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 9.99D-01 1.05D+00 4.02D-01 9.67D-01 6.87D-01 CP: 8.18D-01 5.55D-01 E= -3496.05067991184 Delta-E= -0.000000148479 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05067991184 IErMin= 8 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.494D-02-0.210D-02-0.157D-02 0.226D-01 0.193D+00 Coeff-Com: 0.319D+00 0.473D+00 Coeff: 0.325D-03-0.494D-02-0.210D-02-0.157D-02 0.226D-01 0.193D+00 Coeff: 0.319D+00 0.473D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.95D-05 DE=-1.48D-07 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 9.99D-01 1.05D+00 4.02D-01 9.66D-01 6.91D-01 CP: 8.25D-01 6.04D-01 5.99D-01 E= -3496.05067993293 Delta-E= -0.000000021084 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05067993293 IErMin= 9 ErrMin= 7.47D-07 ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.134D-02-0.241D-03-0.347D-02 0.529D-03 0.319D-01 Coeff-Com: 0.842D-01 0.228D+00 0.660D+00 Coeff: 0.105D-03-0.134D-02-0.241D-03-0.347D-02 0.529D-03 0.319D-01 Coeff: 0.842D-01 0.228D+00 0.660D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=5.77D-06 DE=-2.11D-08 OVMax= 7.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 9.99D-01 1.05D+00 4.02D-01 9.67D-01 6.92D-01 CP: 8.28D-01 6.15D-01 6.61D-01 7.53D-01 E= -3496.05067993459 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05067993459 IErMin=10 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.215D-03 0.782D-04-0.165D-02-0.193D-02-0.182D-02 Coeff-Com: 0.147D-01 0.774D-01 0.366D+00 0.547D+00 Coeff: 0.238D-04-0.215D-03 0.782D-04-0.165D-02-0.193D-02-0.182D-02 Coeff: 0.147D-01 0.774D-01 0.366D+00 0.547D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.63D-06 DE=-1.67D-09 OVMax= 3.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 9.99D-01 1.05D+00 4.02D-01 9.67D-01 6.92D-01 CP: 8.28D-01 6.17D-01 6.68D-01 7.98D-01 7.04D-01 E= -3496.05067993442 Delta-E= 0.000000000176 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.05067993459 IErMin=11 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-05 0.319D-04 0.770D-04-0.578D-03-0.125D-02-0.499D-02 Coeff-Com: -0.122D-02 0.197D-01 0.147D+00 0.345D+00 0.496D+00 Coeff: 0.193D-05 0.319D-04 0.770D-04-0.578D-03-0.125D-02-0.499D-02 Coeff: -0.122D-02 0.197D-01 0.147D+00 0.345D+00 0.496D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=1.20D-06 DE= 1.76D-10 OVMax= 1.73D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.56D-09 CP: 9.99D-01 1.05D+00 4.02D-01 9.67D-01 6.92D-01 CP: 8.28D-01 6.18D-01 6.71D-01 8.14D-01 7.36D-01 CP: 6.03D-01 E= -3496.05067993439 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -3496.05067993459 IErMin=12 ErrMin= 6.42D-08 ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.448D-04 0.370D-04-0.149D-03-0.514D-03-0.273D-02 Coeff-Com: -0.262D-02 0.197D-02 0.409D-01 0.137D+00 0.304D+00 0.523D+00 Coeff: -0.161D-05 0.448D-04 0.370D-04-0.149D-03-0.514D-03-0.273D-02 Coeff: -0.262D-02 0.197D-02 0.409D-01 0.137D+00 0.304D+00 0.523D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=3.17D-07 DE= 2.36D-11 OVMax= 4.61D-07 SCF Done: E(RB3LYP) = -3496.05067993 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0075 KE= 3.470020865854D+03 PE=-2.603137200535D+04 EE= 1.013495819055D+04 Leave Link 502 at Thu Oct 23 07:05:45 2014, MaxMem= 1048576000 cpu: 2512.4 (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 07:05:46 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:05:46 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 07:07:03 2014, MaxMem= 1048576000 cpu: 614.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.45132122D+00 7.70536614D-01-1.60045937D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451637 -0.000919722 0.001320130 2 6 -0.003119638 -0.001540071 -0.000249830 3 6 -0.000971527 -0.000028184 -0.000280997 4 6 -0.000548200 0.002725022 -0.001679846 5 6 0.001155809 0.000396362 0.000932037 6 1 0.000483314 0.000486562 0.001292136 7 1 0.001085352 -0.000660630 0.001315313 8 1 0.000648341 -0.000839429 -0.000421731 9 1 0.000527494 0.001921054 -0.000029581 10 8 0.001450607 0.004509116 0.000910526 11 8 0.001284607 0.000207241 -0.001418090 12 8 -0.001490069 -0.000555562 0.002315055 13 1 0.000780772 0.000163893 -0.002106771 14 8 -0.000115734 -0.000934034 -0.001566290 15 1 -0.000220143 -0.000677678 0.002105054 16 6 0.002523867 -0.001462146 0.000115011 17 8 -0.000574156 0.002575548 -0.000452389 18 8 -0.002037541 -0.002321736 -0.000381170 19 6 -0.001122042 0.000457708 0.001191828 20 1 -0.000314115 0.000229019 -0.000332518 21 1 -0.000676818 0.000288102 -0.000311704 22 1 0.000972562 0.001039996 -0.000113912 23 6 -0.001469528 -0.002452356 -0.003369477 24 6 -0.001126344 -0.001633854 0.001000681 25 6 -0.004324339 0.001007848 0.000869164 26 6 0.000309050 0.000172680 -0.002377492 27 6 0.000069259 0.000057635 -0.001176915 28 1 0.000353987 0.001611988 0.001050359 29 1 0.000109781 0.001180572 -0.000732723 30 1 -0.000583768 0.001042856 0.001244106 31 1 0.001500650 -0.000213694 0.000562280 32 1 0.002594350 -0.001169407 -0.000274161 33 8 0.001917792 0.002251867 -0.001116737 34 8 -0.000108324 0.004051179 0.000489647 35 8 -0.000446266 0.000751605 0.000099553 36 1 0.003390584 -0.002448716 -0.000876377 37 8 -0.000780809 0.001391354 -0.000169093 38 1 0.000095502 -0.001830755 0.000641795 39 6 0.002588008 0.002894029 -0.000173229 40 8 -0.001460857 -0.003825174 0.001102443 41 8 -0.000179353 -0.000537273 -0.000043497 42 6 -0.002088371 -0.000553233 -0.000978903 43 6 0.001596797 -0.001268418 0.000204437 44 6 0.001506276 0.000049822 -0.001714352 45 6 0.002018270 0.001167408 -0.003010803 46 6 0.000648439 -0.002129111 -0.003547900 47 1 -0.000669241 -0.002802542 0.001983454 48 1 -0.000999502 0.001378269 -0.000318849 49 1 -0.000564635 -0.000560814 0.002105761 50 1 0.001350306 -0.000747703 0.003411851 51 1 -0.000115663 0.001501075 -0.000647876 52 8 0.004098666 -0.001928740 -0.002116185 53 8 -0.001611495 0.001297458 0.001399429 54 8 -0.005221860 -0.001246150 0.000469120 55 1 0.001477783 -0.000135588 0.000648662 56 8 0.002339070 -0.001453219 -0.002024438 57 1 -0.001139262 -0.000303154 0.001439838 58 6 0.007819342 0.012636241 -0.004295649 59 8 -0.004654824 -0.000863011 0.000192064 60 8 -0.006729729 -0.005156444 0.004061406 61 6 -0.001641400 -0.000823746 0.001933650 62 1 0.000245193 -0.000646849 0.001167498 63 1 -0.001188818 0.002193908 0.002503269 64 1 -0.000875372 -0.000826868 -0.000122417 65 6 0.000761195 0.000324778 -0.000584013 66 6 0.000387459 0.002195172 0.000855873 67 6 0.000312502 -0.000676859 -0.001472339 68 6 0.001357904 0.000220232 -0.001048130 69 6 -0.000385806 -0.001661888 -0.000835264 70 1 -0.000936398 0.001088340 -0.001165683 71 1 0.001202521 -0.000761795 0.000982908 72 1 -0.001044276 0.000648812 -0.000894729 73 1 0.000488446 0.001484386 0.000685734 74 1 -0.000776226 -0.001166811 -0.000192399 75 8 -0.000012877 -0.001073081 -0.001207986 76 8 -0.003147771 -0.001081358 0.001021163 77 1 0.001295867 0.000739543 -0.000380952 78 8 -0.000639933 0.000618816 -0.001021957 79 1 0.001247634 -0.000541014 0.001475233 80 8 0.000763227 -0.000965007 0.000937309 81 1 -0.001646225 0.001084505 -0.000139393 82 6 0.003157819 -0.002281638 0.000068446 83 8 -0.002467476 0.000523752 0.002010812 84 8 0.002506589 0.000133754 -0.000350353 85 6 -0.000613910 0.000154847 0.000795985 86 1 0.000220556 -0.000019115 -0.000241258 87 1 -0.000119267 -0.000107470 -0.000531676 88 1 0.000091865 0.000009892 -0.000093664 89 6 0.000118810 -0.000746150 0.000603816 90 1 -0.000481591 0.000267996 0.000038468 91 1 0.000097778 0.000213203 -0.000023313 92 1 0.000201593 0.000076637 -0.000171722 93 19 0.001739541 -0.004843887 -0.000766571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012636241 RMS 0.001829740 Leave Link 716 at Thu Oct 23 07:07:03 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 0.015548893 RMS 0.002095432 Search for a local minimum. Step number 13 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20954D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 1.15D-04 DEPred=-3.88D-03 R=-2.96D-02 Trust test=-2.96D-02 RLast= 5.05D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51822. Iteration 1 RMS(Cart)= 0.03555364 RMS(Int)= 0.00042708 Iteration 2 RMS(Cart)= 0.00084886 RMS(Int)= 0.00004210 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004209 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00200 -0.00198 0.00000 -0.00199 2.53280 R2 2.59777 -0.00085 -0.00065 0.00000 -0.00067 2.59710 R3 2.85925 -0.00185 -0.00314 0.00000 -0.00316 2.85609 R4 2.89369 0.00062 0.00044 0.00000 0.00044 2.89413 R5 2.06968 -0.00195 -0.00272 0.00000 -0.00272 2.06695 R6 2.70372 0.00201 0.00096 0.00000 0.00099 2.70470 R7 2.65478 0.00395 0.00320 0.00000 0.00321 2.65799 R8 2.91186 -0.00021 0.00161 0.00000 0.00161 2.91347 R9 2.07547 -0.00142 -0.00267 0.00000 -0.00267 2.07280 R10 2.70340 -0.00070 -0.00056 0.00000 -0.00056 2.70284 R11 2.84623 -0.00033 0.00085 0.00000 0.00085 2.84707 R12 2.07288 -0.00165 -0.00320 0.00000 -0.00320 2.06967 R13 2.68916 0.00160 -0.00008 0.00000 -0.00008 2.68908 R14 2.05094 -0.00111 -0.00193 0.00000 -0.00193 2.04902 R15 6.01503 -0.00123 0.04885 0.00000 0.04884 6.06388 R16 2.69714 0.00218 0.00258 0.00000 0.00259 2.69974 R17 5.71744 -0.00078 0.04884 0.00000 0.04884 5.76628 R18 1.84330 0.00218 0.00154 0.00000 0.00154 1.84483 R19 1.82961 0.00185 0.00226 0.00000 0.00226 1.83187 R20 2.56335 0.00290 0.00188 0.00000 0.00186 2.56522 R21 2.27938 -0.00022 -0.00037 0.00000 -0.00037 2.27901 R22 2.71998 0.00111 0.00207 0.00000 0.00208 2.72207 R23 6.67071 0.00102 -0.03028 0.00000 -0.03027 6.64044 R24 2.06694 0.00009 0.00003 0.00000 0.00003 2.06697 R25 2.06286 -0.00010 -0.00001 0.00000 -0.00001 2.06285 R26 2.06690 -0.00020 0.00023 0.00000 0.00025 2.06715 R27 6.39758 0.00081 -0.02507 0.00000 -0.02508 6.37250 R28 2.89657 0.00004 -0.00409 0.00000 -0.00408 2.89249 R29 2.07557 -0.00166 -0.00109 0.00000 -0.00109 2.07448 R30 2.71386 0.00059 -0.00151 0.00000 -0.00147 2.71239 R31 2.89790 -0.00229 -0.00383 0.00000 -0.00383 2.89407 R32 2.90007 0.00026 -0.00127 0.00000 -0.00128 2.89879 R33 2.07451 -0.00179 -0.00232 0.00000 -0.00232 2.07219 R34 2.69463 0.00034 0.00195 0.00000 0.00196 2.69659 R35 2.67742 -0.00194 0.00084 0.00000 0.00084 2.67826 R36 2.94450 0.00121 0.00258 0.00000 0.00257 2.94707 R37 2.08591 -0.00122 -0.00178 0.00000 -0.00178 2.08413 R38 2.66208 0.00251 0.00306 0.00000 0.00306 2.66514 R39 2.93095 -0.00045 -0.00176 0.00000 -0.00176 2.92919 R40 2.08246 -0.00153 -0.00228 0.00000 -0.00228 2.08018 R41 2.67202 0.00085 0.00003 0.00000 0.00003 2.67206 R42 2.07482 -0.00154 -0.00336 0.00000 -0.00336 2.07146 R43 6.03215 -0.00153 0.02235 0.00000 0.02233 6.05447 R44 2.72149 -0.00333 -0.00213 0.00000 -0.00213 2.71936 R45 1.85387 0.00318 0.00451 0.00000 0.00451 1.85838 R46 1.82968 0.00191 0.00219 0.00000 0.00219 1.83187 R47 2.51195 -0.00322 -0.00215 0.00000 -0.00215 2.50980 R48 2.30826 -0.00011 -0.00054 0.00000 -0.00054 2.30772 R49 2.73932 -0.00040 0.00057 0.00000 0.00057 2.73989 R50 2.91497 -0.00078 0.00147 0.00000 0.00146 2.91642 R51 2.07567 -0.00309 -0.00373 0.00000 -0.00373 2.07194 R52 2.67873 -0.00065 -0.00104 0.00000 -0.00102 2.67771 R53 2.87889 0.01067 0.01041 0.00000 0.01041 2.88930 R54 2.91401 0.00156 -0.00196 0.00000 -0.00196 2.91205 R55 2.07326 -0.00153 -0.00220 0.00000 -0.00220 2.07107 R56 2.69950 0.00003 0.00041 0.00000 0.00043 2.69993 R57 2.67259 0.00047 -0.00210 0.00000 -0.00210 2.67049 R58 2.91367 -0.00032 -0.00034 0.00000 -0.00034 2.91333 R59 2.08184 -0.00170 -0.00274 0.00000 -0.00274 2.07911 R60 2.67350 -0.00302 -0.00194 0.00000 -0.00194 2.67156 R61 2.95295 0.00181 0.00131 0.00000 0.00130 2.95425 R62 2.06896 -0.00213 -0.00359 0.00000 -0.00359 2.06538 R63 2.69392 0.00108 0.00218 0.00000 0.00218 2.69610 R64 2.06602 -0.00367 -0.00659 0.00000 -0.00659 2.05943 R65 2.70518 0.00104 -0.00071 0.00000 -0.00071 2.70447 R66 1.84408 0.00157 0.00230 0.00000 0.00230 1.84638 R67 1.83468 0.00167 0.00195 0.00000 0.00195 1.83663 R68 2.53058 0.00858 0.00419 0.00000 0.00419 2.53477 R69 2.31200 -0.00368 -0.00066 0.00000 -0.00066 2.31134 R70 2.74882 0.00343 0.00532 0.00000 0.00532 2.75413 R71 2.06103 0.00048 0.00036 0.00000 0.00036 2.06140 R72 2.05725 -0.00302 -0.00396 0.00000 -0.00396 2.05330 R73 2.06231 -0.00108 -0.00114 0.00000 -0.00114 2.06117 R74 2.89576 0.00292 -0.00037 0.00000 -0.00037 2.89539 R75 2.08313 -0.00182 -0.00270 0.00000 -0.00270 2.08042 R76 2.70296 -0.00022 -0.00061 0.00000 -0.00061 2.70235 R77 2.89735 -0.00078 -0.00191 0.00000 -0.00191 2.89544 R78 2.90713 -0.00278 -0.00285 0.00000 -0.00285 2.90428 R79 2.07304 -0.00127 -0.00230 0.00000 -0.00230 2.07074 R80 2.67425 0.00068 0.00195 0.00000 0.00195 2.67621 R81 2.66899 -0.00065 0.00011 0.00000 0.00011 2.66910 R82 2.91491 -0.00150 -0.00210 0.00000 -0.00210 2.91280 R83 2.07646 -0.00172 -0.00280 0.00000 -0.00280 2.07367 R84 2.66344 0.00037 0.00002 0.00000 0.00002 2.66346 R85 2.92444 -0.00036 -0.00242 0.00000 -0.00242 2.92202 R86 2.07581 -0.00150 -0.00265 0.00000 -0.00265 2.07316 R87 2.67984 0.00100 0.00082 0.00000 0.00082 2.68066 R88 2.08042 -0.00160 -0.00274 0.00000 -0.00274 2.07767 R89 1.83125 0.00152 0.00206 0.00000 0.00206 1.83331 R90 1.83449 0.00192 0.00212 0.00000 0.00212 1.83661 R91 1.83104 0.00184 0.00210 0.00000 0.00210 1.83315 R92 2.52114 -0.00301 -0.00246 0.00000 -0.00246 2.51868 R93 2.30212 -0.00138 -0.00028 0.00000 -0.00028 2.30184 R94 2.73063 -0.00006 0.00053 0.00000 0.00053 2.73116 R95 2.06400 0.00002 -0.00002 0.00000 -0.00002 2.06398 R96 2.05833 -0.00016 -0.00020 0.00000 -0.00020 2.05813 R97 2.06400 0.00001 0.00000 0.00000 0.00000 2.06401 R98 2.05755 -0.00039 -0.00058 0.00000 -0.00058 2.05697 R99 2.06354 -0.00010 -0.00007 0.00000 -0.00007 2.06347 R100 2.06402 -0.00008 -0.00020 0.00000 -0.00020 2.06381 A1 2.17038 0.00088 -0.00074 0.00000 -0.00070 2.16967 A2 2.25144 -0.00021 0.00024 0.00000 0.00026 2.25170 A3 1.86008 -0.00066 0.00072 0.00000 0.00067 1.86075 A4 1.96426 -0.00014 -0.00199 0.00000 -0.00199 1.96227 A5 1.94345 -0.00102 0.00139 0.00000 0.00143 1.94488 A6 1.93935 0.00144 0.00772 0.00000 0.00771 1.94706 A7 1.90347 0.00009 -0.00297 0.00000 -0.00300 1.90047 A8 1.94755 -0.00057 -0.00151 0.00000 -0.00150 1.94605 A9 1.75511 0.00018 -0.00289 0.00000 -0.00288 1.75223 A10 1.91667 0.00029 0.00052 0.00000 0.00053 1.91720 A11 1.90304 -0.00016 0.00001 0.00000 0.00000 1.90305 A12 1.91447 0.00040 0.00188 0.00000 0.00187 1.91635 A13 1.89521 -0.00004 -0.00035 0.00000 -0.00035 1.89486 A14 1.90163 -0.00071 -0.00222 0.00000 -0.00222 1.89941 A15 1.93272 0.00021 0.00014 0.00000 0.00015 1.93286 A16 1.88518 0.00014 0.00052 0.00000 0.00052 1.88571 A17 1.86855 0.00017 0.00189 0.00000 0.00188 1.87044 A18 1.93934 -0.00013 0.00266 0.00000 0.00266 1.94200 A19 1.91489 -0.00022 -0.00023 0.00000 -0.00023 1.91467 A20 1.99862 -0.00012 -0.00103 0.00000 -0.00102 1.99760 A21 1.85308 0.00016 -0.00369 0.00000 -0.00369 1.84939 A22 2.08482 0.00002 -0.00092 0.00000 -0.00091 2.08392 A23 2.10265 -0.00023 0.00028 0.00000 0.00027 2.10292 A24 2.09343 0.00022 0.00078 0.00000 0.00078 2.09421 A25 2.09307 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0.01678 0.00000 0.01677 2.65342 D239 -1.54991 0.00235 0.01413 0.00000 0.01413 -1.53578 D240 0.55751 0.00003 0.01345 0.00000 0.01346 0.57097 D241 0.02987 0.00171 0.01585 0.00000 0.01603 0.04590 D242 -3.13567 -0.00340 -0.03790 0.00000 -0.03807 3.10944 D243 -2.83087 -0.00078 0.01102 0.00000 0.01103 -2.81984 D244 -0.73836 -0.00105 0.01137 0.00000 0.01137 -0.72699 D245 1.40131 -0.00037 0.01339 0.00000 0.01339 1.41471 D246 -3.04600 -0.00315 -0.00990 0.00000 -0.00990 -3.05590 D247 1.13465 -0.00007 -0.00587 0.00000 -0.00588 1.12878 D248 -0.95492 0.00038 -0.00302 0.00000 -0.00301 -0.95793 D249 1.13685 -0.00276 -0.00788 0.00000 -0.00788 1.12897 D250 -0.96568 0.00033 -0.00385 0.00000 -0.00385 -0.96954 D251 -3.05526 0.00077 -0.00099 0.00000 -0.00099 -3.05625 D252 -0.96687 -0.00374 -0.01404 0.00000 -0.01404 -0.98091 D253 -3.06940 -0.00066 -0.01001 0.00000 -0.01001 -3.07942 D254 1.12421 -0.00021 -0.00716 0.00000 -0.00715 1.11706 D255 1.03161 -0.00175 0.00098 0.00000 0.00098 1.03260 D256 -1.05111 -0.00019 0.00325 0.00000 0.00325 -1.04785 D257 -3.06478 0.00412 0.00830 0.00000 0.00830 -3.05648 D258 -3.01303 -0.00044 -0.01727 0.00000 -0.01727 -3.03030 D259 0.08289 -0.00016 0.00631 0.00000 0.00630 0.08920 D260 -0.93034 0.00006 -0.01922 0.00000 -0.01922 -0.94956 D261 2.16558 0.00034 0.00436 0.00000 0.00436 2.16994 D262 1.10805 -0.00149 -0.02138 0.00000 -0.02137 1.08668 D263 -2.07921 -0.00121 0.00220 0.00000 0.00220 -2.07701 D264 2.99325 -0.00007 -0.00038 0.00000 -0.00038 2.99287 D265 0.94556 -0.00001 -0.00151 0.00000 -0.00151 0.94406 D266 -1.08191 0.00015 0.00105 0.00000 0.00105 -1.08086 D267 0.96893 -0.00069 -0.00073 0.00000 -0.00073 0.96820 D268 -1.07875 -0.00063 -0.00186 0.00000 -0.00186 -1.08061 D269 -3.10622 -0.00046 0.00070 0.00000 0.00070 -3.10552 D270 -1.18035 -0.00045 -0.00015 0.00000 -0.00015 -1.18049 D271 3.05515 -0.00040 -0.00128 0.00000 -0.00128 3.05388 D272 1.02768 -0.00023 0.00128 0.00000 0.00128 1.02897 D273 -1.02470 0.00092 0.00171 0.00000 0.00172 -1.02298 D274 -3.11166 0.00027 0.00101 0.00000 0.00101 -3.11065 D275 1.06792 -0.00107 -0.00215 0.00000 -0.00215 1.06577 D276 -2.93022 0.00039 0.00453 0.00000 0.00453 -2.92570 D277 -0.82554 -0.00054 0.00412 0.00000 0.00412 -0.82142 D278 1.21232 0.00025 0.00663 0.00000 0.00662 1.21895 D279 -0.92811 -0.00091 -0.00303 0.00000 -0.00303 -0.93114 D280 1.14876 -0.00056 -0.00136 0.00000 -0.00136 1.14740 D281 -3.08597 -0.00097 -0.00506 0.00000 -0.00507 -3.09103 D282 1.10923 -0.00046 -0.00122 0.00000 -0.00122 1.10801 D283 -3.09709 -0.00010 0.00045 0.00000 0.00045 -3.09664 D284 -1.04863 -0.00051 -0.00325 0.00000 -0.00325 -1.05188 D285 -3.11950 -0.00021 -0.00351 0.00000 -0.00351 -3.12301 D286 -1.04264 0.00015 -0.00184 0.00000 -0.00184 -1.04447 D287 1.00583 -0.00027 -0.00554 0.00000 -0.00554 1.00028 D288 -0.92877 0.00019 -0.01055 0.00000 -0.01055 -0.93931 D289 1.24895 -0.00013 -0.00943 0.00000 -0.00943 1.23952 D290 -2.96335 -0.00002 -0.01023 0.00000 -0.01023 -2.97358 D291 -1.16757 -0.00152 0.00334 0.00000 0.00334 -1.16422 D292 0.92496 0.00129 0.00412 0.00000 0.00412 0.92908 D293 3.00547 0.00037 0.00082 0.00000 0.00082 3.00629 D294 3.03401 -0.00180 -0.00023 0.00000 -0.00023 3.03378 D295 -1.15665 0.00102 0.00055 0.00000 0.00055 -1.15610 D296 0.92386 0.00010 -0.00276 0.00000 -0.00275 0.92110 D297 1.00493 -0.00162 0.00426 0.00000 0.00426 1.00920 D298 3.09746 0.00119 0.00505 0.00000 0.00504 3.10250 D299 -1.10521 0.00027 0.00174 0.00000 0.00174 -1.10348 D300 0.68347 0.00018 0.00169 0.00000 0.00169 0.68516 D301 -1.46501 -0.00020 0.00089 0.00000 0.00089 -1.46412 D302 2.76231 -0.00016 0.00257 0.00000 0.00257 2.76488 D303 -3.13214 0.00027 0.01117 0.00000 0.01118 -3.12096 D304 0.05391 -0.00016 -0.01178 0.00000 -0.01179 0.04212 D305 1.05072 -0.00001 -0.00048 0.00000 -0.00048 1.05024 D306 3.13552 0.00004 -0.00040 0.00000 -0.00040 3.13512 D307 -1.05995 0.00003 -0.00063 0.00000 -0.00063 -1.06058 Item Value Threshold Converged? Maximum Force 0.015549 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.253989 0.001800 NO RMS Displacement 0.035490 0.001200 NO Predicted change in Energy=-1.355791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:07:03 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.385671 0.919867 1.951663 2 6 0 -5.255264 -0.619151 0.075139 3 6 0 -6.341618 0.280705 -0.521194 4 6 0 -7.389470 0.621234 0.557235 5 6 0 -6.669625 1.234250 1.730222 6 1 0 -6.841741 -0.255002 -1.337303 7 1 0 -8.075852 1.354710 0.120880 8 1 0 -7.169764 1.971975 2.347727 9 1 0 -5.624980 -1.622095 0.307043 10 8 0 -4.694399 -0.046419 1.260862 11 8 0 -4.115180 -0.667369 -0.747207 12 8 0 -5.756736 1.496264 -0.996621 13 1 0 -5.459941 1.314956 -1.908811 14 8 0 -8.184104 -0.513826 0.881469 15 1 0 -7.756248 -0.992983 1.607452 16 6 0 -4.402986 1.552209 2.910171 17 8 0 -4.204480 2.893246 2.840177 18 8 0 -3.662066 0.893873 3.597243 19 6 0 -5.065959 3.834625 2.171914 20 1 0 -5.879477 4.131033 2.840279 21 1 0 -4.437975 4.705305 1.973994 22 1 0 -5.484501 3.430362 1.245636 23 6 0 -2.868587 -0.992683 -2.674746 24 6 0 -1.462166 -1.475808 -0.756928 25 6 0 -1.871000 -2.915502 -1.093408 26 6 0 -3.412139 -2.979070 -1.323529 27 6 0 -3.965426 -1.614082 -1.806603 28 1 0 -2.499594 -1.737652 -3.391657 29 1 0 -1.629195 -3.544644 -0.220458 30 1 0 -3.564839 -3.705185 -2.136652 31 1 0 -4.903298 -1.742364 -2.359349 32 1 0 -1.980957 -1.162765 0.157015 33 8 0 -1.801656 -0.574962 -1.810248 34 8 0 -0.078689 -1.358019 -0.472706 35 8 0 -1.238478 -3.373090 -2.267958 36 1 0 -0.268015 -3.380827 -2.109069 37 8 0 -4.128023 -3.336026 -0.157568 38 1 0 -3.936850 -4.262789 0.052818 39 6 0 -3.291310 0.254809 -3.456081 40 8 0 -2.328244 0.635890 -4.287471 41 8 0 -4.371032 0.817733 -3.363178 42 6 0 1.474374 0.442829 -0.715561 43 6 0 3.305113 -0.907127 0.130420 44 6 0 3.304809 -1.452914 -1.310682 45 6 0 1.900658 -1.824615 -1.827340 46 6 0 0.824605 -0.765056 -1.423096 47 1 0 2.074217 1.005715 -1.440473 48 1 0 3.922277 -2.363473 -1.320083 49 1 0 1.990315 -1.850896 -2.916289 50 1 0 0.270993 -0.421305 -2.296607 51 1 0 3.177997 -1.722428 0.851710 52 8 0 2.254055 0.024811 0.391323 53 8 0 4.522340 -0.234500 0.381351 54 8 0 3.808519 -0.488728 -2.213593 55 1 0 4.756035 -0.394777 -1.994411 56 8 0 1.492404 -3.136511 -1.442922 57 1 0 1.258690 -3.097687 -0.500338 58 6 0 0.335977 1.368477 -0.285539 59 8 0 -0.211916 1.391668 0.938586 60 8 0 -0.174931 2.090813 -1.130048 61 6 0 0.182006 0.604511 2.100178 62 1 0 -0.684849 0.658319 2.760185 63 1 0 0.402525 -0.420029 1.813301 64 1 0 1.043490 1.078344 2.572409 65 6 0 6.889023 -0.451661 0.825701 66 6 0 6.910854 1.265586 2.474273 67 6 0 5.497914 0.903388 2.958438 68 6 0 5.212548 -0.587648 2.691496 69 6 0 5.477546 -0.912916 1.203239 70 1 0 7.603109 -1.052803 1.409413 71 1 0 4.789620 1.497468 2.367222 72 1 0 5.880515 -1.200676 3.309212 73 1 0 5.408225 -1.998849 1.045905 74 1 0 7.068342 2.349040 2.519860 75 8 0 7.093672 0.934912 1.109421 76 8 0 7.813502 0.584339 3.320485 77 1 0 8.705058 0.937828 3.174335 78 8 0 5.301899 1.275698 4.303614 79 1 0 6.025096 0.872288 4.812360 80 8 0 3.893625 -0.955623 3.062048 81 1 0 3.311143 -0.222758 2.807806 82 6 0 7.247556 -0.639350 -0.652093 83 8 0 8.530144 -0.342179 -0.859663 84 8 0 6.494076 -1.026967 -1.527160 85 6 0 9.001990 -0.449918 -2.221484 86 1 0 8.439030 0.226356 -2.868519 87 1 0 10.052138 -0.164006 -2.181352 88 1 0 8.889801 -1.475705 -2.579438 89 6 0 -2.598834 1.782664 -5.132373 90 1 0 -1.682142 1.938168 -5.698349 91 1 0 -3.437355 1.562508 -5.796261 92 1 0 -2.832834 2.656964 -4.521167 93 19 0 -2.808785 2.049005 -0.272262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938057 0.0262218 0.0234565 Leave Link 202 at Thu Oct 23 07:07:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8928.6344449986 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:07:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.68D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 797 799 813 814 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:07:06 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:07:06 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000608 0.004967 0.001642 Rot= 1.000000 -0.000051 0.000144 -0.000101 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000788 -0.005258 -0.001990 Rot= 1.000000 0.000066 -0.000150 0.000111 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.82D-01 Max alpha theta= 5.065 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:07:11 2014, MaxMem= 1048576000 cpu: 33.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05222754480 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05222754480 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.453 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.80D-03 OVMax= 2.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -3496.05221445980 Delta-E= 0.000013084995 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3496.05222754480 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.602D+00 0.398D+00 Coeff-En: 0.640D+00 0.360D+00 Coeff: 0.623D+00 0.377D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.40D-03 DE= 1.31D-05 OVMax= 1.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 6.10D-01 E= -3496.05224493116 Delta-E= -0.000030471354 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05224493116 IErMin= 3 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-01 0.186D+00 0.752D+00 Coeff: 0.626D-01 0.186D+00 0.752D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.88D-04 DE=-3.05D-05 OVMax= 5.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 6.83D-01 8.03D-01 E= -3496.05224612805 Delta-E= -0.000001196895 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05224612805 IErMin= 4 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03 0.936D-01 0.477D+00 0.429D+00 Coeff: 0.187D-03 0.936D-01 0.477D+00 0.429D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.42D-04 DE=-1.20D-06 OVMax= 1.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 6.84D-01 8.51D-01 4.66D-01 E= -3496.05224658439 Delta-E= -0.000000456335 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05224658439 IErMin= 5 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 6.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.278D-01 0.151D+00 0.193D+00 0.633D+00 Coeff: -0.471D-02 0.278D-01 0.151D+00 0.193D+00 0.633D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.87D-05 DE=-4.56D-07 OVMax= 2.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 6.85D-01 8.50D-01 5.02D-01 6.70D-01 E= -3496.05224659398 Delta-E= -0.000000009592 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05224659398 IErMin= 6 ErrMin= 7.22D-07 ErrMax= 7.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.106D-01 0.586D-01 0.827D-01 0.346D+00 0.504D+00 Coeff: -0.249D-02 0.106D-01 0.586D-01 0.827D-01 0.346D+00 0.504D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=5.36D-06 DE=-9.59D-09 OVMax= 1.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 6.85D-01 8.50D-01 5.03D-01 7.36D-01 CP: 6.27D-01 E= -3496.05224659552 Delta-E= -0.000000001535 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05224659552 IErMin= 7 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-03 0.306D-02 0.172D-01 0.267D-01 0.137D+00 0.319D+00 Coeff-Com: 0.498D+00 Coeff: -0.945D-03 0.306D-02 0.172D-01 0.267D-01 0.137D+00 0.319D+00 Coeff: 0.498D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.73D-06 DE=-1.54D-09 OVMax= 4.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 6.85D-01 8.50D-01 5.05D-01 7.38D-01 CP: 6.88D-01 6.25D-01 E= -3496.05224659597 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05224659597 IErMin= 8 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04-0.398D-03-0.194D-02-0.158D-02 0.949D-02 0.903D-01 Coeff-Com: 0.314D+00 0.590D+00 Coeff: -0.523D-04-0.398D-03-0.194D-02-0.158D-02 0.949D-02 0.903D-01 Coeff: 0.314D+00 0.590D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=8.14D-07 DE=-4.51D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -3496.05224660 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0075 KE= 3.470013628084D+03 PE=-2.602816788796D+04 EE= 1.013346756828D+04 Leave Link 502 at Thu Oct 23 07:10:35 2014, MaxMem= 1048576000 cpu: 1632.3 (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 07:10:36 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:10:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:11:53 2014, MaxMem= 1048576000 cpu: 610.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.36493644D+00 8.67444695D-01-1.53589837D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001151019 -0.001421836 0.000945883 2 6 -0.001452303 -0.001308822 -0.000055044 3 6 -0.000505827 0.000382494 0.000041726 4 6 -0.000013430 0.001612681 -0.000605445 5 6 0.000535219 0.000190251 0.000164451 6 1 0.000123351 0.000065953 0.000640610 7 1 0.000692953 0.000005181 0.000660422 8 1 0.000258370 -0.000292039 -0.000173134 9 1 0.000191206 0.000848334 -0.000016097 10 8 0.001552384 0.004474224 0.000464960 11 8 0.000345454 0.000535785 -0.001908350 12 8 -0.000758913 -0.000509305 0.000804641 13 1 0.000913320 0.000286483 -0.001184903 14 8 0.000093156 -0.001628773 -0.001040861 15 1 -0.000464356 0.000127434 0.001317224 16 6 0.001539796 -0.001177699 -0.000195548 17 8 -0.000322179 0.002241725 -0.000306670 18 8 -0.001107487 -0.001336598 0.000160896 19 6 -0.001087199 0.000238631 0.001161567 20 1 -0.000224388 0.000038064 -0.000207116 21 1 -0.000414350 0.000205363 -0.000150442 22 1 0.001031267 0.000807442 0.000051224 23 6 -0.000367534 -0.001309125 -0.001686861 24 6 -0.000849026 -0.000139133 -0.000068581 25 6 -0.001737406 0.000737766 0.000404358 26 6 0.000618515 0.000277400 -0.001129874 27 6 0.000219610 0.000098173 -0.000120627 28 1 0.000303038 0.001092484 0.000565627 29 1 0.000027093 0.000482848 -0.000528290 30 1 -0.000203605 0.000564676 0.000622902 31 1 0.000493526 -0.000272915 0.000246352 32 1 0.001284191 -0.000856123 -0.000296592 33 8 0.000493321 0.002056622 0.000101535 34 8 0.000912683 0.002389023 0.001251725 35 8 0.000531744 0.000190873 -0.000178401 36 1 0.000621046 -0.001398605 0.000317683 37 8 -0.000839350 0.000759836 0.000439713 38 1 0.000006454 -0.000724240 0.000185703 39 6 -0.000407990 -0.001084779 -0.003140515 40 8 -0.000323414 -0.001265667 0.000856117 41 8 0.000168635 0.001122038 0.001729001 42 6 -0.000582384 0.000513633 0.000055137 43 6 0.000831061 -0.000911566 -0.000139219 44 6 0.000503992 0.000441019 -0.001622463 45 6 0.001450165 0.000781480 -0.001074086 46 6 -0.000338204 -0.001810150 -0.001592822 47 1 -0.000077884 -0.001220104 0.000831683 48 1 -0.000651305 0.000503970 -0.000090103 49 1 -0.000392024 -0.000358591 0.000939590 50 1 0.001170939 0.000013358 0.001353586 51 1 0.000019849 0.000891455 -0.000305756 52 8 0.001051681 -0.001600316 0.000111706 53 8 -0.000604676 0.000615215 0.000352691 54 8 -0.001933799 -0.000493977 0.000446139 55 1 0.000653946 0.000179956 0.000267061 56 8 0.001697421 -0.000477532 -0.000815181 57 1 -0.001152761 -0.000157766 0.000342028 58 6 0.002207601 0.004672919 -0.002804772 59 8 -0.001945095 -0.001317997 0.001072161 60 8 -0.001444564 -0.001684529 0.001704122 61 6 -0.000658855 0.000788064 -0.000401934 62 1 0.000205418 -0.000403377 0.000509270 63 1 -0.000645477 0.000381581 0.000638444 64 1 0.000095848 -0.000589863 -0.000013401 65 6 0.000367444 -0.000105874 -0.000362815 66 6 0.000337081 0.000974986 0.000560038 67 6 0.000240944 -0.000482131 -0.000748405 68 6 0.000736379 0.000003510 -0.000512727 69 6 -0.000103310 -0.000832947 -0.000112066 70 1 -0.000531545 0.000541009 -0.000273580 71 1 0.000659155 -0.000355673 0.000354951 72 1 -0.000165872 0.000492350 -0.000394840 73 1 0.000058515 0.000661167 0.000162534 74 1 -0.000508161 -0.000497019 -0.000169050 75 8 0.000192865 -0.000834148 -0.000869025 76 8 -0.001673945 -0.000462194 0.000480635 77 1 0.000371981 0.000310686 -0.000245304 78 8 -0.000119370 0.000158665 -0.000074743 79 1 0.000534022 -0.000101586 0.000669913 80 8 -0.000123011 -0.000140026 0.000728299 81 1 -0.000850049 0.000435642 0.000060341 82 6 0.000783871 0.000904954 -0.000592424 83 8 -0.000782254 -0.000343187 0.000773567 84 8 0.000843800 -0.000540829 0.000063209 85 6 -0.000364361 0.000054279 0.000659029 86 1 0.000052612 0.000009911 -0.000081228 87 1 -0.000028148 -0.000063621 -0.000256908 88 1 0.000042324 0.000000568 -0.000058187 89 6 0.000115891 -0.000675118 0.000552645 90 1 -0.000196724 0.000151399 0.000005113 91 1 0.000008427 0.000078114 0.000036936 92 1 0.000183252 0.000052419 -0.000012803 93 19 -0.000269258 -0.005258316 -0.000247953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258316 RMS 0.000958423 Leave Link 716 at Thu Oct 23 07:11:53 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 0.004663965 RMS 0.000804559 Search for a local minimum. Step number 14 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80456D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00314 0.00327 0.00366 0.00400 Eigenvalues --- 0.00502 0.00554 0.00565 0.00635 0.00706 Eigenvalues --- 0.00788 0.00811 0.00950 0.01066 0.01181 Eigenvalues --- 0.01246 0.01301 0.01336 0.01387 0.01422 Eigenvalues --- 0.01472 0.01505 0.01506 0.01541 0.01548 Eigenvalues --- 0.01561 0.01576 0.01594 0.01594 0.01622 Eigenvalues --- 0.01650 0.01666 0.01686 0.01692 0.01714 Eigenvalues --- 0.01756 0.01852 0.02046 0.02065 0.02102 Eigenvalues --- 0.02248 0.02309 0.02353 0.02638 0.02762 Eigenvalues --- 0.02925 0.02984 0.03225 0.03257 0.03435 Eigenvalues --- 0.03522 0.03618 0.04004 0.04179 0.04271 Eigenvalues --- 0.04325 0.04389 0.04434 0.04519 0.04574 Eigenvalues --- 0.04675 0.04750 0.04774 0.04814 0.04850 Eigenvalues --- 0.04892 0.04919 0.04991 0.05036 0.05158 Eigenvalues --- 0.05219 0.05279 0.05308 0.05447 0.05564 Eigenvalues --- 0.05610 0.05714 0.05868 0.05906 0.06218 Eigenvalues --- 0.06224 0.06304 0.06348 0.06446 0.06481 Eigenvalues --- 0.06538 0.06598 0.06803 0.06833 0.06913 Eigenvalues --- 0.06977 0.07034 0.07102 0.07226 0.07294 Eigenvalues --- 0.07351 0.07452 0.07606 0.07779 0.07835 Eigenvalues --- 0.07992 0.08245 0.08464 0.08757 0.09066 Eigenvalues --- 0.09175 0.09561 0.09827 0.10356 0.10364 Eigenvalues --- 0.10394 0.10424 0.10722 0.10814 0.10817 Eigenvalues --- 0.10997 0.11024 0.11341 0.11558 0.12074 Eigenvalues --- 0.12826 0.13142 0.13323 0.13463 0.13805 Eigenvalues --- 0.14404 0.14614 0.14773 0.15004 0.15633 Eigenvalues --- 0.15777 0.15845 0.15933 0.15962 0.15984 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16011 0.16032 0.16176 0.16325 0.16782 Eigenvalues --- 0.17062 0.17111 0.17466 0.17630 0.17685 Eigenvalues --- 0.18089 0.18289 0.18941 0.19497 0.19854 Eigenvalues --- 0.20178 0.20392 0.20718 0.20890 0.21654 Eigenvalues --- 0.23441 0.24276 0.24572 0.24771 0.24794 Eigenvalues --- 0.24921 0.24986 0.24999 0.25001 0.25117 Eigenvalues --- 0.25321 0.25400 0.25498 0.25610 0.25807 Eigenvalues --- 0.26078 0.26417 0.26474 0.26634 0.26736 Eigenvalues --- 0.26918 0.27264 0.28076 0.28786 0.29005 Eigenvalues --- 0.29172 0.29325 0.30173 0.30588 0.31436 Eigenvalues --- 0.31465 0.31472 0.31500 0.31567 0.31598 Eigenvalues --- 0.31691 0.31728 0.31776 0.31810 0.31881 Eigenvalues --- 0.31912 0.31926 0.31959 0.32011 0.32038 Eigenvalues --- 0.32110 0.32815 0.33577 0.34008 0.34018 Eigenvalues --- 0.34073 0.34158 0.34179 0.34205 0.34223 Eigenvalues --- 0.34226 0.34238 0.34271 0.34375 0.34460 Eigenvalues --- 0.34774 0.35238 0.37810 0.38086 0.39731 Eigenvalues --- 0.39983 0.40263 0.40732 0.41178 0.41351 Eigenvalues --- 0.41733 0.42032 0.42327 0.42894 0.43028 Eigenvalues --- 0.43392 0.43593 0.43869 0.44028 0.44376 Eigenvalues --- 0.44656 0.45010 0.45140 0.45580 0.45624 Eigenvalues --- 0.45802 0.45973 0.48099 0.48491 0.52772 Eigenvalues --- 0.53673 0.54044 0.54361 0.55769 0.56374 Eigenvalues --- 0.56571 0.56680 0.57323 0.57525 0.57707 Eigenvalues --- 0.57851 0.58046 0.58157 0.88018 0.94759 Eigenvalues --- 0.96793 0.97492 1.01008 RFO step: Lambda=-3.41053278D-03 EMin= 2.69660697D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.10849192 RMS(Int)= 0.00263984 Iteration 2 RMS(Cart)= 0.00578685 RMS(Int)= 0.00009255 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00009216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009216 ITry= 1 IFail=0 DXMaxC= 6.75D-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 2.53280 -0.00084 0.00000 0.00108 0.00106 2.53387 R2 2.59710 -0.00078 0.00000 0.00000 0.00021 2.59731 R3 2.85609 -0.00086 0.00000 0.00221 0.00224 2.85833 R4 2.89413 -0.00009 0.00000 0.00002 0.00002 2.89415 R5 2.06695 -0.00084 0.00000 0.00071 0.00071 2.06767 R6 2.70470 0.00150 0.00000 0.00143 0.00135 2.70606 R7 2.65799 0.00190 0.00000 -0.00016 -0.00015 2.65783 R8 2.91347 -0.00004 0.00000 -0.00296 -0.00297 2.91050 R9 2.07280 -0.00057 0.00000 0.00141 0.00141 2.07421 R10 2.70284 0.00000 0.00000 0.00016 0.00016 2.70300 R11 2.84707 -0.00022 0.00000 -0.00184 -0.00189 2.84518 R12 2.06967 -0.00070 0.00000 0.00173 0.00173 2.07140 R13 2.68908 0.00147 0.00000 0.00282 0.00282 2.69190 R14 2.04902 -0.00042 0.00000 0.00104 0.00104 2.05005 R15 6.06388 -0.00163 0.00001 -0.11126 -0.11126 5.95262 R16 2.69974 0.00046 0.00000 -0.00063 -0.00059 2.69915 R17 5.76628 -0.00119 0.00001 -0.10516 -0.10506 5.66121 R18 1.84483 0.00133 0.00000 0.00012 0.00012 1.84495 R19 1.83187 0.00072 0.00000 -0.00141 -0.00141 1.83046 R20 2.56522 0.00201 0.00000 -0.00078 -0.00063 2.56459 R21 2.27901 0.00014 0.00000 -0.00018 -0.00018 2.27883 R22 2.72207 0.00034 0.00000 -0.00088 -0.00087 2.72120 R23 6.64044 0.00108 0.00000 0.06803 0.06794 6.70838 R24 2.06697 0.00005 0.00000 0.00005 0.00005 2.06702 R25 2.06285 -0.00005 0.00000 -0.00029 -0.00029 2.06256 R26 2.06715 -0.00030 0.00000 -0.00021 -0.00025 2.06690 R27 6.37250 0.00061 0.00000 0.05908 0.05907 6.43157 R28 2.89249 -0.00010 0.00000 0.00282 0.00278 2.89527 R29 2.07448 -0.00101 0.00000 -0.00183 -0.00183 2.07266 R30 2.71239 0.00118 0.00000 0.00390 0.00366 2.71606 R31 2.89407 -0.00122 0.00000 0.00209 0.00209 2.89615 R32 2.89879 0.00030 0.00000 0.00025 0.00029 2.89908 R33 2.07219 -0.00110 0.00000 0.00036 0.00036 2.07255 R34 2.69659 0.00031 0.00000 -0.00193 -0.00199 2.69461 R35 2.67826 0.00057 0.00000 -0.00005 -0.00005 2.67821 R36 2.94707 0.00070 0.00000 0.00021 0.00026 2.94733 R37 2.08413 -0.00069 0.00000 0.00048 0.00048 2.08461 R38 2.66514 0.00079 0.00000 -0.00063 -0.00063 2.66451 R39 2.92919 -0.00068 0.00000 0.00183 0.00186 2.93104 R40 2.08018 -0.00081 0.00000 0.00050 0.00050 2.08068 R41 2.67206 0.00093 0.00000 0.00104 0.00104 2.67310 R42 2.07146 -0.00052 0.00000 0.00238 0.00238 2.07384 R43 6.05447 -0.00107 0.00000 -0.06995 -0.06994 5.98454 R44 2.71936 -0.00059 0.00000 0.00125 0.00125 2.72060 R45 1.85838 0.00068 0.00000 -0.00181 -0.00181 1.85657 R46 1.83187 0.00074 0.00000 -0.00118 -0.00118 1.83068 R47 2.50980 -0.00154 0.00000 -0.00074 -0.00074 2.50906 R48 2.30772 0.00050 0.00000 0.00052 0.00052 2.30824 R49 2.73989 -0.00068 0.00000 -0.00110 -0.00110 2.73879 R50 2.91642 -0.00058 0.00000 -0.00241 -0.00242 2.91401 R51 2.07194 -0.00122 0.00000 0.00088 0.00088 2.07283 R52 2.67771 -0.00025 0.00000 0.00021 0.00014 2.67784 R53 2.88930 0.00294 0.00000 -0.00074 -0.00074 2.88856 R54 2.91205 0.00069 0.00000 0.00443 0.00446 2.91651 R55 2.07107 -0.00087 0.00000 -0.00029 -0.00029 2.07078 R56 2.69993 -0.00058 0.00000 -0.00184 -0.00189 2.69804 R57 2.67049 -0.00031 0.00000 0.00079 0.00079 2.67129 R58 2.91333 -0.00060 0.00000 -0.00085 -0.00081 2.91251 R59 2.07911 -0.00078 0.00000 0.00112 0.00112 2.08023 R60 2.67156 -0.00113 0.00000 -0.00003 -0.00003 2.67153 R61 2.95425 0.00068 0.00000 -0.00049 -0.00045 2.95380 R62 2.06538 -0.00096 0.00000 0.00131 0.00131 2.06668 R63 2.69610 0.00030 0.00000 -0.00050 -0.00050 2.69561 R64 2.05943 -0.00168 0.00000 0.00250 0.00249 2.06193 R65 2.70447 -0.00010 0.00000 -0.00024 -0.00024 2.70422 R66 1.84638 0.00071 0.00000 -0.00090 -0.00090 1.84548 R67 1.83663 0.00060 0.00000 -0.00074 -0.00074 1.83589 R68 2.53477 0.00283 0.00000 -0.00266 -0.00266 2.53212 R69 2.31134 -0.00157 0.00000 -0.00038 -0.00038 2.31096 R70 2.75413 0.00021 0.00000 -0.00389 -0.00389 2.75025 R71 2.06140 0.00012 0.00000 -0.00025 -0.00025 2.06114 R72 2.05330 -0.00066 0.00000 0.00146 0.00146 2.05476 R73 2.06117 -0.00019 0.00000 0.00066 0.00066 2.06183 R74 2.89539 0.00066 0.00000 0.00078 0.00078 2.89617 R75 2.08042 -0.00079 0.00000 0.00082 0.00082 2.08125 R76 2.70235 -0.00055 0.00000 0.00021 0.00022 2.70257 R77 2.89544 -0.00035 0.00000 0.00105 0.00105 2.89649 R78 2.90428 -0.00141 0.00000 0.00023 0.00023 2.90452 R79 2.07074 -0.00057 0.00000 0.00105 0.00105 2.07179 R80 2.67621 0.00048 0.00000 -0.00109 -0.00109 2.67512 R81 2.66910 -0.00062 0.00000 -0.00045 -0.00045 2.66865 R82 2.91280 -0.00069 0.00000 0.00122 0.00122 2.91402 R83 2.07367 -0.00081 0.00000 0.00115 0.00115 2.07482 R84 2.66346 0.00052 0.00000 0.00051 0.00051 2.66397 R85 2.92202 0.00037 0.00000 0.00259 0.00259 2.92461 R86 2.07316 -0.00060 0.00000 0.00114 0.00114 2.07430 R87 2.68066 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-2.95363 D291 -1.16422 -0.00024 0.00000 0.00635 0.00634 -1.15788 D292 0.92908 0.00025 0.00000 0.00487 0.00487 0.93395 D293 3.00629 0.00003 0.00000 0.00531 0.00530 3.01159 D294 3.03378 -0.00016 0.00000 0.00924 0.00924 3.04302 D295 -1.15610 0.00033 0.00000 0.00777 0.00777 -1.14834 D296 0.92110 0.00011 0.00000 0.00820 0.00820 0.92930 D297 1.00920 -0.00041 0.00000 0.00566 0.00566 1.01486 D298 3.10250 0.00008 0.00000 0.00419 0.00419 3.10669 D299 -1.10348 -0.00014 0.00000 0.00462 0.00462 -1.09885 D300 0.68516 0.00007 0.00000 -0.00445 -0.00445 0.68070 D301 -1.46412 -0.00007 0.00000 -0.00411 -0.00410 -1.46822 D302 2.76488 -0.00022 0.00000 -0.00649 -0.00650 2.75838 D303 -3.12096 -0.00019 0.00000 -0.01202 -0.01199 -3.13296 D304 0.04212 0.00026 0.00000 0.01498 0.01495 0.05707 D305 1.05024 -0.00002 0.00000 0.00180 0.00180 1.05203 D306 3.13512 0.00002 0.00000 0.00147 0.00147 3.13660 D307 -1.06058 0.00004 0.00000 0.00133 0.00133 -1.05925 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.675420 0.001800 NO RMS Displacement 0.109970 0.001200 NO Predicted change in Energy=-2.219765D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:11:53 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.280730 0.927182 2.002374 2 6 0 -5.207816 -0.568389 0.090257 3 6 0 -6.278710 0.371411 -0.471449 4 6 0 -7.307405 0.704145 0.625457 5 6 0 -6.562825 1.267503 1.806591 6 1 0 -6.797945 -0.131582 -1.297387 7 1 0 -7.981951 1.465880 0.217699 8 1 0 -7.043419 1.993785 2.453448 9 1 0 -5.600496 -1.564019 0.317664 10 8 0 -4.608915 -0.023140 1.271189 11 8 0 -4.087093 -0.634669 -0.756932 12 8 0 -5.669484 1.586471 -0.916884 13 1 0 -5.372193 1.421933 -1.832153 14 8 0 -8.117989 -0.428706 0.923410 15 1 0 -7.722299 -0.899876 1.671530 16 6 0 -4.277811 1.517734 2.968422 17 8 0 -4.047590 2.854357 2.921319 18 8 0 -3.554610 0.830983 3.646331 19 6 0 -4.900066 3.828332 2.290249 20 1 0 -5.699223 4.120750 2.977475 21 1 0 -4.258008 4.691779 2.107198 22 1 0 -5.337400 3.457502 1.358836 23 6 0 -2.865026 -1.013295 -2.694467 24 6 0 -1.455654 -1.491269 -0.778023 25 6 0 -1.896197 -2.929970 -1.077365 26 6 0 -3.438868 -2.965023 -1.304253 27 6 0 -3.968800 -1.596479 -1.806241 28 1 0 -2.507349 -1.778533 -3.394074 29 1 0 -1.672359 -3.542309 -0.187519 30 1 0 -3.611419 -3.704016 -2.102017 31 1 0 -4.916745 -1.714578 -2.346425 32 1 0 -1.955058 -1.153669 0.138205 33 8 0 -1.792390 -0.594544 -1.834315 34 8 0 -0.066285 -1.393666 -0.515873 35 8 0 -1.265251 -3.440609 -2.230295 36 1 0 -0.300230 -3.476068 -2.049479 37 8 0 -4.157521 -3.282564 -0.127972 38 1 0 -3.987475 -4.209336 0.097114 39 6 0 -3.251782 0.232046 -3.499664 40 8 0 -2.332098 0.490313 -4.421819 41 8 0 -4.251850 0.913027 -3.331974 42 6 0 1.464894 0.411681 -0.724025 43 6 0 3.295294 -0.935589 0.097347 44 6 0 3.307533 -1.435138 -1.362871 45 6 0 1.911319 -1.819465 -1.890402 46 6 0 0.824730 -0.779353 -1.465291 47 1 0 2.085855 0.989502 -1.419511 48 1 0 3.944946 -2.331733 -1.402906 49 1 0 2.003338 -1.821036 -2.980164 50 1 0 0.269316 -0.417141 -2.331818 51 1 0 3.192845 -1.772873 0.796815 52 8 0 2.216048 -0.046787 0.386659 53 8 0 4.489070 -0.229361 0.370040 54 8 0 3.781974 -0.428560 -2.234817 55 1 0 4.725981 -0.312174 -2.013392 56 8 0 1.517869 -3.144217 -1.536850 57 1 0 1.229143 -3.114525 -0.609710 58 6 0 0.315430 1.329387 -0.308036 59 8 0 -0.351320 1.246550 0.851282 60 8 0 -0.137939 2.099685 -1.142663 61 6 0 -0.084782 0.339530 1.957794 62 1 0 -0.999717 0.379049 2.550231 63 1 0 0.109605 -0.664827 1.589324 64 1 0 0.758158 0.720927 2.536094 65 6 0 6.854765 -0.391144 0.846973 66 6 0 6.807732 1.342847 2.476264 67 6 0 5.401616 0.942877 2.950862 68 6 0 5.159106 -0.557552 2.690532 69 6 0 5.448656 -0.884082 1.205703 70 1 0 7.572668 -0.965603 1.453258 71 1 0 4.682359 1.514357 2.349558 72 1 0 5.839169 -1.146814 3.319157 73 1 0 5.405463 -1.972394 1.050528 74 1 0 6.932232 2.431512 2.512031 75 8 0 7.018506 1.003459 1.118198 76 8 0 7.720593 0.696956 3.338697 77 1 0 8.602946 1.070879 3.191551 78 8 0 5.184702 1.316147 4.292842 79 1 0 5.923945 0.950628 4.806169 80 8 0 3.846518 -0.957494 3.051787 81 1 0 3.247605 -0.240733 2.791631 82 6 0 7.249788 -0.585722 -0.621171 83 8 0 8.531979 -0.269934 -0.803841 84 8 0 6.531536 -1.018429 -1.504680 85 6 0 9.039781 -0.396519 -2.150690 86 1 0 8.482453 0.257939 -2.824520 87 1 0 10.083688 -0.092206 -2.088398 88 1 0 8.953332 -1.430899 -2.490563 89 6 0 -2.547857 1.647803 -5.266893 90 1 0 -1.679591 1.681777 -5.922676 91 1 0 -3.468611 1.521034 -5.839957 92 1 0 -2.611711 2.552173 -4.657947 93 19 0 -2.727986 1.988107 -0.258333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0928256 0.0267144 0.0237511 Leave Link 202 at Thu Oct 23 07:11:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8960.3575909026 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:11:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.52D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 774 776 784 793 802 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:11:56 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:11:56 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.015010 0.000969 0.001374 Rot= 1.000000 0.000123 -0.000274 -0.000261 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81264760948 Leave Link 401 at Thu Oct 23 07:12:15 2014, MaxMem= 1048576000 cpu: 147.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99186627578 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99186627578 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-02 BMatP= 3.17D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.48D-04 MaxDP=3.44D-02 OVMax= 3.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.48D-04 CP: 9.99D-01 E= -3496.05089821615 Delta-E= -0.059031940373 Rises=F Damp=F DIIS: error= 6.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05089821615 IErMin= 2 ErrMin= 6.71D-04 ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 3.17D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 Coeff-Com: -0.365D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.363D-01 0.104D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=6.42D-03 DE=-5.90D-02 OVMax= 1.19D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.04D-05 CP: 9.99D-01 1.05D+00 E= -3496.05025790303 Delta-E= 0.000640313117 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05089821615 IErMin= 2 ErrMin= 6.71D-04 ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.484D-01 0.660D+00 0.388D+00 Coeff-En: 0.000D+00 0.622D+00 0.378D+00 Coeff: -0.126D-01 0.632D+00 0.381D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=5.22D-03 DE= 6.40D-04 OVMax= 9.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 9.99D-01 1.07D+00 4.06D-01 E= -3496.05199516458 Delta-E= -0.001737261544 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05199516458 IErMin= 4 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.211D-01 0.230D+00 0.225D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.230D+00 0.224D+00 0.567D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.59D-03 DE=-1.74D-03 OVMax= 2.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.71D-06 CP: 9.99D-01 1.08D+00 4.66D-01 6.42D-01 E= -3496.05208044193 Delta-E= -0.000085277348 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05208044193 IErMin= 5 ErrMin= 9.88D-05 ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-02 0.681D-01 0.986D-01 0.369D+00 0.472D+00 Coeff: -0.743D-02 0.681D-01 0.986D-01 0.369D+00 0.472D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=5.27D-04 DE=-8.53D-05 OVMax= 7.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 9.99D-01 1.08D+00 4.73D-01 7.37D-01 6.31D-01 E= -3496.05209830867 Delta-E= -0.000017866741 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05209830867 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-03-0.741D-03 0.144D-01 0.866D-01 0.192D+00 0.709D+00 Coeff: -0.572D-03-0.741D-03 0.144D-01 0.866D-01 0.192D+00 0.709D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.48D-04 DE=-1.79D-05 OVMax= 2.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.46D-07 CP: 9.99D-01 1.08D+00 4.78D-01 7.52D-01 6.69D-01 CP: 7.63D-01 E= -3496.05209874846 Delta-E= -0.000000439792 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05209874846 IErMin= 7 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.786D-02-0.105D-02 0.175D-01 0.741D-01 0.447D+00 Coeff-Com: 0.470D+00 Coeff: 0.399D-03-0.786D-02-0.105D-02 0.175D-01 0.741D-01 0.447D+00 Coeff: 0.470D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=8.15D-05 DE=-4.40D-07 OVMax= 1.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 9.99D-01 1.08D+00 4.78D-01 7.54D-01 6.79D-01 CP: 8.28D-01 5.71D-01 E= -3496.05209892280 Delta-E= -0.000000174339 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05209892280 IErMin= 8 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.513D-02-0.287D-02-0.136D-02 0.206D-01 0.189D+00 Coeff-Com: 0.301D+00 0.498D+00 Coeff: 0.345D-03-0.513D-02-0.287D-02-0.136D-02 0.206D-01 0.189D+00 Coeff: 0.301D+00 0.498D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.48D-05 DE=-1.74D-07 OVMax= 4.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 9.99D-01 1.08D+00 4.77D-01 7.54D-01 6.83D-01 CP: 8.42D-01 6.30D-01 6.66D-01 E= -3496.05209894614 Delta-E= -0.000000023339 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05209894614 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 3.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.143D-02-0.130D-02-0.334D-02-0.455D-03 0.309D-01 Coeff-Com: 0.858D-01 0.262D+00 0.628D+00 Coeff: 0.115D-03-0.143D-02-0.130D-02-0.334D-02-0.455D-03 0.309D-01 Coeff: 0.858D-01 0.262D+00 0.628D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=5.44D-06 DE=-2.33D-08 OVMax= 7.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 9.99D-01 1.08D+00 4.78D-01 7.55D-01 6.84D-01 CP: 8.47D-01 6.44D-01 7.27D-01 7.73D-01 E= -3496.05209894844 Delta-E= -0.000000002297 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05209894844 IErMin=10 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.428D-04-0.259D-03-0.141D-02-0.262D-02-0.770D-02 Coeff-Com: 0.515D-02 0.663D-01 0.310D+00 0.631D+00 Coeff: 0.134D-04-0.428D-04-0.259D-03-0.141D-02-0.262D-02-0.770D-02 Coeff: 0.515D-02 0.663D-01 0.310D+00 0.631D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.90D-06 DE=-2.30D-09 OVMax= 2.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 9.99D-01 1.08D+00 4.78D-01 7.55D-01 6.84D-01 CP: 8.47D-01 6.49D-01 7.46D-01 8.34D-01 7.66D-01 E= -3496.05209894843 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.05209894844 IErMin=11 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-05 0.124D-03-0.921D-05-0.432D-03-0.136D-02-0.710D-02 Coeff-Com: -0.547D-02 0.102D-01 0.108D+00 0.344D+00 0.552D+00 Coeff: -0.441D-05 0.124D-03-0.921D-05-0.432D-03-0.136D-02-0.710D-02 Coeff: -0.547D-02 0.102D-01 0.108D+00 0.344D+00 0.552D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=6.62D-07 DE= 7.28D-12 OVMax= 1.64D-06 SCF Done: E(RB3LYP) = -3496.05209895 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0075 KE= 3.470058894356D+03 PE=-2.609137614007D+04 EE= 1.016490755586D+04 Leave Link 502 at Thu Oct 23 07:17:12 2014, MaxMem= 1048576000 cpu: 2370.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:17:13 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:17:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:18:31 2014, MaxMem= 1048576000 cpu: 620.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.53080137D+00 7.36107050D-01-1.57014565D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976679 -0.000963315 0.000924610 2 6 -0.002283459 -0.001268362 0.000002664 3 6 -0.000406822 -0.000526863 -0.000462659 4 6 -0.000581302 0.001722251 -0.000703567 5 6 0.000914564 0.000140856 0.001022130 6 1 0.000400710 0.000383474 0.000883939 7 1 0.000848783 -0.000388180 0.000799982 8 1 0.000468334 -0.000498960 -0.000346722 9 1 0.000234134 0.001544813 -0.000196470 10 8 0.001413006 0.004398284 0.000860689 11 8 -0.000368473 0.000374866 -0.002274493 12 8 -0.000427524 -0.000876405 -0.000752248 13 1 0.000861224 0.000081981 -0.001213285 14 8 0.000208943 -0.000773842 -0.001393752 15 1 -0.000221300 -0.000326284 0.001610598 16 6 0.000582012 0.000441563 0.000076961 17 8 -0.000530805 0.001087347 -0.000042552 18 8 -0.000744873 -0.002387472 -0.000199933 19 6 -0.001044617 0.000570737 0.000825895 20 1 -0.000184080 0.000061655 -0.000165108 21 1 -0.000498403 0.000239387 -0.000189660 22 1 0.001087763 0.000749764 0.000028875 23 6 -0.000647203 -0.001318905 -0.001252289 24 6 -0.001226796 0.001205565 0.000746465 25 6 -0.001832817 0.000249009 0.000556219 26 6 -0.000069229 0.000607794 -0.001551391 27 6 0.000225334 -0.000240908 -0.000525855 28 1 0.000319574 0.000780967 0.000671999 29 1 -0.000142242 0.001258030 -0.000038484 30 1 -0.000065014 0.000785272 0.000697236 31 1 0.001031550 -0.000202052 0.000561660 32 1 0.000895183 -0.001116035 -0.000348386 33 8 0.000201068 0.000571769 -0.001199889 34 8 0.000296405 -0.002489461 -0.003575477 35 8 -0.000177606 0.000311291 0.000987209 36 1 0.001482113 0.000294302 -0.003895256 37 8 -0.000287258 0.000361243 -0.000097345 38 1 -0.000062792 -0.001405533 0.000563659 39 6 -0.000207066 0.001786423 -0.001579759 40 8 -0.000143716 -0.002291070 0.000699938 41 8 -0.000299564 -0.000186870 0.002941362 42 6 0.000603921 0.002753077 0.000734771 43 6 0.001651877 0.000234416 0.001183491 44 6 0.000424460 -0.001423577 0.000468994 45 6 -0.000010030 0.000483594 -0.002405861 46 6 0.000826108 -0.000445086 -0.001874024 47 1 -0.000962162 -0.001584535 0.001184545 48 1 -0.000610483 0.001369954 -0.000143780 49 1 -0.000526117 -0.000076557 0.001335273 50 1 0.001058695 -0.001417546 0.002355456 51 1 0.000110851 0.000622728 -0.000739903 52 8 -0.001447301 -0.000496724 0.000919288 53 8 -0.000051073 -0.000892081 -0.001104372 54 8 0.000766025 -0.000699892 0.000177742 55 1 0.000772378 -0.000212053 0.000420653 56 8 0.000757605 -0.000643630 0.000616317 57 1 0.000639369 0.000278466 0.001955632 58 6 -0.000011309 0.000255794 -0.008847129 59 8 0.000035537 -0.000455213 0.004502188 60 8 0.001195197 0.001000958 0.002280502 61 6 0.001937719 0.000801194 0.002910360 62 1 0.000693595 -0.000469811 0.001601698 63 1 0.000347269 0.001666311 0.001153009 64 1 -0.000674652 -0.000693972 0.000098290 65 6 0.000675611 0.000678746 -0.000708186 66 6 0.000190129 0.001022223 0.000676975 67 6 0.000073933 -0.000222199 -0.001230383 68 6 0.000589038 0.000201666 -0.000535192 69 6 0.000467835 -0.000763717 0.000461670 70 1 -0.000641350 0.000472262 -0.000773169 71 1 0.000737379 -0.000602338 0.000719487 72 1 -0.000598072 0.000476959 -0.000678198 73 1 0.000099254 0.001242956 0.000320333 74 1 -0.000486189 -0.000816250 -0.000082398 75 8 -0.000289824 -0.000664785 -0.000882776 76 8 -0.001786069 -0.000548620 0.000858668 77 1 0.001013241 0.000463609 -0.000171301 78 8 -0.000436178 0.000561618 -0.000607479 79 1 0.000858671 -0.000445523 0.000891015 80 8 0.000755235 -0.000697386 0.000329376 81 1 -0.001140653 0.000732184 -0.000324423 82 6 0.001319016 -0.003210223 -0.000660608 83 8 -0.000526553 0.001139593 0.001328662 84 8 -0.001835838 0.001390241 0.000233351 85 6 -0.000497473 0.000093744 0.000985747 86 1 0.000149618 -0.000055958 -0.000215235 87 1 -0.000010453 -0.000068033 -0.000458889 88 1 0.000039301 0.000013365 -0.000130217 89 6 0.000191214 -0.000491473 0.000385360 90 1 -0.000319631 0.000237014 -0.000083946 91 1 0.000051601 0.000155052 0.000000099 92 1 0.000075702 -0.000014475 -0.000051890 93 19 -0.004287032 -0.002984194 -0.001837102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008847129 RMS 0.001224660 Leave Link 716 at Thu Oct 23 07:18:31 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 0.010865128 RMS 0.001761213 Search for a local minimum. Step number 15 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17612D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 14 DE= 1.48D-04 DEPred=-2.22D-03 R=-6.65D-02 Trust test=-6.65D-02 RLast= 5.50D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49740. Iteration 1 RMS(Cart)= 0.05478791 RMS(Int)= 0.00066956 Iteration 2 RMS(Cart)= 0.00139833 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002308 ITry= 1 IFail=0 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 -0.00131 -0.00053 0.00000 -0.00052 2.53334 R2 2.59731 -0.00093 -0.00010 0.00000 -0.00016 2.59715 R3 2.85833 -0.00145 -0.00111 0.00000 -0.00112 2.85721 R4 2.89415 -0.00092 -0.00001 0.00000 -0.00001 2.89414 R5 2.06767 -0.00153 -0.00035 0.00000 -0.00035 2.06731 R6 2.70606 0.00165 -0.00067 0.00000 -0.00065 2.70540 R7 2.65783 0.00101 0.00008 0.00000 0.00008 2.65791 R8 2.91050 0.00051 0.00147 0.00000 0.00148 2.91198 R9 2.07421 -0.00103 -0.00070 0.00000 -0.00070 2.07351 R10 2.70300 0.00012 -0.00008 0.00000 -0.00008 2.70292 R11 2.84518 0.00045 0.00094 0.00000 0.00095 2.84614 R12 2.07140 -0.00109 -0.00086 0.00000 -0.00086 2.07054 R13 2.69190 0.00093 -0.00140 0.00000 -0.00140 2.69050 R14 2.05005 -0.00075 -0.00052 0.00000 -0.00052 2.04954 R15 5.95262 -0.00118 0.05534 0.00000 0.05534 6.00796 R16 2.69915 -0.00084 0.00029 0.00000 0.00028 2.69943 R17 5.66121 -0.00086 0.05226 0.00000 0.05224 5.71345 R18 1.84495 0.00139 -0.00006 0.00000 -0.00006 1.84489 R19 1.83046 0.00131 0.00070 0.00000 0.00070 1.83116 R20 2.56459 0.00117 0.00031 0.00000 0.00028 2.56486 R21 2.27883 0.00080 0.00009 0.00000 0.00009 2.27892 R22 2.72120 0.00059 0.00043 0.00000 0.00043 2.72163 R23 6.70838 0.00127 -0.03379 0.00000 -0.03377 6.67461 R24 2.06702 0.00005 -0.00003 0.00000 -0.00003 2.06699 R25 2.06256 -0.00007 0.00014 0.00000 0.00014 2.06271 R26 2.06690 -0.00050 0.00012 0.00000 0.00013 2.06704 R27 6.43157 0.00060 -0.02938 0.00000 -0.02938 6.40219 R28 2.89527 -0.00185 -0.00138 0.00000 -0.00137 2.89390 R29 2.07266 -0.00087 0.00091 0.00000 0.00091 2.07356 R30 2.71606 0.00138 -0.00182 0.00000 -0.00176 2.71429 R31 2.89615 -0.00171 -0.00104 0.00000 -0.00104 2.89512 R32 2.89908 -0.00049 -0.00014 0.00000 -0.00015 2.89893 R33 2.07255 -0.00104 -0.00018 0.00000 -0.00018 2.07237 R34 2.69461 0.00409 0.00099 0.00000 0.00100 2.69561 R35 2.67821 0.00711 0.00002 0.00000 0.00002 2.67824 R36 2.94733 0.00056 -0.00013 0.00000 -0.00015 2.94719 R37 2.08461 -0.00076 -0.00024 0.00000 -0.00024 2.08437 R38 2.66451 0.00274 0.00032 0.00000 0.00032 2.66482 R39 2.93104 -0.00137 -0.00092 0.00000 -0.00093 2.93011 R40 2.08068 -0.00102 -0.00025 0.00000 -0.00025 2.08043 R41 2.67310 0.00080 -0.00052 0.00000 -0.00052 2.67258 R42 2.07384 -0.00115 -0.00118 0.00000 -0.00118 2.07265 R43 5.98454 0.00108 0.03479 0.00000 0.03478 6.01932 R44 2.72060 -0.00130 -0.00062 0.00000 -0.00062 2.71998 R45 1.85657 0.00073 0.00090 0.00000 0.00090 1.85747 R46 1.83068 0.00147 0.00059 0.00000 0.00059 1.83127 R47 2.50906 -0.00123 0.00037 0.00000 0.00037 2.50943 R48 2.30824 0.00055 -0.00026 0.00000 -0.00026 2.30798 R49 2.73879 -0.00024 0.00055 0.00000 0.00055 2.73934 R50 2.91401 0.00810 0.00120 0.00000 0.00120 2.91521 R51 2.07283 -0.00213 -0.00044 0.00000 -0.00044 2.07239 R52 2.67784 0.00145 -0.00007 0.00000 -0.00005 2.67779 R53 2.88856 -0.00038 0.00037 0.00000 0.00037 2.88893 R54 2.91651 -0.00244 -0.00222 0.00000 -0.00222 2.91429 R55 2.07078 -0.00096 0.00014 0.00000 0.00014 2.07092 R56 2.69804 0.00040 0.00094 0.00000 0.00095 2.69899 R57 2.67129 -0.00169 -0.00039 0.00000 -0.00039 2.67089 R58 2.91251 -0.00088 0.00040 0.00000 0.00039 2.91291 R59 2.08023 -0.00146 -0.00056 0.00000 -0.00056 2.07967 R60 2.67153 -0.00050 0.00001 0.00000 0.00001 2.67154 R61 2.95380 0.00171 0.00022 0.00000 0.00021 2.95401 R62 2.06668 -0.00137 -0.00065 0.00000 -0.00065 2.06603 R63 2.69561 0.00059 0.00025 0.00000 0.00025 2.69585 R64 2.06193 -0.00288 -0.00124 0.00000 -0.00124 2.06068 R65 2.70422 -0.00145 0.00012 0.00000 0.00012 2.70434 R66 1.84548 0.00082 0.00045 0.00000 0.00045 1.84593 R67 1.83589 0.00168 0.00037 0.00000 0.00037 1.83626 R68 2.53212 0.00767 0.00132 0.00000 0.00132 2.53344 R69 2.31096 -0.00137 0.00019 0.00000 0.00019 2.31115 R70 2.75025 0.00399 0.00193 0.00000 0.00193 2.75218 R71 2.06114 0.00027 0.00013 0.00000 0.00013 2.06127 R72 2.05476 -0.00187 -0.00073 0.00000 -0.00073 2.05403 R73 2.06183 -0.00071 -0.00033 0.00000 -0.00033 2.06150 R74 2.89617 -0.00155 -0.00039 0.00000 -0.00039 2.89578 R75 2.08125 -0.00109 -0.00041 0.00000 -0.00041 2.08084 R76 2.70257 -0.00060 -0.00011 0.00000 -0.00011 2.70246 R77 2.89649 -0.00129 -0.00052 0.00000 -0.00052 2.89597 R78 2.90452 -0.00095 -0.00012 0.00000 -0.00012 2.90440 R79 2.07179 -0.00087 -0.00052 0.00000 -0.00052 2.07127 R80 2.67512 0.00104 0.00054 0.00000 0.00054 2.67566 R81 2.66865 -0.00004 0.00022 0.00000 0.00022 2.66887 R82 2.91402 -0.00058 -0.00061 0.00000 -0.00061 2.91342 R83 2.07482 -0.00119 -0.00057 0.00000 -0.00057 2.07425 R84 2.66397 0.00023 -0.00025 0.00000 -0.00025 2.66372 R85 2.92461 -0.00112 -0.00129 0.00000 -0.00129 2.92332 R86 2.07430 -0.00102 -0.00057 0.00000 -0.00057 2.07373 R87 2.68138 0.00035 -0.00036 0.00000 -0.00036 2.68102 R88 2.07902 -0.00128 -0.00067 0.00000 -0.00067 2.07835 R89 1.83217 0.00113 0.00057 0.00000 0.00057 1.83274 R90 1.83565 0.00129 0.00048 0.00000 0.00048 1.83613 R91 1.83228 0.00133 0.00043 0.00000 0.00043 1.83271 R92 2.51916 -0.00075 -0.00024 0.00000 -0.00024 2.51892 R93 2.30183 0.00042 0.00000 0.00000 0.00000 2.30184 R94 2.73057 -0.00028 0.00030 0.00000 0.00030 2.73086 R95 2.06403 0.00003 -0.00002 0.00000 -0.00002 2.06400 R96 2.05818 -0.00005 -0.00003 0.00000 -0.00003 2.05815 R97 2.06398 0.00002 0.00001 0.00000 0.00001 2.06399 R98 2.05719 -0.00020 -0.00011 0.00000 -0.00011 2.05708 R99 2.06340 -0.00006 0.00003 0.00000 0.00003 2.06344 R100 2.06385 -0.00005 -0.00002 0.00000 -0.00002 2.06383 A1 2.17145 0.00024 -0.00088 0.00000 -0.00086 2.17059 A2 2.24998 0.00027 0.00086 0.00000 0.00091 2.25089 A3 1.86046 -0.00050 0.00014 0.00000 0.00007 1.86053 A4 1.96455 -0.00006 -0.00113 0.00000 -0.00112 1.96343 A5 1.94041 0.00020 0.00223 0.00000 0.00226 1.94267 A6 1.94462 -0.00079 0.00122 0.00000 0.00121 1.94583 A7 1.90199 -0.00012 -0.00076 0.00000 -0.00079 1.90120 A8 1.94796 0.00046 -0.00095 0.00000 -0.00095 1.94701 A9 1.75324 0.00038 -0.00050 0.00000 -0.00051 1.75273 A10 1.91600 -0.00082 0.00060 0.00000 0.00061 1.91661 A11 1.90239 0.00031 0.00032 0.00000 0.00032 1.90272 A12 1.91523 -0.00029 0.00055 0.00000 0.00055 1.91578 A13 1.89542 0.00013 -0.00028 0.00000 -0.00028 1.89515 A14 1.89943 0.00129 -0.00001 0.00000 -0.00002 1.89941 A15 1.93524 -0.00064 -0.00118 0.00000 -0.00118 1.93406 A16 1.88519 0.00070 0.00026 0.00000 0.00027 1.88546 A17 1.87153 -0.00004 -0.00054 0.00000 -0.00055 1.87098 A18 1.93609 -0.00047 0.00294 0.00000 0.00294 1.93903 A19 1.91361 -0.00012 0.00053 0.00000 0.00053 1.91413 A20 1.99862 -0.00040 -0.00050 0.00000 -0.00051 1.99811 A21 1.85489 0.00032 -0.00273 0.00000 -0.00273 1.85216 A22 2.08569 -0.00014 -0.00088 0.00000 -0.00088 2.08481 A23 2.10186 -0.00010 0.00053 0.00000 0.00053 2.10238 A24 2.09345 0.00025 0.00038 0.00000 0.00037 2.09383 A25 2.09158 -0.00008 0.00178 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-0.00959 -1.38566 D221 0.69403 -0.00023 -0.00794 0.00000 -0.00794 0.68609 D222 2.70111 -0.00028 -0.00866 0.00000 -0.00866 2.69246 D223 1.18188 -0.00049 0.00129 0.00000 0.00128 1.18316 D224 -2.94984 0.00038 0.00380 0.00000 0.00381 -2.94603 D225 -0.90781 0.00021 0.00384 0.00000 0.00384 -0.90396 D226 -1.94456 -0.00514 -0.00476 0.00000 -0.00476 -1.94932 D227 0.07771 0.00125 0.00465 0.00000 0.00466 0.08237 D228 2.21001 0.00103 0.00336 0.00000 0.00336 2.21338 D229 2.30967 -0.00553 -0.00654 0.00000 -0.00655 2.30312 D230 -1.95125 0.00086 0.00287 0.00000 0.00287 -1.94838 D231 0.18106 0.00064 0.00157 0.00000 0.00157 0.18263 D232 0.28353 -0.00635 -0.00645 0.00000 -0.00645 0.27708 D233 2.30579 0.00005 0.00297 0.00000 0.00297 2.30877 D234 -1.84508 -0.00018 0.00167 0.00000 0.00168 -1.84341 D235 1.36432 0.00061 -0.02929 0.00000 -0.02928 1.33504 D236 -0.84843 -0.00147 -0.03075 0.00000 -0.03076 -0.87919 D237 -2.91404 -0.00112 -0.03038 0.00000 -0.03038 -2.94442 D238 2.64615 -0.00087 0.00361 0.00000 0.00361 2.64976 D239 -1.54716 -0.00042 0.00566 0.00000 0.00566 -1.54150 D240 0.56194 -0.00009 0.00449 0.00000 0.00449 0.56643 D241 0.06072 0.00304 -0.00737 0.00000 -0.00736 0.05335 D242 3.05206 0.00798 0.02854 0.00000 0.02854 3.08059 D243 -2.85472 -0.00055 0.01735 0.00000 0.01735 -2.83737 D244 -0.76587 0.00067 0.01934 0.00000 0.01934 -0.74653 D245 1.37669 -0.00020 0.01891 0.00000 0.01891 1.39560 D246 -3.07023 0.00064 0.00713 0.00000 0.00713 -3.06310 D247 1.11661 0.00018 0.00605 0.00000 0.00605 1.12267 D248 -0.97121 -0.00005 0.00660 0.00000 0.00660 -0.96460 D249 1.11812 0.00061 0.00540 0.00000 0.00540 1.12351 D250 -0.97822 0.00015 0.00432 0.00000 0.00432 -0.97390 D251 -3.06605 -0.00007 0.00487 0.00000 0.00487 -3.06117 D252 -0.99319 0.00074 0.00610 0.00000 0.00611 -0.98708 D253 -3.08953 0.00028 0.00503 0.00000 0.00503 -3.08450 D254 1.10584 0.00006 0.00558 0.00000 0.00558 1.11142 D255 1.03621 -0.00014 -0.00180 0.00000 -0.00180 1.03442 D256 -1.04119 -0.00037 -0.00332 0.00000 -0.00332 -1.04450 D257 -3.04895 -0.00147 -0.00375 0.00000 -0.00375 -3.05270 D258 -3.01937 -0.00061 -0.00544 0.00000 -0.00544 -3.02481 D259 0.07230 0.00080 0.00841 0.00000 0.00841 0.08071 D260 -0.93745 -0.00076 -0.00602 0.00000 -0.00603 -0.94347 D261 2.15422 0.00066 0.00782 0.00000 0.00782 2.16204 D262 1.09639 -0.00024 -0.00483 0.00000 -0.00484 1.09156 D263 -2.09513 0.00117 0.00901 0.00000 0.00901 -2.08612 D264 2.98757 -0.00014 0.00264 0.00000 0.00264 2.99021 D265 0.93870 -0.00010 0.00267 0.00000 0.00267 0.94136 D266 -1.08675 0.00002 0.00293 0.00000 0.00293 -1.08382 D267 0.96088 0.00016 0.00364 0.00000 0.00364 0.96452 D268 -1.08799 0.00020 0.00367 0.00000 0.00367 -1.08432 D269 -3.11343 0.00032 0.00393 0.00000 0.00394 -3.10950 D270 -1.18563 -0.00033 0.00255 0.00000 0.00255 -1.18307 D271 3.04868 -0.00029 0.00258 0.00000 0.00258 3.05127 D272 1.02324 -0.00017 0.00285 0.00000 0.00285 1.02609 D273 -1.01782 -0.00009 -0.00257 0.00000 -0.00257 -1.02039 D274 -3.10732 0.00018 -0.00165 0.00000 -0.00165 -3.10898 D275 1.06949 -0.00075 -0.00185 0.00000 -0.00185 1.06764 D276 -2.93397 -0.00001 0.00412 0.00000 0.00412 -2.92986 D277 -0.82991 -0.00041 0.00422 0.00000 0.00422 -0.82568 D278 1.20942 0.00046 0.00474 0.00000 0.00474 1.21416 D279 -0.92873 0.00021 -0.00120 0.00000 -0.00120 -0.92993 D280 1.14839 -0.00002 -0.00049 0.00000 -0.00049 1.14789 D281 -3.08965 0.00003 -0.00069 0.00000 -0.00069 -3.09034 D282 1.10956 0.00021 -0.00077 0.00000 -0.00077 1.10879 D283 -3.09650 -0.00002 -0.00007 0.00000 -0.00007 -3.09657 D284 -1.05136 0.00003 -0.00026 0.00000 -0.00026 -1.05162 D285 -3.12031 0.00031 -0.00134 0.00000 -0.00134 -3.12165 D286 -1.04320 0.00008 -0.00064 0.00000 -0.00064 -1.04383 D287 1.00195 0.00013 -0.00083 0.00000 -0.00083 1.00112 D288 -0.92052 -0.00019 -0.00935 0.00000 -0.00935 -0.92987 D289 1.25905 0.00006 -0.00971 0.00000 -0.00971 1.24934 D290 -2.95363 0.00003 -0.00992 0.00000 -0.00992 -2.96355 D291 -1.15788 0.00037 -0.00315 0.00000 -0.00315 -1.16104 D292 0.93395 -0.00049 -0.00242 0.00000 -0.00242 0.93153 D293 3.01159 -0.00014 -0.00264 0.00000 -0.00263 3.00895 D294 3.04302 0.00049 -0.00460 0.00000 -0.00460 3.03842 D295 -1.14834 -0.00037 -0.00386 0.00000 -0.00386 -1.15220 D296 0.92930 -0.00002 -0.00408 0.00000 -0.00408 0.92522 D297 1.01486 0.00053 -0.00282 0.00000 -0.00282 1.01204 D298 3.10669 -0.00033 -0.00208 0.00000 -0.00208 3.10461 D299 -1.09885 0.00002 -0.00230 0.00000 -0.00230 -1.10115 D300 0.68070 0.00004 0.00221 0.00000 0.00222 0.68292 D301 -1.46822 0.00002 0.00204 0.00000 0.00204 -1.46618 D302 2.75838 0.00014 0.00323 0.00000 0.00323 2.76161 D303 -3.13296 0.00059 0.00597 0.00000 0.00596 -3.12700 D304 0.05707 -0.00067 -0.00743 0.00000 -0.00743 0.04964 D305 1.05203 -0.00006 -0.00089 0.00000 -0.00089 1.05114 D306 3.13660 0.00001 -0.00073 0.00000 -0.00073 3.13586 D307 -1.05925 0.00006 -0.00066 0.00000 -0.00066 -1.05991 Item Value Threshold Converged? Maximum Force 0.010865 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.334680 0.001800 NO RMS Displacement 0.054801 0.001200 NO Predicted change in Energy=-1.066149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:18:31 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.333462 0.923838 1.976935 2 6 0 -5.231892 -0.593564 0.082246 3 6 0 -6.310624 0.326520 -0.496822 4 6 0 -7.348903 0.663210 0.590906 5 6 0 -6.616569 1.251349 1.768254 6 1 0 -6.820379 -0.192821 -1.318040 7 1 0 -8.029442 1.411023 0.168811 8 1 0 -7.106935 1.983467 2.400577 9 1 0 -5.613209 -1.592909 0.311785 10 8 0 -4.651901 -0.034584 1.265774 11 8 0 -4.101333 -0.651002 -0.752495 12 8 0 -5.713545 1.542036 -0.957080 13 1 0 -5.416490 1.369225 -1.870867 14 8 0 -8.151510 -0.470890 0.901873 15 1 0 -7.739646 -0.946062 1.639136 16 6 0 -4.340527 1.535186 2.939427 17 8 0 -4.126041 2.874128 2.881053 18 8 0 -3.608483 0.862436 3.621952 19 6 0 -4.983105 3.832052 2.231387 20 1 0 -5.789426 4.126544 2.909274 21 1 0 -4.348036 4.699174 2.041020 22 1 0 -5.411170 3.444594 1.302356 23 6 0 -2.866549 -1.003234 -2.684962 24 6 0 -1.458941 -1.483804 -0.767598 25 6 0 -1.883816 -2.923155 -1.085481 26 6 0 -3.425759 -2.972307 -1.314170 27 6 0 -3.967179 -1.605430 -1.806828 28 1 0 -2.503116 -1.758495 -3.393148 29 1 0 -1.651304 -3.543995 -0.203944 30 1 0 -3.588294 -3.704989 -2.119639 31 1 0 -4.910068 -1.728650 -2.353410 32 1 0 -1.968176 -1.158312 0.147486 33 8 0 -1.796829 -0.585016 -1.822484 34 8 0 -0.072453 -1.376192 -0.494283 35 8 0 -1.251738 -3.407546 -2.249270 36 1 0 -0.283861 -3.429497 -2.079306 37 8 0 -4.143377 -3.309440 -0.143051 38 1 0 -3.962912 -4.236308 0.074753 39 6 0 -3.271004 0.243384 -3.478357 40 8 0 -2.327484 0.562730 -4.356534 41 8 0 -4.313328 0.866094 -3.346270 42 6 0 1.469504 0.427113 -0.719793 43 6 0 3.300208 -0.921483 0.113962 44 6 0 3.306308 -1.444243 -1.336895 45 6 0 1.906119 -1.822387 -1.858940 46 6 0 0.824704 -0.772548 -1.444263 47 1 0 2.080013 0.997610 -1.430056 48 1 0 3.933826 -2.347978 -1.361693 49 1 0 1.997006 -1.836337 -2.948364 50 1 0 0.270222 -0.419602 -2.314377 51 1 0 3.185444 -1.747965 0.824399 52 8 0 2.234868 -0.010948 0.389389 53 8 0 4.505825 -0.231789 0.375572 54 8 0 3.795439 -0.458586 -2.224497 55 1 0 4.741289 -0.353334 -2.004326 56 8 0 1.505313 -3.140834 -1.489896 57 1 0 1.243867 -3.106321 -0.554660 58 6 0 0.325280 1.348554 -0.296960 59 8 0 -0.283060 1.317485 0.897305 60 8 0 -0.156907 2.095006 -1.137229 61 6 0 0.046364 0.469291 2.034460 62 1 0 -0.845568 0.515230 2.660672 63 1 0 0.252890 -0.546471 1.707308 64 1 0 0.899900 0.898032 2.561448 65 6 0 6.872327 -0.420936 0.835882 66 6 0 6.859794 1.305172 2.474712 67 6 0 5.450260 0.923915 2.954344 68 6 0 5.186457 -0.572035 2.690866 69 6 0 5.463520 -0.898159 1.204278 70 1 0 7.588650 -1.008589 1.430892 71 1 0 4.736211 1.506576 2.358139 72 1 0 5.860767 -1.173068 3.313994 73 1 0 5.407360 -1.985383 1.048125 74 1 0 7.000639 2.391395 2.515278 75 8 0 7.056380 0.969871 1.113208 76 8 0 7.767956 0.641790 3.328983 77 1 0 8.654884 1.005649 3.182139 78 8 0 5.243976 1.296889 4.297941 79 1 0 5.975586 0.912512 4.808902 80 8 0 3.870702 -0.956141 3.057014 81 1 0 3.279809 -0.231379 2.799853 82 6 0 7.248893 -0.612397 -0.637224 83 8 0 8.531321 -0.305863 -0.832634 84 8 0 6.512732 -1.022980 -1.516545 85 6 0 9.020888 -0.423402 -2.187201 86 1 0 8.460401 0.241794 -2.847746 87 1 0 10.068004 -0.128196 -2.136206 88 1 0 8.921661 -1.453679 -2.535950 89 6 0 -2.571508 1.715536 -5.200816 90 1 0 -1.676485 1.809832 -5.813194 91 1 0 -3.454052 1.540396 -5.819474 92 1 0 -2.720592 2.607528 -4.588544 93 19 0 -2.767938 2.018394 -0.265161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0933140 0.0264659 0.0236026 Leave Link 202 at Thu Oct 23 07:18:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8944.1490820896 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:18:31 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= 883 RedAO= T EigKep= 9.60D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 771 777 786 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:18:34 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:18:34 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.007550 0.000532 0.000525 Rot= 1.000000 0.000073 -0.000141 -0.000133 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.007459 -0.000431 -0.000853 Rot= 1.000000 -0.000045 0.000132 0.000127 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.03D-01 Max alpha theta= 5.370 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 07:18:39 2014, MaxMem= 1048576000 cpu: 34.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05310550908 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05310550908 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.207 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.32D-03 OVMax= 1.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -3496.05310331300 Delta-E= 0.000002196082 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3496.05310550908 IErMin= 2 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.553D+00 0.447D+00 Coeff-En: 0.524D+00 0.476D+00 Coeff: 0.537D+00 0.463D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.05D-03 DE= 2.20D-06 OVMax= 1.32D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 7.06D-01 E= -3496.05313036457 Delta-E= -0.000027051567 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05313036457 IErMin= 3 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 2.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-01 0.244D+00 0.718D+00 Coeff: 0.386D-01 0.244D+00 0.718D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=3.48D-04 DE=-2.71D-05 OVMax= 5.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 7.95D-01 7.41D-01 E= -3496.05313263721 Delta-E= -0.000002272647 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05313263721 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-02 0.139D+00 0.495D+00 0.375D+00 Coeff: -0.913D-02 0.139D+00 0.495D+00 0.375D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.37D-04 DE=-2.27D-06 OVMax= 2.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 7.92D-01 7.91D-01 3.99D-01 E= -3496.05313349247 Delta-E= -0.000000855258 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05313349247 IErMin= 5 ErrMin= 3.53D-06 ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-02 0.596D-01 0.221D+00 0.205D+00 0.523D+00 Coeff: -0.777D-02 0.596D-01 0.221D+00 0.205D+00 0.523D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.40D-05 DE=-8.55D-07 OVMax= 2.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 7.94D-01 7.91D-01 4.21D-01 5.96D-01 E= -3496.05313351279 Delta-E= -0.000000020314 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05313351279 IErMin= 6 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.107D-01 0.413D-01 0.465D-01 0.207D+00 0.696D+00 Coeff: -0.200D-02 0.107D-01 0.413D-01 0.465D-01 0.207D+00 0.696D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=4.27D-06 DE=-2.03D-08 OVMax= 4.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 7.94D-01 7.92D-01 4.25D-01 6.48D-01 CP: 8.01D-01 E= -3496.05313351364 Delta-E= -0.000000000849 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05313351364 IErMin= 7 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03 0.185D-02 0.774D-02 0.116D-01 0.755D-01 0.368D+00 Coeff-Com: 0.536D+00 Coeff: -0.547D-03 0.185D-02 0.774D-02 0.116D-01 0.755D-01 0.368D+00 Coeff: 0.536D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.85D-06 DE=-8.49D-10 OVMax= 3.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 7.94D-01 7.92D-01 4.26D-01 6.51D-01 CP: 8.38D-01 6.55D-01 E= -3496.05313351410 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05313351410 IErMin= 8 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-04-0.442D-03-0.125D-02 0.422D-03 0.175D-01 0.135D+00 Coeff-Com: 0.346D+00 0.503D+00 Coeff: -0.509D-04-0.442D-03-0.125D-02 0.422D-03 0.175D-01 0.135D+00 Coeff: 0.346D+00 0.503D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=1.08D-06 DE=-4.60D-10 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.61D-09 CP: 1.00D+00 7.94D-01 7.92D-01 4.26D-01 6.53D-01 CP: 8.47D-01 7.11D-01 6.12D-01 E= -3496.05313351375 Delta-E= 0.000000000347 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.05313351410 IErMin= 9 ErrMin= 6.46D-08 ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.525D-03-0.178D-02-0.122D-02 0.146D-02 0.386D-01 Coeff-Com: 0.150D+00 0.319D+00 0.494D+00 Coeff: 0.298D-04-0.525D-03-0.178D-02-0.122D-02 0.146D-02 0.386D-01 Coeff: 0.150D+00 0.319D+00 0.494D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=3.54D-07 DE= 3.47D-10 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -3496.05313351 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0075 KE= 3.470029813291D+03 PE=-2.605907471326D+04 EE= 1.014884268437D+04 Leave Link 502 at Thu Oct 23 07:22:25 2014, MaxMem= 1048576000 cpu: 1806.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:22:26 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:22:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:23:43 2014, MaxMem= 1048576000 cpu: 615.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.44666586D+00 8.01773860D-01-1.55161520D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001080256 -0.001196230 0.000933955 2 6 -0.001858939 -0.001304125 -0.000028643 3 6 -0.000428647 -0.000063677 -0.000211314 4 6 -0.000287195 0.001653418 -0.000656101 5 6 0.000715035 0.000184295 0.000600332 6 1 0.000259823 0.000230705 0.000763936 7 1 0.000769652 -0.000196549 0.000732641 8 1 0.000365289 -0.000397649 -0.000256874 9 1 0.000211226 0.001191280 -0.000110215 10 8 0.001499983 0.004441957 0.000639805 11 8 0.000015745 0.000466945 -0.002074991 12 8 -0.000591204 -0.000691761 0.000040450 13 1 0.000900063 0.000157408 -0.001200811 14 8 0.000138825 -0.001190172 -0.001210140 15 1 -0.000337299 -0.000102176 0.001458304 16 6 0.001041522 -0.000345717 -0.000075491 17 8 -0.000421820 0.001661777 -0.000178598 18 8 -0.000855001 -0.001896668 -0.000009337 19 6 -0.001065138 0.000409441 0.000990608 20 1 -0.000205499 0.000050374 -0.000187253 21 1 -0.000457214 0.000221034 -0.000170172 22 1 0.001062481 0.000770757 0.000043598 23 6 -0.000485093 -0.001364365 -0.001529552 24 6 -0.001074628 0.000565224 0.000466037 25 6 -0.001775992 0.000472123 0.000417485 26 6 0.000267427 0.000445508 -0.001330317 27 6 0.000229501 -0.000043670 -0.000326099 28 1 0.000323165 0.000929032 0.000635567 29 1 -0.000059318 0.000872786 -0.000265498 30 1 -0.000132722 0.000676126 0.000662250 31 1 0.000759533 -0.000231011 0.000399834 32 1 0.001126178 -0.000940916 -0.000297106 33 8 0.000343006 0.001322074 -0.000562661 34 8 0.000653257 0.000105559 -0.000809582 35 8 0.000074000 0.000264411 0.000430003 36 1 0.001259146 -0.000475344 -0.001793875 37 8 -0.000576366 0.000572168 0.000175124 38 1 -0.000024042 -0.001066164 0.000371921 39 6 -0.000386456 0.000360954 -0.002288692 40 8 -0.000236036 -0.001793323 0.000797835 41 8 -0.000019593 0.000494644 0.002278695 42 6 0.000047456 0.001671991 0.000341714 43 6 0.001249878 -0.000310540 0.000525478 44 6 0.000458134 -0.000494514 -0.000548678 45 6 0.000714289 0.000672883 -0.001775632 46 6 0.000206279 -0.001137881 -0.001718532 47 1 -0.000510433 -0.001412288 0.001009122 48 1 -0.000624470 0.000941726 -0.000124365 49 1 -0.000461954 -0.000222903 0.001144901 50 1 0.001117388 -0.000694215 0.001866266 51 1 0.000071458 0.000754605 -0.000517777 52 8 -0.000271701 -0.000994322 0.000572182 53 8 -0.000333476 -0.000153295 -0.000371651 54 8 -0.000546298 -0.000588796 0.000325756 55 1 0.000743609 -0.000051950 0.000353361 56 8 0.001129719 -0.000598234 -0.000085652 57 1 -0.000263460 0.000045667 0.001139158 58 6 0.000975526 0.002284080 -0.005672601 59 8 -0.001294029 -0.000672220 0.002559101 60 8 -0.000085279 -0.000364010 0.001915301 61 6 0.000751049 0.000836095 0.000976244 62 1 0.000410223 -0.000459373 0.000997893 63 1 -0.000196282 0.000840891 0.000693022 64 1 -0.000302480 -0.000679869 0.000032083 65 6 0.000527010 0.000284415 -0.000540694 66 6 0.000260650 0.000995266 0.000621498 67 6 0.000156719 -0.000344593 -0.000993187 68 6 0.000666017 0.000106973 -0.000523807 69 6 0.000185666 -0.000799035 0.000175578 70 1 -0.000589329 0.000505690 -0.000526167 71 1 0.000695804 -0.000481622 0.000539407 72 1 -0.000384539 0.000490007 -0.000532775 73 1 0.000081745 0.000951778 0.000239578 74 1 -0.000499239 -0.000658364 -0.000126554 75 8 -0.000044312 -0.000742203 -0.000873290 76 8 -0.001730562 -0.000508884 0.000669034 77 1 0.000694818 0.000382867 -0.000208380 78 8 -0.000275483 0.000364202 -0.000339670 79 1 0.000694209 -0.000277011 0.000778939 80 8 0.000314978 -0.000429529 0.000525997 81 1 -0.000987841 0.000579755 -0.000136906 82 6 0.001024297 -0.001167368 -0.000650435 83 8 -0.000644016 0.000395648 0.001062119 84 8 -0.000584087 0.000465015 0.000150927 85 6 -0.000429720 0.000072851 0.000825629 86 1 0.000100210 -0.000022820 -0.000149877 87 1 -0.000020687 -0.000064949 -0.000358505 88 1 0.000040189 0.000007480 -0.000094258 89 6 0.000155027 -0.000574354 0.000479646 90 1 -0.000260210 0.000196041 -0.000037926 91 1 0.000032442 0.000116291 0.000019939 92 1 0.000143479 0.000012193 -0.000037132 93 19 -0.001964784 -0.004289748 -0.000860482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005672601 RMS 0.000936259 Leave Link 716 at Thu Oct 23 07:23:43 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 0.004972815 RMS 0.000760464 Search for a local minimum. Step number 16 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76046D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 12 15 14 16 ITU= 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00315 0.00328 0.00397 0.00458 Eigenvalues --- 0.00502 0.00522 0.00570 0.00641 0.00766 Eigenvalues --- 0.00809 0.00897 0.01046 0.01158 0.01187 Eigenvalues --- 0.01257 0.01303 0.01342 0.01382 0.01421 Eigenvalues --- 0.01472 0.01504 0.01506 0.01533 0.01554 Eigenvalues --- 0.01575 0.01581 0.01594 0.01599 0.01611 Eigenvalues --- 0.01651 0.01678 0.01685 0.01714 0.01731 Eigenvalues --- 0.01775 0.01856 0.02042 0.02066 0.02247 Eigenvalues --- 0.02295 0.02343 0.02610 0.02701 0.02843 Eigenvalues --- 0.02937 0.03014 0.03217 0.03277 0.03439 Eigenvalues --- 0.03556 0.03621 0.04033 0.04177 0.04273 Eigenvalues --- 0.04332 0.04386 0.04442 0.04516 0.04572 Eigenvalues --- 0.04674 0.04747 0.04790 0.04816 0.04867 Eigenvalues --- 0.04898 0.04994 0.05040 0.05060 0.05209 Eigenvalues --- 0.05267 0.05291 0.05443 0.05512 0.05586 Eigenvalues --- 0.05631 0.05856 0.05911 0.06007 0.06229 Eigenvalues --- 0.06238 0.06310 0.06441 0.06458 0.06507 Eigenvalues --- 0.06580 0.06655 0.06816 0.06908 0.06951 Eigenvalues --- 0.07023 0.07030 0.07153 0.07263 0.07306 Eigenvalues --- 0.07351 0.07456 0.07662 0.07759 0.07819 Eigenvalues --- 0.07974 0.08246 0.08505 0.08767 0.09079 Eigenvalues --- 0.09181 0.09545 0.09868 0.10358 0.10369 Eigenvalues --- 0.10419 0.10435 0.10709 0.10819 0.10823 Eigenvalues --- 0.11001 0.11041 0.11324 0.11559 0.12117 Eigenvalues --- 0.12801 0.13117 0.13393 0.13446 0.13794 Eigenvalues --- 0.14408 0.14594 0.14799 0.14977 0.15620 Eigenvalues --- 0.15790 0.15925 0.15951 0.15981 0.15986 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16025 0.16060 0.16248 0.16463 0.16819 Eigenvalues --- 0.17064 0.17485 0.17523 0.17608 0.17980 Eigenvalues --- 0.18183 0.18858 0.19382 0.19691 0.20108 Eigenvalues --- 0.20355 0.20609 0.20840 0.21593 0.23248 Eigenvalues --- 0.23592 0.24132 0.24688 0.24791 0.24838 Eigenvalues --- 0.24949 0.24982 0.25000 0.25024 0.25175 Eigenvalues --- 0.25237 0.25391 0.25540 0.25607 0.25767 Eigenvalues --- 0.26242 0.26446 0.26572 0.26608 0.26740 Eigenvalues --- 0.26913 0.27144 0.28187 0.28787 0.29027 Eigenvalues --- 0.29252 0.29318 0.30174 0.31170 0.31452 Eigenvalues --- 0.31464 0.31493 0.31523 0.31566 0.31661 Eigenvalues --- 0.31720 0.31762 0.31808 0.31877 0.31911 Eigenvalues --- 0.31923 0.31953 0.32002 0.32030 0.32067 Eigenvalues --- 0.32115 0.32603 0.33585 0.34010 0.34024 Eigenvalues --- 0.34063 0.34164 0.34186 0.34222 0.34225 Eigenvalues --- 0.34238 0.34270 0.34288 0.34374 0.34461 Eigenvalues --- 0.34735 0.35198 0.37779 0.38190 0.39734 Eigenvalues --- 0.39956 0.40306 0.40884 0.41124 0.41314 Eigenvalues --- 0.41679 0.41962 0.42429 0.42681 0.43011 Eigenvalues --- 0.43357 0.43580 0.43959 0.44200 0.44366 Eigenvalues --- 0.44699 0.45036 0.45209 0.45499 0.45611 Eigenvalues --- 0.45800 0.46006 0.48291 0.49147 0.53443 Eigenvalues --- 0.53761 0.54355 0.55310 0.55743 0.56341 Eigenvalues --- 0.56628 0.57028 0.57511 0.57703 0.57812 Eigenvalues --- 0.58030 0.58126 0.60607 0.86709 0.94747 Eigenvalues --- 0.96826 0.97203 1.00971 RFO step: Lambda=-3.84219018D-03 EMin= 1.61258868D-03 Quartic linear search produced a step of -0.00053. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.05849911 RMS(Int)= 0.00084457 Iteration 2 RMS(Cart)= 0.00176603 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00004013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004013 ITry= 1 IFail=0 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53334 -0.00107 0.00000 -0.00080 -0.00081 2.53253 R2 2.59715 -0.00085 0.00000 -0.00130 -0.00119 2.59596 R3 2.85721 -0.00112 0.00000 -0.00074 -0.00072 2.85649 R4 2.89414 -0.00054 0.00000 -0.00113 -0.00112 2.89302 R5 2.06731 -0.00118 0.00000 -0.00215 -0.00215 2.06516 R6 2.70540 0.00158 0.00000 0.00291 0.00286 2.70827 R7 2.65791 0.00147 0.00000 0.00205 0.00202 2.65993 R8 2.91198 0.00025 0.00000 -0.00123 -0.00123 2.91074 R9 2.07351 -0.00080 0.00000 -0.00120 -0.00120 2.07231 R10 2.70292 0.00004 0.00000 0.00060 0.00060 2.70352 R11 2.84614 0.00014 0.00000 -0.00091 -0.00093 2.84521 R12 2.07054 -0.00090 0.00000 -0.00128 -0.00128 2.06926 R13 2.69050 0.00120 0.00000 0.00384 0.00384 2.69434 R14 2.04954 -0.00058 0.00000 -0.00076 -0.00076 2.04878 R15 6.00796 -0.00145 0.00003 -0.08172 -0.08165 5.92631 R16 2.69943 -0.00013 0.00000 0.00032 0.00032 2.69975 R17 5.71345 -0.00100 0.00003 -0.07353 -0.07348 5.63997 R18 1.84489 0.00137 0.00000 0.00190 0.00190 1.84679 R19 1.83116 0.00102 0.00000 0.00094 0.00094 1.83210 R20 2.56486 0.00161 0.00000 0.00144 0.00150 2.56637 R21 2.27892 0.00053 0.00000 0.00021 0.00021 2.27913 R22 2.72163 0.00048 0.00000 0.00168 0.00166 2.72329 R23 6.67461 0.00113 -0.00002 0.05214 0.05206 6.72667 R24 2.06699 0.00005 0.00000 0.00008 0.00008 2.06707 R25 2.06271 -0.00006 0.00000 -0.00031 -0.00031 2.06240 R26 2.06704 -0.00039 0.00000 -0.00018 -0.00022 2.06682 R27 6.40219 0.00060 -0.00002 0.04422 0.04421 6.44641 R28 2.89390 -0.00092 0.00000 -0.00011 -0.00015 2.89375 R29 2.07356 -0.00094 0.00000 -0.00337 -0.00337 2.07019 R30 2.71429 0.00111 0.00000 0.00402 0.00389 2.71818 R31 2.89512 -0.00145 0.00000 -0.00153 -0.00153 2.89359 R32 2.89893 -0.00017 0.00000 -0.00195 -0.00192 2.89701 R33 2.07237 -0.00105 0.00000 -0.00218 -0.00218 2.07019 R34 2.69561 0.00179 0.00000 0.00081 0.00080 2.69641 R35 2.67824 0.00324 0.00000 0.00320 0.00320 2.68143 R36 2.94719 0.00064 0.00000 0.00018 0.00021 2.94739 R37 2.08437 -0.00071 0.00000 -0.00152 -0.00152 2.08285 R38 2.66482 0.00180 0.00000 0.00221 0.00221 2.66704 R39 2.93011 -0.00101 0.00000 -0.00099 -0.00099 2.92912 R40 2.08043 -0.00092 0.00000 -0.00198 -0.00198 2.07846 R41 2.67258 0.00088 0.00000 0.00177 0.00177 2.67435 R42 2.07265 -0.00083 0.00000 -0.00067 -0.00067 2.07198 R43 6.01932 -0.00019 0.00002 -0.03276 -0.03270 5.98662 R44 2.71998 -0.00093 0.00000 -0.00041 -0.00041 2.71958 R45 1.85747 0.00094 0.00000 0.00126 0.00126 1.85873 R46 1.83127 0.00110 0.00000 0.00117 0.00117 1.83244 R47 2.50943 -0.00143 0.00000 -0.00251 -0.00251 2.50692 R48 2.30798 0.00052 0.00000 0.00038 0.00038 2.30837 R49 2.73934 -0.00046 0.00000 -0.00030 -0.00030 2.73904 R50 2.91521 0.00297 0.00000 0.00122 0.00123 2.91645 R51 2.07239 -0.00167 0.00000 -0.00280 -0.00280 2.06959 R52 2.67779 0.00052 0.00000 0.00038 0.00038 2.67817 R53 2.88893 0.00130 0.00000 0.00146 0.00146 2.89038 R54 2.91429 -0.00071 0.00000 0.00100 0.00100 2.91529 R55 2.07092 -0.00091 0.00000 -0.00250 -0.00250 2.06842 R56 2.69899 0.00000 0.00000 -0.00030 -0.00030 2.69869 R57 2.67089 -0.00108 0.00000 -0.00035 -0.00035 2.67054 R58 2.91291 -0.00063 0.00000 -0.00149 -0.00150 2.91141 R59 2.07967 -0.00113 0.00000 -0.00192 -0.00192 2.07775 R60 2.67154 -0.00080 0.00000 -0.00094 -0.00094 2.67060 R61 2.95401 0.00102 0.00000 0.00094 0.00094 2.95495 R62 2.06603 -0.00118 0.00000 -0.00207 -0.00207 2.06397 R63 2.69585 0.00054 0.00000 0.00129 0.00129 2.69715 R64 2.06068 -0.00228 0.00000 -0.00337 -0.00337 2.05731 R65 2.70434 -0.00086 0.00000 -0.00142 -0.00142 2.70293 R66 1.84593 0.00079 0.00000 0.00140 0.00140 1.84733 R67 1.83626 0.00117 0.00000 0.00150 0.00150 1.83776 R68 2.53344 0.00497 0.00000 0.00190 0.00191 2.53534 R69 2.31115 -0.00150 0.00000 -0.00040 -0.00040 2.31074 R70 2.75218 0.00194 0.00000 0.00119 0.00119 2.75337 R71 2.06127 0.00022 0.00000 0.00000 0.00000 2.06127 R72 2.05403 -0.00103 0.00000 -0.00082 -0.00082 2.05321 R73 2.06150 -0.00049 0.00000 -0.00039 -0.00039 2.06111 R74 2.89578 -0.00055 0.00000 -0.00102 -0.00102 2.89476 R75 2.08084 -0.00094 0.00000 -0.00177 -0.00177 2.07907 R76 2.70246 -0.00059 0.00000 -0.00048 -0.00048 2.70198 R77 2.89597 -0.00083 0.00000 -0.00126 -0.00126 2.89471 R78 2.90440 -0.00116 0.00000 -0.00317 -0.00317 2.90123 R79 2.07127 -0.00072 0.00000 -0.00121 -0.00121 2.07006 R80 2.67566 0.00077 0.00000 0.00076 0.00076 2.67642 R81 2.66887 -0.00033 0.00000 -0.00002 -0.00002 2.66886 R82 2.91342 -0.00062 0.00000 -0.00113 -0.00113 2.91229 R83 2.07425 -0.00100 0.00000 -0.00163 -0.00163 2.07261 R84 2.66372 0.00038 0.00000 0.00101 0.00101 2.66473 R85 2.92332 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0.00108 3.13694 D307 -1.05991 0.00005 0.00000 0.00132 0.00132 -1.05859 Item Value Threshold Converged? Maximum Force 0.004973 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.365160 0.001800 NO RMS Displacement 0.058192 0.001200 NO Predicted change in Energy=-1.769222D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:23:44 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.386075 0.915121 1.958398 2 6 0 -5.263244 -0.567109 0.037156 3 6 0 -6.320271 0.374395 -0.545926 4 6 0 -7.375232 0.704513 0.526736 5 6 0 -6.661710 1.257693 1.731631 6 1 0 -6.820060 -0.127495 -1.383120 7 1 0 -8.035999 1.470553 0.107681 8 1 0 -7.158323 1.977696 2.372247 9 1 0 -5.660675 -1.562362 0.251183 10 8 0 -4.693559 -0.025658 1.235579 11 8 0 -4.122135 -0.630416 -0.784502 12 8 0 -5.698908 1.589040 -0.976363 13 1 0 -5.376067 1.427365 -1.884497 14 8 0 -8.195902 -0.429840 0.796182 15 1 0 -7.829543 -0.900579 1.560466 16 6 0 -4.409528 1.494405 2.956239 17 8 0 -4.179835 2.832558 2.925831 18 8 0 -3.710676 0.794942 3.646851 19 6 0 -5.018575 3.811898 2.282255 20 1 0 -5.836322 4.097006 2.950465 21 1 0 -4.375404 4.679024 2.122505 22 1 0 -5.430580 3.449149 1.336276 23 6 0 -2.854317 -1.004635 -2.695478 24 6 0 -1.479049 -1.489407 -0.754015 25 6 0 -1.915426 -2.923697 -1.074294 26 6 0 -3.454948 -2.957513 -1.322024 27 6 0 -3.975968 -1.589958 -1.832806 28 1 0 -2.481862 -1.764679 -3.390980 29 1 0 -1.701611 -3.543934 -0.188612 30 1 0 -3.617214 -3.695146 -2.121579 31 1 0 -4.910109 -1.710064 -2.394189 32 1 0 -1.992794 -1.160460 0.155917 33 8 0 -1.799753 -0.586366 -1.811203 34 8 0 -0.092902 -1.401319 -0.463729 35 8 0 -1.267889 -3.420567 -2.225676 36 1 0 -0.301818 -3.454193 -2.043908 37 8 0 -4.191832 -3.274773 -0.156194 38 1 0 -4.027843 -4.202863 0.071939 39 6 0 -3.223734 0.245115 -3.499401 40 8 0 -2.296582 0.486653 -4.416966 41 8 0 -4.211838 0.942614 -3.328238 42 6 0 1.469716 0.387592 -0.640041 43 6 0 3.314348 -0.965511 0.141744 44 6 0 3.300094 -1.462904 -1.318509 45 6 0 1.894856 -1.842628 -1.823206 46 6 0 0.819593 -0.791346 -1.394539 47 1 0 2.085859 0.967090 -1.335716 48 1 0 3.933070 -2.360470 -1.369660 49 1 0 1.971921 -1.854571 -2.912623 50 1 0 0.277682 -0.416238 -2.261057 51 1 0 3.231482 -1.802971 0.841645 52 8 0 2.234755 -0.084876 0.455416 53 8 0 4.508841 -0.251245 0.386928 54 8 0 3.764841 -0.457801 -2.196563 55 1 0 4.713664 -0.346533 -1.989223 56 8 0 1.498679 -3.162479 -1.451543 57 1 0 1.219598 -3.121999 -0.520827 58 6 0 0.332622 1.310658 -0.199113 59 8 0 -0.254410 1.282716 1.006967 60 8 0 -0.158259 2.061836 -1.029770 61 6 0 0.097863 0.444652 2.145589 62 1 0 -0.773452 0.508894 2.798646 63 1 0 0.279973 -0.577363 1.824914 64 1 0 0.973252 0.865636 2.641651 65 6 0 6.884499 -0.398674 0.801297 66 6 0 6.871629 1.333793 2.433560 67 6 0 5.481334 0.927881 2.942824 68 6 0 5.238390 -0.572673 2.689141 69 6 0 5.492334 -0.899399 1.198392 70 1 0 7.621391 -0.969908 1.385346 71 1 0 4.745413 1.495496 2.360450 72 1 0 5.936209 -1.158004 3.299935 73 1 0 5.452698 -1.987039 1.045576 74 1 0 6.991859 2.422070 2.467599 75 8 0 7.048865 0.996106 1.069574 76 8 0 7.804326 0.689537 3.275937 77 1 0 8.683096 1.065506 3.108461 78 8 0 5.298430 1.301032 4.290312 79 1 0 6.053925 0.941093 4.785413 80 8 0 3.936706 -0.977488 3.085686 81 1 0 3.325702 -0.264119 2.841663 82 6 0 7.238523 -0.588775 -0.676873 83 8 0 8.511468 -0.260485 -0.892733 84 8 0 6.493121 -1.010059 -1.543321 85 6 0 8.977886 -0.370340 -2.256157 86 1 0 8.394807 0.285861 -2.906060 87 1 0 10.021065 -0.059030 -2.225920 88 1 0 8.888133 -1.402026 -2.603205 89 6 0 -2.485524 1.653740 -5.255460 90 1 0 -1.617952 1.672698 -5.912414 91 1 0 -3.409476 1.552313 -5.828249 92 1 0 -2.527358 2.555504 -4.640925 93 19 0 -2.783329 1.979871 -0.235409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0932345 0.0263710 0.0234950 Leave Link 202 at Thu Oct 23 07:23:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8934.4265413925 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:23:44 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.54D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 772 773 774 785 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:23:47 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:23:47 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.006328 -0.006614 0.004827 Rot= 1.000000 -0.000710 0.000225 -0.000137 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.81778965249 Leave Link 401 at Thu Oct 23 07:24:05 2014, MaxMem= 1048576000 cpu: 146.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03593337532 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03593337532 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.91D-04 MaxDP=2.22D-02 OVMax= 2.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.91D-04 CP: 1.00D+00 E= -3496.05452877229 Delta-E= -0.018595396970 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05452877229 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: -0.589D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=2.85D-03 DE=-1.86D-02 OVMax= 5.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-05 CP: 1.00D+00 1.07D+00 E= -3496.05451936387 Delta-E= 0.000009408424 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05452877229 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-04 BMatP= 2.14D-04 IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 Coeff-Com: -0.487D-01 0.644D+00 0.405D+00 Coeff-En: 0.000D+00 0.512D+00 0.488D+00 Coeff: -0.154D-01 0.553D+00 0.462D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=2.85D-03 DE= 9.41D-06 OVMax= 6.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.08D+00 3.06D-01 E= -3496.05475742458 Delta-E= -0.000238060713 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05475742458 IErMin= 4 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-05 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.169D-01 0.187D+00 0.313D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.197D+00 0.803D+00 Coeff: -0.169D-01 0.187D+00 0.313D+00 0.517D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=1.26D-03 DE=-2.38D-04 OVMax= 2.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.41D-06 CP: 1.00D+00 1.09D+00 4.86D-01 6.21D-01 E= -3496.05481103474 Delta-E= -0.000053610158 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05481103474 IErMin= 5 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 7.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.566D-01 0.165D+00 0.339D+00 0.445D+00 Coeff: -0.598D-02 0.566D-01 0.165D+00 0.339D+00 0.445D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.63D-04 DE=-5.36D-05 OVMax= 5.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.09D+00 4.94D-01 6.87D-01 5.85D-01 E= -3496.05481485860 Delta-E= -0.000003823858 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05481485860 IErMin= 6 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03-0.410D-02 0.283D-01 0.774D-01 0.192D+00 0.707D+00 Coeff: -0.179D-03-0.410D-02 0.283D-01 0.774D-01 0.192D+00 0.707D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=5.98D-05 DE=-3.82D-06 OVMax= 8.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 1.00D+00 1.09D+00 4.98D-01 6.99D-01 6.27D-01 CP: 7.77D-01 E= -3496.05481497803 Delta-E= -0.000000119429 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05481497803 IErMin= 7 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.802D-02 0.907D-03 0.132D-01 0.693D-01 0.401D+00 Coeff-Com: 0.524D+00 Coeff: 0.455D-03-0.802D-02 0.907D-03 0.132D-01 0.693D-01 0.401D+00 Coeff: 0.524D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=2.10D-05 DE=-1.19D-07 OVMax= 5.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 4.99D-01 7.00D-01 6.37D-01 CP: 8.25D-01 6.22D-01 E= -3496.05481500259 Delta-E= -0.000000024560 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05481500259 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.426D-02-0.240D-02-0.384D-03 0.202D-01 0.158D+00 Coeff-Com: 0.309D+00 0.519D+00 Coeff: 0.283D-03-0.426D-02-0.240D-02-0.384D-03 0.202D-01 0.158D+00 Coeff: 0.309D+00 0.519D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=8.44D-06 DE=-2.46D-08 OVMax= 2.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.01D-01 6.40D-01 CP: 8.39D-01 6.88D-01 6.54D-01 E= -3496.05481500538 Delta-E= -0.000000002796 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05481500538 IErMin= 9 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-10 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-04-0.103D-02-0.143D-02-0.229D-02 0.192D-03 0.236D-01 Coeff-Com: 0.898D-01 0.307D+00 0.584D+00 Coeff: 0.811D-04-0.103D-02-0.143D-02-0.229D-02 0.192D-03 0.236D-01 Coeff: 0.898D-01 0.307D+00 0.584D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.68D-06 DE=-2.80D-09 OVMax= 7.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.01D-01 6.40D-01 CP: 8.42D-01 6.97D-01 7.37D-01 7.20D-01 E= -3496.05481500555 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05481500555 IErMin=10 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-11 BMatP= 5.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.311D-04-0.512D-03-0.129D-02-0.254D-02-0.700D-02 Coeff-Com: 0.122D-01 0.114D+00 0.350D+00 0.535D+00 Coeff: 0.105D-04-0.311D-04-0.512D-03-0.129D-02-0.254D-02-0.700D-02 Coeff: 0.122D-01 0.114D+00 0.350D+00 0.535D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.62D-06 DE=-1.64D-10 OVMax= 1.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 1.09D+00 4.98D-01 7.01D-01 6.40D-01 CP: 8.42D-01 7.02D-01 7.56D-01 7.72D-01 6.58D-01 E= -3496.05481500577 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05481500577 IErMin=11 ErrMin= 7.23D-08 ErrMax= 7.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-12 BMatP= 9.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-05 0.916D-04-0.138D-03-0.484D-03-0.144D-02-0.643D-02 Coeff-Com: -0.279D-02 0.302D-01 0.134D+00 0.300D+00 0.548D+00 Coeff: -0.253D-05 0.916D-04-0.138D-03-0.484D-03-0.144D-02-0.643D-02 Coeff: -0.279D-02 0.302D-01 0.134D+00 0.300D+00 0.548D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=5.61D-07 DE=-2.20D-10 OVMax= 8.20D-07 SCF Done: E(RB3LYP) = -3496.05481501 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0075 KE= 3.470024025704D+03 PE=-2.603976100514D+04 EE= 1.013925562304D+04 Leave Link 502 at Thu Oct 23 07:28:53 2014, MaxMem= 1048576000 cpu: 2295.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:28:54 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:28:54 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 07:30:11 2014, MaxMem= 1048576000 cpu: 611.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43388299D+00 8.00323638D-01-1.59832847D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506057 -0.001015343 0.000444519 2 6 -0.001515621 -0.000788900 0.000018957 3 6 0.000275521 -0.000106581 -0.000665761 4 6 -0.000259907 0.000944153 0.000074744 5 6 0.000356032 -0.000234300 0.000405705 6 1 0.000010593 0.000210243 0.000289824 7 1 0.000296586 -0.000013335 0.000407558 8 1 0.000141685 -0.000253307 -0.000121018 9 1 -0.000022363 0.000754926 0.000051260 10 8 0.001604685 0.003562965 -0.000199381 11 8 -0.000221676 0.000642778 -0.001558804 12 8 -0.000740851 -0.000582059 -0.000532288 13 1 0.000554140 -0.000165634 -0.000161183 14 8 0.000582243 -0.000784839 -0.001051508 15 1 -0.000291318 0.000303531 0.000849741 16 6 -0.000180526 -0.000258549 0.000325838 17 8 0.000122418 0.000891120 0.000541485 18 8 -0.000443481 -0.000094889 -0.000388603 19 6 -0.000855245 0.000086569 0.000755620 20 1 -0.000098776 -0.000115930 -0.000050800 21 1 -0.000183053 0.000118115 -0.000017187 22 1 0.001047223 0.000691710 0.000095847 23 6 -0.000865162 -0.000522546 -0.000201162 24 6 -0.000492373 0.000437514 0.000379158 25 6 -0.000793441 -0.000113915 0.000219186 26 6 0.000151251 0.000112163 -0.001030722 27 6 0.000293822 -0.000228213 0.000218763 28 1 0.000472968 0.000220299 0.000503485 29 1 -0.000096770 0.000739191 0.000195127 30 1 -0.000077665 0.000197117 0.000211575 31 1 0.000379402 -0.000168614 0.000268669 32 1 0.000581201 -0.000459306 0.000261778 33 8 0.000894940 0.000585116 -0.000665508 34 8 -0.000098556 0.000224765 -0.000974374 35 8 -0.000344085 0.000314903 0.000323984 36 1 0.000389913 -0.000000381 -0.001495650 37 8 0.000150781 -0.000195024 -0.000089573 38 1 -0.000058110 -0.000515182 0.000175417 39 6 0.000243465 0.000787387 -0.000326040 40 8 -0.000522933 -0.000818744 -0.000418171 41 8 0.000115690 0.000280251 0.001514195 42 6 -0.000073867 0.001615969 -0.000077430 43 6 0.001210790 0.001263457 0.000540027 44 6 0.000009456 -0.000792293 0.000045055 45 6 0.000050142 0.000403297 -0.001252266 46 6 0.000344206 -0.000441405 -0.000444642 47 1 -0.000209610 -0.000661172 0.000334294 48 1 -0.000160690 0.000557985 -0.000168511 49 1 -0.000386920 -0.000281837 0.000397416 50 1 0.000493273 -0.000271840 0.001010537 51 1 0.000149434 0.000157381 -0.000170957 52 8 -0.001332470 -0.001271303 0.000570558 53 8 -0.000168023 -0.000747237 -0.000656118 54 8 0.000361462 -0.000447184 0.000096806 55 1 0.000047558 -0.000200294 0.000158950 56 8 0.000774688 0.000009247 0.000830215 57 1 0.000065296 -0.000031913 0.000617678 58 6 0.001407765 0.001607764 -0.002781676 59 8 -0.001616151 -0.000460617 0.001602438 60 8 -0.000246624 -0.000766017 0.001230436 61 6 0.000391001 0.000916848 -0.000379342 62 1 0.000247881 -0.000281969 0.000519910 63 1 -0.000011762 0.000120817 0.000442807 64 1 -0.000202096 -0.000528852 -0.000005057 65 6 0.000444114 0.000177384 -0.000085814 66 6 0.000016390 0.000218165 0.000589321 67 6 -0.000210777 -0.000230121 -0.000550989 68 6 -0.000173182 0.000179607 -0.000293391 69 6 0.000244454 -0.000130623 0.000310099 70 1 -0.000142405 0.000174723 -0.000269412 71 1 0.000122038 -0.000156430 0.000436314 72 1 -0.000331870 0.000096450 -0.000210207 73 1 -0.000053017 0.000494871 0.000242216 74 1 -0.000162762 -0.000299898 -0.000142912 75 8 0.000044051 -0.000350664 -0.000340437 76 8 -0.000355182 0.000041415 0.000015134 77 1 0.000425718 0.000084348 0.000056879 78 8 -0.000141848 0.000322011 -0.000246285 79 1 0.000209792 -0.000202107 0.000168071 80 8 0.000637980 -0.000373662 -0.000129821 81 1 -0.000257624 0.000162184 -0.000254446 82 6 0.000331040 -0.000629205 -0.000135571 83 8 -0.000121852 0.000165625 0.000249751 84 8 -0.000292565 0.000322536 0.000068262 85 6 -0.000226142 0.000050751 0.000627799 86 1 0.000072287 -0.000021062 -0.000125368 87 1 0.000008660 -0.000030089 -0.000204478 88 1 0.000035846 0.000004473 -0.000097908 89 6 0.000133584 -0.000388911 0.000217458 90 1 -0.000138457 0.000084045 -0.000105665 91 1 0.000006552 0.000135618 -0.000017404 92 1 0.000047913 0.000033592 0.000013141 93 19 -0.001314067 -0.004073083 -0.000830169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073083 RMS 0.000642472 Leave Link 716 at Thu Oct 23 07:30:11 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 0.002670785 RMS 0.000445282 Search for a local minimum. Step number 17 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44528D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 14 16 17 DE= -1.68D-03 DEPred=-1.77D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.5227D-01 1.0912D+00 Trust test= 9.50D-01 RLast= 3.64D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00122 0.00318 0.00329 0.00396 0.00496 Eigenvalues --- 0.00503 0.00557 0.00589 0.00648 0.00782 Eigenvalues --- 0.00804 0.00882 0.01026 0.01186 0.01230 Eigenvalues --- 0.01254 0.01296 0.01342 0.01358 0.01436 Eigenvalues --- 0.01473 0.01503 0.01505 0.01522 0.01552 Eigenvalues --- 0.01576 0.01587 0.01594 0.01609 0.01620 Eigenvalues --- 0.01651 0.01681 0.01684 0.01714 0.01741 Eigenvalues --- 0.01793 0.01847 0.02023 0.02066 0.02247 Eigenvalues --- 0.02305 0.02337 0.02584 0.02695 0.02864 Eigenvalues --- 0.02937 0.03072 0.03206 0.03271 0.03400 Eigenvalues --- 0.03610 0.03630 0.04035 0.04170 0.04282 Eigenvalues --- 0.04340 0.04366 0.04437 0.04512 0.04565 Eigenvalues --- 0.04671 0.04750 0.04780 0.04820 0.04860 Eigenvalues --- 0.04898 0.04975 0.05033 0.05053 0.05256 Eigenvalues --- 0.05272 0.05350 0.05439 0.05494 0.05599 Eigenvalues --- 0.05620 0.05862 0.05911 0.05991 0.06239 Eigenvalues --- 0.06275 0.06321 0.06441 0.06487 0.06561 Eigenvalues --- 0.06623 0.06704 0.06813 0.06922 0.06999 Eigenvalues --- 0.07029 0.07084 0.07162 0.07255 0.07333 Eigenvalues --- 0.07365 0.07473 0.07664 0.07723 0.07940 Eigenvalues --- 0.07952 0.08226 0.08491 0.08792 0.09083 Eigenvalues --- 0.09174 0.09539 0.09865 0.10360 0.10372 Eigenvalues --- 0.10417 0.10437 0.10715 0.10811 0.10820 Eigenvalues --- 0.11003 0.11036 0.11315 0.11564 0.12147 Eigenvalues --- 0.12753 0.13159 0.13401 0.13497 0.13701 Eigenvalues --- 0.14255 0.14622 0.14799 0.15072 0.15486 Eigenvalues --- 0.15806 0.15896 0.15950 0.15980 0.15986 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16009 0.16016 Eigenvalues --- 0.16027 0.16052 0.16219 0.16506 0.16839 Eigenvalues --- 0.17167 0.17445 0.17559 0.17636 0.17963 Eigenvalues --- 0.18173 0.18879 0.19476 0.19759 0.20062 Eigenvalues --- 0.20374 0.20715 0.20801 0.21573 0.22932 Eigenvalues --- 0.23551 0.23961 0.24666 0.24826 0.24855 Eigenvalues --- 0.24948 0.24989 0.25000 0.25037 0.25240 Eigenvalues --- 0.25351 0.25426 0.25483 0.25625 0.25825 Eigenvalues --- 0.26193 0.26451 0.26582 0.26738 0.26895 Eigenvalues --- 0.26953 0.27523 0.28348 0.28790 0.29000 Eigenvalues --- 0.29221 0.29534 0.30183 0.30866 0.31454 Eigenvalues --- 0.31467 0.31483 0.31512 0.31576 0.31627 Eigenvalues --- 0.31723 0.31727 0.31808 0.31829 0.31890 Eigenvalues --- 0.31911 0.31926 0.31959 0.32008 0.32037 Eigenvalues --- 0.32113 0.33088 0.33734 0.34014 0.34028 Eigenvalues --- 0.34084 0.34165 0.34189 0.34223 0.34225 Eigenvalues --- 0.34237 0.34270 0.34342 0.34380 0.34461 Eigenvalues --- 0.34786 0.35015 0.38120 0.39187 0.39718 Eigenvalues --- 0.39959 0.40298 0.40917 0.41132 0.41297 Eigenvalues --- 0.41817 0.42153 0.42395 0.42778 0.42986 Eigenvalues --- 0.43353 0.43580 0.44106 0.44185 0.44473 Eigenvalues --- 0.44647 0.45023 0.45121 0.45609 0.45768 Eigenvalues --- 0.45874 0.46622 0.48326 0.49306 0.53550 Eigenvalues --- 0.53774 0.54520 0.55465 0.55737 0.56550 Eigenvalues --- 0.56867 0.57014 0.57612 0.57709 0.57819 Eigenvalues --- 0.58027 0.58133 0.60396 0.79862 0.94745 Eigenvalues --- 0.96816 0.96969 1.01116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.05434616D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.68D-03 SmlDif= 1.00D-05 RMS Error= 0.4152598468D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.65072 -1.65072 Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.10334506 RMS(Int)= 0.00414079 Iteration 2 RMS(Cart)= 0.00715818 RMS(Int)= 0.00014088 Iteration 3 RMS(Cart)= 0.00008827 RMS(Int)= 0.00013660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013660 ITry= 1 IFail=0 DXMaxC= 5.45D-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 2.53253 -0.00044 -0.00034 -0.00068 -0.00101 2.53152 R2 2.59596 -0.00042 -0.00050 -0.00127 -0.00142 2.59454 R3 2.85649 -0.00029 -0.00030 -0.00020 -0.00041 2.85608 R4 2.89302 -0.00055 -0.00047 -0.00165 -0.00212 2.89091 R5 2.06516 -0.00067 -0.00090 -0.00242 -0.00332 2.06183 R6 2.70827 0.00118 0.00120 0.00375 0.00483 2.71310 R7 2.65993 0.00076 0.00085 0.00206 0.00276 2.66269 R8 2.91074 0.00021 -0.00052 -0.00112 -0.00171 2.90903 R9 2.07231 -0.00032 -0.00050 -0.00114 -0.00164 2.07067 R10 2.70352 -0.00051 0.00025 -0.00052 -0.00027 2.70325 R11 2.84521 0.00017 -0.00039 -0.00059 -0.00105 2.84416 R12 2.06926 -0.00035 -0.00054 -0.00117 -0.00171 2.06755 R13 2.69434 0.00018 0.00161 0.00347 0.00508 2.69942 R14 2.04878 -0.00030 -0.00032 -0.00085 -0.00116 2.04761 R15 5.92631 -0.00154 -0.03422 -0.10198 -0.13605 5.79026 R16 2.69975 -0.00020 0.00013 0.00026 0.00033 2.70007 R17 5.63997 -0.00066 -0.03080 -0.08464 -0.11533 5.52464 R18 1.84679 0.00036 0.00080 0.00145 0.00224 1.84903 R19 1.83210 0.00041 0.00040 0.00088 0.00127 1.83337 R20 2.56637 0.00038 0.00063 0.00122 0.00202 2.56839 R21 2.27913 -0.00042 0.00009 -0.00039 -0.00030 2.27883 R22 2.72329 -0.00018 0.00070 0.00116 0.00177 2.72506 R23 6.72667 0.00126 0.02182 0.07110 0.09273 6.81939 R24 2.06707 0.00001 0.00003 0.00006 0.00009 2.06716 R25 2.06240 -0.00001 -0.00013 -0.00025 -0.00038 2.06202 R26 2.06682 -0.00037 -0.00009 0.00001 -0.00022 2.06660 R27 6.44641 0.00044 0.01853 0.05943 0.07800 6.52441 R28 2.89375 -0.00055 -0.00006 -0.00026 -0.00048 2.89327 R29 2.07019 -0.00031 -0.00141 -0.00332 -0.00473 2.06546 R30 2.71818 0.00022 0.00163 0.00432 0.00564 2.72383 R31 2.89359 -0.00035 -0.00064 -0.00043 -0.00107 2.89252 R32 2.89701 0.00005 -0.00080 -0.00213 -0.00285 2.89417 R33 2.07019 -0.00019 -0.00091 -0.00128 -0.00219 2.06800 R34 2.69641 0.00064 0.00034 0.00066 0.00097 2.69738 R35 2.68143 0.00137 0.00134 0.00356 0.00490 2.68634 R36 2.94739 0.00010 0.00009 -0.00174 -0.00162 2.94577 R37 2.08285 -0.00028 -0.00064 -0.00149 -0.00213 2.08073 R38 2.66704 0.00087 0.00093 0.00247 0.00339 2.67043 R39 2.92912 -0.00023 -0.00042 0.00000 -0.00044 2.92868 R40 2.07846 -0.00027 -0.00083 -0.00171 -0.00254 2.07592 R41 2.67435 0.00018 0.00074 0.00146 0.00220 2.67656 R42 2.07198 -0.00044 -0.00028 -0.00076 -0.00104 2.07095 R43 5.98662 -0.00061 -0.01370 -0.05055 -0.06410 5.92252 R44 2.71958 -0.00074 -0.00017 -0.00060 -0.00077 2.71881 R45 1.85873 0.00011 0.00053 0.00151 0.00204 1.86077 R46 1.83244 0.00053 0.00049 0.00123 0.00172 1.83415 R47 2.50692 -0.00029 -0.00105 -0.00205 -0.00311 2.50381 R48 2.30837 0.00028 0.00016 0.00028 0.00044 2.30880 R49 2.73904 -0.00018 -0.00013 -0.00045 -0.00057 2.73847 R50 2.91645 0.00107 0.00052 0.00030 0.00083 2.91727 R51 2.06959 -0.00068 -0.00117 -0.00236 -0.00353 2.06606 R52 2.67817 0.00049 0.00016 0.00102 0.00124 2.67941 R53 2.89038 0.00057 0.00061 0.00152 0.00213 2.89252 R54 2.91529 -0.00019 0.00042 0.00068 0.00105 2.91634 R55 2.06842 -0.00024 -0.00105 -0.00235 -0.00339 2.06503 R56 2.69869 0.00083 -0.00013 0.00161 0.00147 2.70017 R57 2.67054 -0.00053 -0.00015 -0.00034 -0.00049 2.67005 R58 2.91141 -0.00006 -0.00063 -0.00074 -0.00137 2.91004 R59 2.07775 -0.00054 -0.00080 -0.00192 -0.00272 2.07503 R60 2.67060 -0.00048 -0.00039 -0.00102 -0.00141 2.66919 R61 2.95495 0.00068 0.00040 0.00160 0.00200 2.95695 R62 2.06397 -0.00042 -0.00087 -0.00185 -0.00272 2.06125 R63 2.69715 0.00017 0.00054 0.00166 0.00220 2.69935 R64 2.05731 -0.00114 -0.00141 -0.00357 -0.00498 2.05233 R65 2.70293 -0.00016 -0.00059 -0.00137 -0.00197 2.70096 R66 1.84733 0.00006 0.00059 0.00128 0.00187 1.84920 R67 1.83776 0.00057 0.00063 0.00169 0.00231 1.84007 R68 2.53534 0.00249 0.00080 0.00315 0.00395 2.53930 R69 2.31074 -0.00121 -0.00017 -0.00118 -0.00135 2.30939 R70 2.75337 0.00042 0.00050 0.00052 0.00102 2.75439 R71 2.06127 0.00010 0.00000 0.00007 0.00008 2.06135 R72 2.05321 -0.00025 -0.00034 -0.00042 -0.00076 2.05245 R73 2.06111 -0.00037 -0.00016 -0.00079 -0.00095 2.06016 R74 2.89476 0.00001 -0.00043 -0.00080 -0.00123 2.89353 R75 2.07907 -0.00033 -0.00074 -0.00151 -0.00225 2.07682 R76 2.70198 -0.00028 -0.00020 -0.00008 -0.00028 2.70170 R77 2.89471 -0.00039 -0.00053 -0.00167 -0.00220 2.89252 R78 2.90123 -0.00003 -0.00133 -0.00184 -0.00317 2.89806 R79 2.07006 -0.00032 -0.00051 -0.00117 -0.00168 2.06838 R80 2.67642 0.00037 0.00032 0.00096 0.00128 2.67769 R81 2.66886 0.00003 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0.00053 0.00026 -3.09073 D282 1.11046 -0.00004 0.00070 0.00244 0.00314 1.11361 D283 -3.09659 0.00007 -0.00001 0.00308 0.00307 -3.09352 D284 -1.05258 0.00021 -0.00041 0.00210 0.00170 -1.05089 D285 -3.11846 -0.00008 0.00134 0.00168 0.00302 -3.11544 D286 -1.04232 0.00003 0.00063 0.00232 0.00295 -1.03938 D287 1.00168 0.00017 0.00023 0.00134 0.00157 1.00326 D288 -0.91792 -0.00005 0.00501 0.01017 0.01518 -0.90274 D289 1.26171 -0.00005 0.00519 0.01050 0.01568 1.27740 D290 -2.95059 -0.00005 0.00543 0.01042 0.01585 -2.93475 D291 -1.15977 -0.00016 0.00053 0.00107 0.00160 -1.15817 D292 0.93080 0.00005 -0.00031 0.00067 0.00036 0.93116 D293 3.00843 0.00011 -0.00022 0.00062 0.00040 3.00883 D294 3.04196 -0.00020 0.00148 0.00079 0.00227 3.04423 D295 -1.15066 0.00001 0.00065 0.00038 0.00103 -1.14963 D296 0.92697 0.00007 0.00073 0.00034 0.00107 0.92804 D297 1.01376 0.00003 0.00072 0.00190 0.00263 1.01639 D298 3.10433 0.00023 -0.00012 0.00150 0.00138 3.10571 D299 -1.10122 0.00029 -0.00003 0.00145 0.00142 -1.09980 D300 0.68153 0.00007 -0.00058 0.00134 0.00075 0.68228 D301 -1.46891 0.00007 -0.00114 0.00072 -0.00042 -1.46934 D302 2.75798 0.00021 -0.00152 0.00090 -0.00062 2.75736 D303 -3.12361 0.00009 0.00142 0.00247 0.00389 -3.11972 D304 0.04779 -0.00014 -0.00077 -0.00215 -0.00293 0.04486 D305 1.05201 -0.00001 0.00036 0.00107 0.00144 1.05344 D306 3.13694 0.00001 0.00045 0.00110 0.00155 3.13850 D307 -1.05859 0.00002 0.00055 0.00116 0.00171 -1.05688 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.545126 0.001800 NO RMS Displacement 0.104003 0.001200 NO Predicted change in Energy=-2.326052D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:30:11 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.442003 0.926976 1.932642 2 6 0 -5.293598 -0.502919 -0.025597 3 6 0 -6.311743 0.474543 -0.615717 4 6 0 -7.389544 0.801212 0.433745 5 6 0 -6.704849 1.295456 1.679594 6 1 0 -6.797388 0.000429 -1.475969 7 1 0 -8.017897 1.596667 0.022061 8 1 0 -7.211283 1.994793 2.334220 9 1 0 -5.721038 -1.488034 0.167505 10 8 0 -4.734944 0.011759 1.192711 11 8 0 -4.137258 -0.582738 -0.826773 12 8 0 -5.650042 1.682537 -1.002018 13 1 0 -5.283437 1.528876 -1.896098 14 8 0 -8.239532 -0.328571 0.637822 15 1 0 -7.950520 -0.790395 1.440591 16 6 0 -4.494283 1.449722 2.987542 17 8 0 -4.231216 2.783042 3.004761 18 8 0 -3.847400 0.706648 3.682946 19 6 0 -5.033571 3.801976 2.374301 20 1 0 -5.867426 4.076319 3.027008 21 1 0 -4.372596 4.663396 2.266015 22 1 0 -5.420987 3.484236 1.402239 23 6 0 -2.827743 -0.986792 -2.705546 24 6 0 -1.503708 -1.491117 -0.730838 25 6 0 -1.958669 -2.915163 -1.063516 26 6 0 -3.492120 -2.923307 -1.343561 27 6 0 -3.979462 -1.548680 -1.867723 28 1 0 -2.447919 -1.751590 -3.387786 29 1 0 -1.774262 -3.538957 -0.175124 30 1 0 -3.653545 -3.659171 -2.143067 31 1 0 -4.901034 -1.657723 -2.450652 32 1 0 -2.023867 -1.158039 0.172528 33 8 0 -1.792424 -0.578391 -1.789621 34 8 0 -0.120137 -1.435483 -0.409225 35 8 0 -1.290835 -3.422259 -2.200964 36 1 0 -0.326878 -3.473446 -2.006656 37 8 0 -4.257557 -3.226654 -0.191086 38 1 0 -4.117935 -4.159067 0.039482 39 6 0 -3.141333 0.276799 -3.510467 40 8 0 -2.326399 0.351548 -4.552492 41 8 0 -3.998369 1.107250 -3.248636 42 6 0 1.482606 0.318019 -0.504066 43 6 0 3.350826 -1.037547 0.200317 44 6 0 3.302237 -1.516028 -1.266088 45 6 0 1.886214 -1.892966 -1.739548 46 6 0 0.826451 -0.826690 -1.305491 47 1 0 2.107106 0.916142 -1.173077 48 1 0 3.934735 -2.410335 -1.342868 49 1 0 1.940450 -1.922468 -2.828566 50 1 0 0.312617 -0.419099 -2.171135 51 1 0 3.324290 -1.884541 0.890272 52 8 0 2.246001 -0.209420 0.568049 53 8 0 4.524782 -0.279252 0.408130 54 8 0 3.743903 -0.501088 -2.143537 55 1 0 4.697562 -0.388110 -1.955547 56 8 0 1.488400 -3.204755 -1.337829 57 1 0 1.186321 -3.136821 -0.414642 58 6 0 0.349113 1.231816 -0.031759 59 8 0 -0.275225 1.128371 1.153624 60 8 0 -0.130988 2.019356 -0.833480 61 6 0 0.043684 0.223282 2.250706 62 1 0 -0.829691 0.275898 2.902116 63 1 0 0.198386 -0.785643 1.879523 64 1 0 0.927065 0.588253 2.775063 65 6 0 6.913404 -0.337696 0.751955 66 6 0 6.879366 1.404125 2.376101 67 6 0 5.523662 0.946266 2.927760 68 6 0 5.330707 -0.562660 2.687267 69 6 0 5.553701 -0.887397 1.191932 70 1 0 7.687148 -0.877715 1.315435 71 1 0 4.749265 1.482365 2.367970 72 1 0 6.067129 -1.116841 3.279609 73 1 0 5.550534 -1.975319 1.044613 74 1 0 6.955156 2.495799 2.398834 75 8 0 7.033297 1.063506 1.009317 76 8 0 7.857287 0.803881 3.199983 77 1 0 8.717628 1.208901 3.002332 78 8 0 5.369228 1.318171 4.279724 79 1 0 6.160450 1.002353 4.750377 80 8 0 4.057404 -1.015122 3.124729 81 1 0 3.409643 -0.328187 2.897122 82 6 0 7.230298 -0.520345 -0.734355 83 8 0 8.488683 -0.162674 -0.981835 84 8 0 6.468894 -0.952502 -1.581399 85 6 0 8.918018 -0.257811 -2.358415 86 1 0 8.303222 0.388378 -2.988867 87 1 0 9.955067 0.074571 -2.359090 88 1 0 8.839594 -1.289746 -2.707405 89 6 0 -2.446648 1.520426 -5.400578 90 1 0 -1.699314 1.384230 -6.179813 91 1 0 -3.451065 1.569525 -5.825470 92 1 0 -2.242217 2.423948 -4.822366 93 19 0 -2.780991 1.926831 -0.186827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0929133 0.0262607 0.0233633 Leave Link 202 at Thu Oct 23 07:30:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8926.2912981272 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:30:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.39D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 772 774 779 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:30:14 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:30:14 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000311 -0.001588 0.013185 Rot= 1.000000 -0.000898 0.000307 -0.000072 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82266732927 Leave Link 401 at Thu Oct 23 07:30:33 2014, MaxMem= 1048576000 cpu: 145.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.97976679333 DIIS: error= 4.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.97976679333 IErMin= 1 ErrMin= 4.54D-03 ErrMax= 4.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.884 Goal= None Shift= 0.000 GapD= 0.884 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.80D-04 MaxDP=5.08D-02 OVMax= 5.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.79D-04 CP: 9.99D-01 E= -3496.05546513043 Delta-E= -0.075698337099 Rises=F Damp=F DIIS: error= 8.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05546513043 IErMin= 2 ErrMin= 8.16D-04 ErrMax= 8.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-04 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.16D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.536D-01 0.105D+01 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.64D-05 MaxDP=8.67D-03 DE=-7.57D-02 OVMax= 9.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.06D-05 CP: 9.99D-01 1.07D+00 E= -3496.05561251961 Delta-E= -0.000147389179 Rises=F Damp=F DIIS: error= 9.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.05561251961 IErMin= 2 ErrMin= 8.16D-04 ErrMax= 9.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 9.72D-04 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.485D-01 0.613D+00 0.436D+00 Coeff-En: 0.000D+00 0.453D+00 0.547D+00 Coeff: -0.118D-01 0.492D+00 0.520D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=8.43D-03 DE=-1.47D-04 OVMax= 8.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 9.99D-01 1.09D+00 3.24D-01 E= -3496.05647325741 Delta-E= -0.000860737799 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05647325741 IErMin= 4 ErrMin= 4.17D-04 ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 9.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: -0.142D-01 0.145D+00 0.332D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.141D-01 0.145D+00 0.332D+00 0.538D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.57D-03 DE=-8.61D-04 OVMax= 3.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.79D-06 CP: 9.99D-01 1.09D+00 5.37D-01 6.50D-01 E= -3496.05670483077 Delta-E= -0.000231573364 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05670483077 IErMin= 5 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 3.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.501D-01 0.185D+00 0.348D+00 0.423D+00 Coeff: -0.566D-02 0.501D-01 0.185D+00 0.348D+00 0.423D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=4.50D-04 DE=-2.32D-04 OVMax= 6.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 9.99D-01 1.09D+00 5.38D-01 6.99D-01 5.56D-01 E= -3496.05671561807 Delta-E= -0.000010787302 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05671561807 IErMin= 6 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.559D-02 0.322D-01 0.804D-01 0.231D+00 0.662D+00 Coeff: -0.110D-03-0.559D-02 0.322D-01 0.804D-01 0.231D+00 0.662D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.73D-04 DE=-1.08D-05 OVMax= 1.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 9.99D-01 1.09D+00 5.43D-01 7.12D-01 6.30D-01 CP: 7.18D-01 E= -3496.05671635883 Delta-E= -0.000000740758 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05671635883 IErMin= 7 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.876D-02-0.524D-03 0.111D-01 0.897D-01 0.379D+00 Coeff-Com: 0.529D+00 Coeff: 0.523D-03-0.876D-02-0.524D-03 0.111D-01 0.897D-01 0.379D+00 Coeff: 0.529D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=4.55D-05 DE=-7.41D-07 OVMax= 6.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 9.99D-01 1.09D+00 5.44D-01 7.14D-01 6.42D-01 CP: 7.79D-01 6.18D-01 E= -3496.05671647888 Delta-E= -0.000000120051 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05671647888 IErMin= 8 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.443D-02-0.292D-02-0.250D-03 0.313D-01 0.157D+00 Coeff-Com: 0.295D+00 0.524D+00 Coeff: 0.301D-03-0.443D-02-0.292D-02-0.250D-03 0.313D-01 0.157D+00 Coeff: 0.295D+00 0.524D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.17D-05 DE=-1.20D-07 OVMax= 5.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.99D-01 1.09D+00 5.44D-01 7.15D-01 6.43D-01 CP: 7.90D-01 6.86D-01 6.93D-01 E= -3496.05671648814 Delta-E= -0.000000009260 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05671648814 IErMin= 9 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04-0.699D-03-0.165D-02-0.262D-02-0.772D-03 0.113D-01 Coeff-Com: 0.666D-01 0.346D+00 0.582D+00 Coeff: 0.640D-04-0.699D-03-0.165D-02-0.262D-02-0.772D-03 0.113D-01 Coeff: 0.666D-01 0.346D+00 0.582D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=8.33D-06 DE=-9.26D-09 OVMax= 1.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 9.99D-01 1.09D+00 5.44D-01 7.15D-01 6.44D-01 CP: 7.93D-01 6.94D-01 8.03D-01 6.57D-01 E= -3496.05671649086 Delta-E= -0.000000002718 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05671649086 IErMin=10 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-05 0.166D-04-0.668D-03-0.146D-02-0.328D-02-0.796D-02 Coeff-Com: 0.108D-01 0.148D+00 0.336D+00 0.518D+00 Coeff: 0.909D-05 0.166D-04-0.668D-03-0.146D-02-0.328D-02-0.796D-02 Coeff: 0.108D-01 0.148D+00 0.336D+00 0.518D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.23D-06 DE=-2.72D-09 OVMax= 4.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 9.99D-01 1.09D+00 5.44D-01 7.15D-01 6.45D-01 CP: 7.93D-01 6.98D-01 8.19D-01 7.19D-01 6.66D-01 E= -3496.05671649088 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05671649088 IErMin=11 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-05 0.123D-03-0.149D-03-0.487D-03-0.190D-02-0.660D-02 Coeff-Com: -0.388D-02 0.357D-01 0.114D+00 0.312D+00 0.551D+00 Coeff: -0.459D-05 0.123D-03-0.149D-03-0.487D-03-0.190D-02-0.660D-02 Coeff: -0.388D-02 0.357D-01 0.114D+00 0.312D+00 0.551D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.83D-09 MaxDP=8.17D-07 DE=-2.36D-11 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -3496.05671649 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0075 KE= 3.470037783006D+03 PE=-2.602367395609D+04 EE= 1.013128815847D+04 Leave Link 502 at Thu Oct 23 07:35:23 2014, MaxMem= 1048576000 cpu: 2315.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:35:24 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:35:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:36:40 2014, MaxMem= 1048576000 cpu: 609.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.47535044D+00 7.45308434D-01-1.74179814D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228002 -0.000823906 0.000211209 2 6 -0.000363332 0.000036867 0.000275412 3 6 0.001028530 0.000297832 -0.000840341 4 6 -0.000295557 -0.000242884 0.000876466 5 6 -0.000062295 -0.000628668 -0.000120402 6 1 -0.000510851 0.000090141 -0.000311279 7 1 -0.000119446 0.000433293 -0.000097617 8 1 -0.000141066 0.000124041 0.000061654 9 1 -0.000304111 -0.000235324 0.000278137 10 8 0.001533711 0.002470874 -0.001245634 11 8 -0.001021753 -0.000313421 -0.000707151 12 8 -0.001383074 -0.000846092 -0.000963974 13 1 0.000504541 0.000100558 0.001375277 14 8 0.001122716 -0.000428553 -0.000534939 15 1 -0.000411383 0.000698106 0.000051140 16 6 -0.000548993 0.000541805 -0.000265529 17 8 0.000037749 -0.000327189 0.001344048 18 8 -0.000046529 0.001161960 -0.000120166 19 6 -0.000723132 -0.000243716 0.000485920 20 1 -0.000011620 -0.000251972 0.000080124 21 1 0.000122667 -0.000049224 0.000182433 22 1 0.001003902 0.000489886 0.000203621 23 6 0.000027935 0.001991217 0.002623736 24 6 0.000737396 0.000317850 0.000274155 25 6 0.001108005 -0.000767704 -0.000383229 26 6 -0.000330964 -0.000255493 0.000048554 27 6 -0.000013033 -0.000130633 0.000788533 28 1 0.000602239 -0.000172408 0.000073352 29 1 -0.000056868 0.000311432 0.000556216 30 1 0.000128820 -0.000253869 -0.000488383 31 1 -0.000293323 -0.000226274 0.000122405 32 1 -0.000346714 0.000045605 0.000565919 33 8 0.002400810 -0.000743611 -0.000094309 34 8 -0.001915787 -0.000487443 -0.002706865 35 8 -0.000065904 0.000313893 -0.000125326 36 1 -0.001200395 0.000221707 0.000333338 37 8 0.000565994 -0.000428612 -0.000322022 38 1 -0.000089728 0.000324069 -0.000165465 39 6 -0.001761571 -0.002542096 -0.002107905 40 8 0.000218991 0.001496612 -0.000671690 41 8 0.001364874 0.001072089 0.001348630 42 6 0.001447610 0.001899637 0.000135680 43 6 0.000825530 0.002712383 0.000622453 44 6 -0.000461030 0.000105882 -0.000293221 45 6 -0.000171269 -0.000363686 0.000083899 46 6 0.000281031 -0.000149300 0.001189096 47 1 0.000017330 0.000309027 -0.000535039 48 1 0.000266598 -0.000358228 -0.000223808 49 1 -0.000204520 -0.000282274 -0.000576055 50 1 -0.000358976 0.000498712 -0.000459356 51 1 0.000132512 -0.000357988 0.000403147 52 8 -0.002382789 -0.001824224 0.001657029 53 8 -0.000312744 -0.001241352 -0.000841658 54 8 -0.000411290 -0.000333001 -0.000202508 55 1 -0.000601227 0.000028825 0.000029318 56 8 0.000204461 0.000816188 0.001169017 57 1 0.000181901 -0.000371649 -0.000684430 58 6 -0.001853324 -0.002806632 -0.001501544 59 8 -0.000376262 0.000245812 0.001519341 60 8 0.001276113 0.000913985 0.000539000 61 6 0.001357417 0.001623412 -0.000617940 62 1 0.000065364 0.000214290 0.000017752 63 1 0.000295487 -0.000104205 -0.000015292 64 1 -0.000075222 -0.000212812 0.000073930 65 6 -0.000049800 0.000256090 0.000498342 66 6 0.000036069 -0.000590730 0.000440121 67 6 -0.000582752 -0.000039936 0.000241686 68 6 -0.001045896 -0.000015138 0.000104348 69 6 0.000194955 0.000622815 0.000698898 70 1 0.000394969 -0.000117604 0.000125981 71 1 -0.000457172 0.000142199 0.000093371 72 1 0.000081721 -0.000300249 0.000165449 73 1 -0.000189046 -0.000268504 0.000120431 74 1 0.000164401 0.000234941 -0.000070049 75 8 0.000212339 -0.000050674 0.000102838 76 8 0.000955148 0.000599023 -0.000926856 77 1 -0.000160743 -0.000260669 0.000337025 78 8 0.000328011 0.000241409 0.000032915 79 1 -0.000494251 -0.000111458 -0.000470761 80 8 0.000679457 -0.000004506 -0.000502703 81 1 0.000391913 -0.000237520 -0.000309373 82 6 -0.000099104 0.000255026 0.000764609 83 8 0.000071846 -0.000290354 -0.000803552 84 8 0.001043217 -0.000185392 -0.000380122 85 6 0.000121004 0.000100462 0.000098510 86 1 0.000003882 -0.000020679 -0.000036864 87 1 0.000030766 0.000012839 0.000046662 88 1 -0.000002162 -0.000013631 -0.000034262 89 6 -0.000012427 0.000118406 -0.000400779 90 1 -0.000013661 -0.000134083 -0.000156624 91 1 -0.000034001 0.000099358 0.000013237 92 1 -0.000097834 0.000015937 0.000148232 93 19 -0.000876998 -0.003160923 -0.001317574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160923 RMS 0.000784463 Leave Link 716 at Thu Oct 23 07:36:40 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 0.003086100 RMS 0.000567259 Search for a local minimum. Step number 18 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56726D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.90D-03 DEPred=-2.33D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 4.2426D-01 2.0972D+00 Trust test= 8.17D-01 RLast= 6.99D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00070 0.00324 0.00332 0.00416 0.00493 Eigenvalues --- 0.00505 0.00558 0.00637 0.00669 0.00780 Eigenvalues --- 0.00800 0.00948 0.01017 0.01194 0.01240 Eigenvalues --- 0.01287 0.01330 0.01345 0.01410 0.01462 Eigenvalues --- 0.01480 0.01503 0.01505 0.01519 0.01545 Eigenvalues --- 0.01583 0.01593 0.01598 0.01619 0.01625 Eigenvalues --- 0.01663 0.01683 0.01695 0.01714 0.01748 Eigenvalues --- 0.01811 0.01930 0.02029 0.02246 0.02295 Eigenvalues --- 0.02314 0.02395 0.02586 0.02775 0.02921 Eigenvalues --- 0.02959 0.03184 0.03238 0.03347 0.03387 Eigenvalues --- 0.03630 0.03846 0.04092 0.04160 0.04295 Eigenvalues --- 0.04344 0.04386 0.04464 0.04526 0.04561 Eigenvalues --- 0.04675 0.04743 0.04814 0.04818 0.04848 Eigenvalues --- 0.04897 0.04976 0.05046 0.05062 0.05249 Eigenvalues --- 0.05268 0.05347 0.05451 0.05496 0.05596 Eigenvalues --- 0.05630 0.05878 0.05988 0.06112 0.06253 Eigenvalues --- 0.06279 0.06393 0.06437 0.06546 0.06574 Eigenvalues --- 0.06661 0.06740 0.06810 0.06920 0.07012 Eigenvalues --- 0.07052 0.07118 0.07164 0.07273 0.07334 Eigenvalues --- 0.07404 0.07483 0.07625 0.07721 0.07925 Eigenvalues --- 0.07955 0.08389 0.08493 0.08802 0.09121 Eigenvalues --- 0.09175 0.09541 0.09912 0.10357 0.10372 Eigenvalues --- 0.10403 0.10479 0.10739 0.10798 0.10815 Eigenvalues --- 0.10995 0.11048 0.11319 0.11575 0.12208 Eigenvalues --- 0.12693 0.13207 0.13358 0.13486 0.13620 Eigenvalues --- 0.14285 0.14633 0.14822 0.15146 0.15552 Eigenvalues --- 0.15834 0.15930 0.15976 0.15984 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16009 0.16020 Eigenvalues --- 0.16026 0.16168 0.16435 0.16700 0.16944 Eigenvalues --- 0.17149 0.17432 0.17568 0.17779 0.18100 Eigenvalues --- 0.18808 0.19049 0.19661 0.19778 0.20070 Eigenvalues --- 0.20420 0.20698 0.21008 0.21654 0.23279 Eigenvalues --- 0.23622 0.24318 0.24648 0.24819 0.24858 Eigenvalues --- 0.24976 0.24995 0.25019 0.25051 0.25327 Eigenvalues --- 0.25403 0.25430 0.25612 0.25803 0.26060 Eigenvalues --- 0.26287 0.26516 0.26626 0.26741 0.26911 Eigenvalues --- 0.26978 0.27623 0.28381 0.28792 0.28990 Eigenvalues --- 0.29209 0.29591 0.30192 0.31096 0.31454 Eigenvalues --- 0.31468 0.31491 0.31554 0.31582 0.31623 Eigenvalues --- 0.31726 0.31739 0.31808 0.31833 0.31889 Eigenvalues --- 0.31912 0.31927 0.31969 0.32017 0.32037 Eigenvalues --- 0.32114 0.33348 0.33805 0.34017 0.34053 Eigenvalues --- 0.34137 0.34169 0.34188 0.34224 0.34225 Eigenvalues --- 0.34237 0.34271 0.34333 0.34386 0.34463 Eigenvalues --- 0.34837 0.35300 0.38489 0.39399 0.39724 Eigenvalues --- 0.39974 0.40325 0.40909 0.41173 0.41269 Eigenvalues --- 0.41917 0.42261 0.42405 0.42873 0.43136 Eigenvalues --- 0.43568 0.43842 0.44168 0.44262 0.44479 Eigenvalues --- 0.45001 0.45019 0.45151 0.45614 0.45773 Eigenvalues --- 0.46037 0.47058 0.48662 0.50339 0.53565 Eigenvalues --- 0.53806 0.54515 0.55732 0.56157 0.56605 Eigenvalues --- 0.57001 0.57362 0.57687 0.57732 0.57836 Eigenvalues --- 0.58033 0.58171 0.60994 0.79852 0.94746 Eigenvalues --- 0.96840 0.96967 1.01172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-6.79196773D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.68D-03 SmlDif= 1.00D-05 RMS Error= 0.4506291617D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26603 1.92267 -2.18870 Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.10928252 RMS(Int)= 0.01491928 Iteration 2 RMS(Cart)= 0.03800694 RMS(Int)= 0.00180738 Iteration 3 RMS(Cart)= 0.00250933 RMS(Int)= 0.00044742 Iteration 4 RMS(Cart)= 0.00000993 RMS(Int)= 0.00044740 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044740 ITry= 1 IFail=0 DXMaxC= 7.50D-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 2.53152 0.00029 -0.00075 0.00100 0.00027 2.53179 R2 2.59454 0.00006 -0.00110 0.00082 0.00121 2.59575 R3 2.85608 0.00037 -0.00062 0.00281 0.00246 2.85854 R4 2.89091 -0.00007 -0.00111 -0.00097 -0.00215 2.88876 R5 2.06183 0.00038 -0.00205 -0.00019 -0.00224 2.05959 R6 2.71310 0.00035 0.00277 0.00272 0.00502 2.71811 R7 2.66269 -0.00009 0.00189 0.00085 0.00231 2.66500 R8 2.90903 -0.00009 -0.00116 -0.00343 -0.00481 2.90423 R9 2.07067 0.00043 -0.00112 0.00106 -0.00006 2.07061 R10 2.70325 -0.00115 0.00046 -0.00253 -0.00207 2.70118 R11 2.84416 -0.00009 -0.00085 -0.00116 -0.00230 2.84186 R12 2.06755 0.00042 -0.00119 0.00135 0.00016 2.06771 R13 2.69942 -0.00070 0.00358 0.00207 0.00565 2.70507 R14 2.04761 0.00018 -0.00072 0.00044 -0.00028 2.04733 R15 5.79026 -0.00108 -0.07881 -0.14757 -0.22594 5.56432 R16 2.70007 -0.00070 0.00029 -0.00069 -0.00051 2.69956 R17 5.52464 -0.00033 -0.07023 -0.12530 -0.19497 5.32967 R18 1.84903 -0.00108 0.00174 -0.00080 0.00094 1.84997 R19 1.83337 -0.00041 0.00088 -0.00090 -0.00001 1.83336 R20 2.56839 -0.00118 0.00140 -0.00091 0.00128 2.56967 R21 2.27883 -0.00081 0.00014 -0.00076 -0.00063 2.27820 R22 2.72506 -0.00075 0.00151 -0.00107 0.00036 2.72542 R23 6.81939 0.00142 0.05083 0.10958 0.15959 6.97898 R24 2.06716 -0.00001 0.00007 0.00008 0.00015 2.06731 R25 2.06202 0.00002 -0.00028 -0.00024 -0.00052 2.06149 R26 2.06660 -0.00026 -0.00020 -0.00014 -0.00064 2.06596 R27 6.52441 0.00031 0.04310 0.09125 0.13439 6.65880 R28 2.89327 0.00081 -0.00017 0.00443 0.00376 2.89703 R29 2.06546 0.00028 -0.00317 -0.00219 -0.00536 2.06010 R30 2.72383 -0.00018 0.00367 0.00403 0.00660 2.73042 R31 2.89252 0.00112 -0.00133 0.00386 0.00253 2.89504 R32 2.89417 0.00022 -0.00182 0.00154 -0.00003 2.89414 R33 2.06800 0.00065 -0.00196 0.00141 -0.00055 2.06745 R34 2.69738 -0.00067 0.00074 -0.00158 -0.00088 2.69650 R35 2.68634 -0.00129 0.00304 0.00101 0.00406 2.69040 R36 2.94577 0.00005 0.00001 -0.00205 -0.00194 2.94383 R37 2.08073 0.00026 -0.00142 0.00019 -0.00124 2.07949 R38 2.67043 -0.00096 0.00211 -0.00058 0.00153 2.67196 R39 2.92868 0.00023 -0.00084 0.00179 0.00086 2.92954 R40 2.07592 0.00051 -0.00183 0.00073 -0.00110 2.07481 R41 2.67656 -0.00063 0.00164 -0.00011 0.00153 2.67809 R42 2.07095 0.00020 -0.00064 0.00130 0.00066 2.07161 R43 5.92252 -0.00050 -0.03250 -0.08460 -0.11667 5.80585 R44 2.71881 -0.00021 -0.00040 0.00109 0.00069 2.71950 R45 1.86077 -0.00112 0.00121 -0.00096 0.00024 1.86101 R46 1.83415 -0.00036 0.00111 -0.00044 0.00067 1.83482 R47 2.50381 0.00097 -0.00232 -0.00006 -0.00238 2.50143 R48 2.30880 0.00006 0.00035 0.00028 0.00063 2.30944 R49 2.73847 0.00032 -0.00030 -0.00010 -0.00040 2.73806 R50 2.91727 0.00180 0.00107 0.00032 0.00149 2.91877 R51 2.06606 0.00051 -0.00259 0.00054 -0.00205 2.06401 R52 2.67941 0.00085 0.00043 0.00196 0.00237 2.68179 R53 2.89252 -0.00058 0.00138 -0.00072 0.00066 2.89318 R54 2.91634 0.00086 0.00091 0.00337 0.00418 2.92051 R55 2.06503 0.00053 -0.00234 -0.00048 -0.00281 2.06222 R56 2.70017 0.00063 -0.00010 0.00252 0.00230 2.70247 R57 2.67005 0.00035 -0.00033 0.00117 0.00084 2.67089 R58 2.91004 -0.00030 -0.00134 -0.00031 -0.00165 2.90838 R59 2.07503 0.00046 -0.00180 0.00088 -0.00092 2.07411 R60 2.66919 -0.00043 -0.00089 -0.00040 -0.00129 2.66790 R61 2.95695 0.00013 0.00095 0.00358 0.00466 2.96161 R62 2.06125 0.00057 -0.00192 0.00113 -0.00079 2.06046 R63 2.69935 -0.00038 0.00125 -0.00020 0.00105 2.70040 R64 2.05233 0.00072 -0.00319 0.00066 -0.00254 2.04979 R65 2.70096 0.00135 -0.00133 0.00098 -0.00035 2.70061 R66 1.84920 -0.00058 0.00131 -0.00020 0.00111 1.85031 R67 1.84007 -0.00073 0.00143 -0.00014 0.00129 1.84136 R68 2.53930 0.00014 0.00191 0.00103 0.00295 2.54225 R69 2.30939 -0.00027 -0.00046 -0.00083 -0.00128 2.30811 R70 2.75439 -0.00100 0.00105 -0.00320 -0.00215 2.75224 R71 2.06135 -0.00003 0.00001 -0.00014 -0.00013 2.06123 R72 2.05245 0.00014 -0.00073 0.00115 0.00042 2.05287 R73 2.06016 -0.00010 -0.00040 -0.00060 -0.00100 2.05916 R74 2.89353 0.00150 -0.00094 0.00034 -0.00060 2.89293 R75 2.07682 0.00040 -0.00164 0.00063 -0.00101 2.07580 R76 2.70170 0.00001 -0.00041 0.00046 0.00004 2.70174 R77 2.89252 0.00060 -0.00123 0.00028 -0.00094 2.89157 R78 2.89806 0.00084 -0.00285 0.00251 -0.00034 2.89772 R79 2.06838 0.00025 -0.00114 0.00063 -0.00050 2.06787 R80 2.67769 -0.00026 0.00073 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-0.04475 -0.07541 -0.08421 D228 2.12460 0.00004 -0.03107 -0.04063 -0.07180 2.05281 D229 2.21399 -0.00149 -0.02885 -0.04245 -0.07109 2.14290 D230 -2.04021 0.00045 -0.02916 -0.04751 -0.07668 -2.11689 D231 0.09319 -0.00003 -0.02967 -0.04338 -0.07306 0.02012 D232 0.18735 -0.00155 -0.02906 -0.04484 -0.07391 0.11343 D233 2.21632 0.00039 -0.02937 -0.04990 -0.07950 2.13683 D234 -1.93346 -0.00009 -0.02989 -0.04577 -0.07588 -2.00934 D235 1.41411 0.00019 0.03099 0.05320 0.08348 1.49759 D236 -0.79695 -0.00012 0.03147 0.05790 0.09012 -0.70683 D237 -2.86156 -0.00011 0.03187 0.05551 0.08733 -2.77423 D238 2.64195 0.00120 -0.00615 0.01767 0.01153 2.65348 D239 -1.55088 0.00121 -0.00717 0.01436 0.00718 -1.54370 D240 0.55983 0.00011 -0.00540 0.01329 0.00788 0.56772 D241 0.08537 0.00089 0.00802 0.02086 0.02887 0.11424 D242 3.08091 0.00309 0.01137 0.03332 0.04470 3.12560 D243 -2.90020 -0.00009 -0.02264 -0.03393 -0.05656 -2.95676 D244 -0.81265 0.00013 -0.02394 -0.03534 -0.05928 -0.87193 D245 1.32736 0.00004 -0.02486 -0.03493 -0.05982 1.26755 D246 -3.06687 -0.00100 -0.00252 -0.01609 -0.01862 -3.08548 D247 1.12165 0.00005 -0.00128 -0.01346 -0.01474 1.10691 D248 -0.96760 0.00022 -0.00246 -0.01184 -0.01430 -0.98190 D249 1.12043 -0.00097 -0.00165 -0.01425 -0.01590 1.10452 D250 -0.97424 0.00008 -0.00041 -0.01162 -0.01203 -0.98627 D251 -3.06349 0.00025 -0.00159 -0.01000 -0.01158 -3.07508 D252 -0.98914 -0.00118 -0.00180 -0.01585 -0.01765 -1.00679 D253 -3.08381 -0.00013 -0.00056 -0.01322 -0.01378 -3.09759 D254 1.11012 0.00004 -0.00173 -0.01160 -0.01333 1.09679 D255 1.03033 -0.00025 -0.00083 0.00381 0.00297 1.03330 D256 -1.04776 0.00004 0.00004 0.00528 0.00531 -1.04245 D257 -3.05549 0.00122 0.00047 0.00636 0.00683 -3.04866 D258 -3.00892 0.00006 0.00244 0.02199 0.02443 -2.98450 D259 0.10906 -0.00022 0.00747 -0.00410 0.00337 0.11242 D260 -0.92653 0.00025 0.00279 0.02284 0.02564 -0.90089 D261 2.19145 -0.00003 0.00783 -0.00324 0.00458 2.19603 D262 1.10750 -0.00015 0.00194 0.02202 0.02398 1.13148 D263 -2.05771 -0.00043 0.00698 -0.00406 0.00292 -2.05479 D264 2.98401 -0.00002 -0.00161 -0.00702 -0.00864 2.97537 D265 0.93368 -0.00008 -0.00178 -0.00815 -0.00993 0.92375 D266 -1.09085 -0.00002 -0.00193 -0.00716 -0.00910 -1.09995 D267 0.95725 -0.00005 -0.00261 -0.00655 -0.00916 0.94809 D268 -1.09307 -0.00011 -0.00277 -0.00768 -0.01045 -1.10352 D269 -3.11761 -0.00004 -0.00293 -0.00669 -0.00962 -3.12722 D270 -1.19120 0.00015 -0.00260 -0.00721 -0.00981 -1.20101 D271 3.04166 0.00009 -0.00276 -0.00835 -0.01110 3.03056 D272 1.01712 0.00016 -0.00292 -0.00735 -0.01027 1.00686 D273 -1.01286 -0.00003 0.00232 0.00563 0.00795 -1.00491 D274 -3.10202 0.00001 0.00190 0.00533 0.00724 -3.09478 D275 1.06798 0.00069 -0.00139 0.00927 0.00787 1.07585 D276 -2.94116 0.00003 -0.00454 -0.00654 -0.01109 -2.95225 D277 -0.84170 0.00034 -0.00684 -0.00562 -0.01247 -0.85417 D278 1.20315 -0.00023 -0.00399 -0.00976 -0.01373 1.18942 D279 -0.92624 -0.00042 0.00176 -0.00069 0.00108 -0.92516 D280 1.14982 -0.00009 0.00040 0.00151 0.00190 1.15173 D281 -3.09073 0.00018 -0.00050 0.00270 0.00220 -3.08853 D282 1.11361 -0.00025 0.00165 0.00078 0.00243 1.11604 D283 -3.09352 0.00008 0.00028 0.00298 0.00326 -3.09026 D284 -1.05089 0.00034 -0.00061 0.00417 0.00356 -1.04733 D285 -3.11544 -0.00033 0.00286 -0.00089 0.00198 -3.11346 D286 -1.03938 0.00000 0.00150 0.00131 0.00280 -1.03657 D287 1.00326 0.00027 0.00060 0.00250 0.00310 1.00636 D288 -0.90274 0.00003 0.01107 0.01368 0.02476 -0.87798 D289 1.27740 -0.00025 0.01146 0.01415 0.02561 1.30301 D290 -2.93475 -0.00018 0.01195 0.01340 0.02535 -2.90939 D291 -1.15817 -0.00073 0.00117 0.00880 0.00996 -1.14820 D292 0.93116 0.00051 -0.00055 0.00932 0.00875 0.93991 D293 3.00883 0.00026 -0.00038 0.00878 0.00839 3.01722 D294 3.04423 -0.00085 0.00306 0.00743 0.01049 3.05472 D295 -1.14963 0.00038 0.00134 0.00794 0.00928 -1.14035 D296 0.92804 0.00013 0.00151 0.00741 0.00892 0.93696 D297 1.01639 -0.00053 0.00164 0.00843 0.01006 1.02645 D298 3.10571 0.00071 -0.00009 0.00894 0.00885 3.11456 D299 -1.09980 0.00046 0.00008 0.00840 0.00849 -1.09131 D300 0.68228 0.00013 -0.00105 0.00255 0.00150 0.68377 D301 -1.46934 0.00013 -0.00223 0.00539 0.00316 -1.46618 D302 2.75736 0.00030 -0.00298 0.00454 0.00156 2.75892 D303 -3.11972 -0.00011 0.00310 -0.01208 -0.00896 -3.12868 D304 0.04486 0.00013 -0.00177 0.01326 0.01148 0.05634 D305 1.05344 0.00000 0.00084 0.00155 0.00238 1.05583 D306 3.13850 0.00000 0.00102 0.00135 0.00237 3.14087 D307 -1.05688 -0.00002 0.00122 0.00119 0.00241 -1.05447 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.749540 0.001800 NO RMS Displacement 0.125846 0.001200 NO Predicted change in Energy=-2.957114D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:36:41 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457066 0.904002 1.929001 2 6 0 -5.300276 -0.420862 -0.096854 3 6 0 -6.274559 0.614840 -0.658019 4 6 0 -7.371414 0.900062 0.379992 5 6 0 -6.711966 1.296649 1.672049 6 1 0 -6.744754 0.204366 -1.558591 7 1 0 -7.974075 1.733781 0.007224 8 1 0 -7.230440 1.948036 2.365329 9 1 0 -5.766679 -1.392405 0.065718 10 8 0 -4.732331 0.044248 1.140079 11 8 0 -4.141568 -0.515582 -0.895133 12 8 0 -5.572679 1.826693 -0.944316 13 1 0 -5.139179 1.709415 -1.814197 14 8 0 -8.234743 -0.237014 0.483942 15 1 0 -8.051418 -0.683357 1.325608 16 6 0 -4.541582 1.339419 3.051714 17 8 0 -4.235305 2.660777 3.148107 18 8 0 -3.953119 0.536413 3.731636 19 6 0 -4.996517 3.739133 2.566955 20 1 0 -5.844650 3.986915 3.211976 21 1 0 -4.314751 4.590218 2.536901 22 1 0 -5.358600 3.499113 1.563712 23 6 0 -2.800608 -0.959880 -2.746831 24 6 0 -1.535538 -1.491419 -0.738892 25 6 0 -2.024007 -2.903500 -1.074980 26 6 0 -3.546914 -2.874376 -1.401580 27 6 0 -3.987846 -1.486068 -1.932087 28 1 0 -2.416886 -1.736361 -3.408856 29 1 0 -1.885997 -3.523156 -0.176147 30 1 0 -3.704968 -3.602982 -2.207578 31 1 0 -4.901080 -1.573667 -2.532162 32 1 0 -2.055288 -1.144747 0.159224 33 8 0 -1.785960 -0.566607 -1.796306 34 8 0 -0.154260 -1.482795 -0.394063 35 8 0 -1.332553 -3.443733 -2.183702 36 1 0 -0.378424 -3.529946 -1.955564 37 8 0 -4.350680 -3.166579 -0.271543 38 1 0 -4.244394 -4.105293 -0.047363 39 6 0 -3.034153 0.319116 -3.557153 40 8 0 -2.484755 0.180226 -4.753420 41 8 0 -3.601730 1.332651 -3.177502 42 6 0 1.502667 0.219892 -0.388059 43 6 0 3.383826 -1.139443 0.225909 44 6 0 3.297849 -1.585122 -1.251403 45 6 0 1.871039 -1.960684 -1.689401 46 6 0 0.831708 -0.874094 -1.247495 47 1 0 2.150436 0.830942 -1.020490 48 1 0 3.934355 -2.471747 -1.367258 49 1 0 1.899392 -2.009596 -2.778283 50 1 0 0.353390 -0.422490 -2.109961 51 1 0 3.425706 -1.999703 0.896051 52 8 0 2.243561 -0.391471 0.656579 53 8 0 4.527221 -0.327460 0.401858 54 8 0 3.701403 -0.548359 -2.120557 55 1 0 4.657708 -0.420110 -1.953971 56 8 0 1.473740 -3.262527 -1.254233 57 1 0 1.118741 -3.160875 -0.352507 58 6 0 0.382245 1.137990 0.107646 59 8 0 -0.244044 1.019700 1.292381 60 8 0 -0.074933 1.959946 -0.671577 61 6 0 0.085694 0.109710 2.380660 62 1 0 -0.761404 0.190156 3.063079 63 1 0 0.193684 -0.905167 2.008530 64 1 0 0.998757 0.442177 2.873752 65 6 0 6.919332 -0.263644 0.728346 66 6 0 6.793108 1.517448 2.304225 67 6 0 5.472520 0.993124 2.880830 68 6 0 5.363701 -0.529226 2.675759 69 6 0 5.590993 -0.871897 1.185638 70 1 0 7.719686 -0.743502 1.307830 71 1 0 4.662392 1.471379 2.319955 72 1 0 6.135384 -1.026497 3.272841 73 1 0 5.640342 -1.960749 1.058626 74 1 0 6.800979 2.611654 2.295043 75 8 0 6.962276 1.148670 0.946448 76 8 0 7.810747 1.003063 3.138779 77 1 0 8.645852 1.446820 2.915917 78 8 0 5.312261 1.385200 4.226746 79 1 0 6.135585 1.146468 4.688377 80 8 0 4.122564 -1.044810 3.134758 81 1 0 3.433020 -0.402991 2.897645 82 6 0 7.251752 -0.470574 -0.750860 83 8 0 8.500235 -0.079453 -0.996457 84 8 0 6.518673 -0.964104 -1.589398 85 6 0 8.946754 -0.203185 -2.365005 86 1 0 8.319469 0.404416 -3.021066 87 1 0 9.973293 0.160376 -2.367031 88 1 0 8.903403 -1.247064 -2.683212 89 6 0 -2.503134 1.337113 -5.625572 90 1 0 -2.033134 1.005515 -6.549395 91 1 0 -3.532213 1.655148 -5.802758 92 1 0 -1.931788 2.149914 -5.172374 93 19 0 -2.764436 1.825303 -0.134825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0916708 0.0263542 0.0233231 Leave Link 202 at Thu Oct 23 07:36:41 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8918.5867451525 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:36:41 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.44D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 772 779 781 787 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:36:44 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:36:44 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.002924 -0.010457 0.006749 Rot= 0.999998 -0.001749 0.000527 -0.000265 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.82712676670 Leave Link 401 at Thu Oct 23 07:37:03 2014, MaxMem= 1048576000 cpu: 145.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.87558281369 DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.87558281369 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-02 BMatP= 9.48D-02 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.33D-03 MaxDP=8.79D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-03 CP: 9.97D-01 E= -3495.04317284437 Delta-E= 0.832409969318 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3495.87558281369 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 9.48D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D+00 0.573D-01 Coeff: 0.943D+00 0.573D-01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=8.94D-02 DE= 8.32D-01 OVMax= 9.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.64D-04 CP: 9.98D-01 1.58D-01 E= -3496.04502244314 Delta-E= -1.001849598762 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.04502244314 IErMin= 3 ErrMin= 2.14D-03 ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-02 BMatP= 9.48D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-02 0.845D-01 0.906D+00 Coeff: 0.899D-02 0.845D-01 0.906D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.79D-02 DE=-1.00D+00 OVMax= 3.74D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 9.98D-01 2.27D-01 9.54D-01 E= -3496.05145630152 Delta-E= -0.006433858382 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05145630152 IErMin= 4 ErrMin= 2.12D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.11D-03 BMatP= 1.70D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.382D-01 0.542D+00 0.460D+00 Coeff: -0.395D-01 0.382D-01 0.542D+00 0.460D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=9.53D-05 MaxDP=1.69D-02 DE=-6.43D-03 OVMax= 2.13D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.56D-05 CP: 9.98D-01 2.29D-01 9.88D-01 4.47D-01 E= -3496.05804595832 Delta-E= -0.006589656801 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05804595832 IErMin= 5 ErrMin= 5.03D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-04 BMatP= 9.11D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.890D-02 0.185D+00 0.246D+00 0.576D+00 Coeff: -0.164D-01 0.890D-02 0.185D+00 0.246D+00 0.576D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=3.55D-03 DE=-6.59D-03 OVMax= 5.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 9.98D-01 2.28D-01 9.91D-01 5.08D-01 6.10D-01 E= -3496.05837945642 Delta-E= -0.000333498105 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05837945642 IErMin= 6 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-04 BMatP= 5.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.193D-02 0.652D-01 0.114D+00 0.370D+00 0.455D+00 Coeff: -0.601D-02 0.193D-02 0.652D-01 0.114D+00 0.370D+00 0.455D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.82D-03 DE=-3.33D-04 OVMax= 3.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 9.98D-01 2.27D-01 9.92D-01 5.14D-01 6.79D-01 CP: 5.38D-01 E= -3496.05845791271 Delta-E= -0.000078456289 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05845791271 IErMin= 7 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-06 BMatP= 1.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.121D-03 0.116D-01 0.322D-01 0.132D+00 0.247D+00 Coeff-Com: 0.579D+00 Coeff: -0.146D-02 0.121D-03 0.116D-01 0.322D-01 0.132D+00 0.247D+00 Coeff: 0.579D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=5.40D-04 DE=-7.85D-05 OVMax= 7.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.98D-01 2.27D-01 9.92D-01 5.18D-01 6.89D-01 CP: 5.78D-01 7.05D-01 E= -3496.05846253382 Delta-E= -0.000004621108 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05846253382 IErMin= 8 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.37D-07 BMatP= 6.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03-0.191D-03-0.449D-03 0.654D-02 0.372D-01 0.941D-01 Coeff-Com: 0.321D+00 0.542D+00 Coeff: -0.202D-03-0.191D-03-0.449D-03 0.654D-02 0.372D-01 0.941D-01 Coeff: 0.321D+00 0.542D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.12D-04 DE=-4.62D-06 OVMax= 1.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.67D-07 CP: 9.98D-01 2.27D-01 9.93D-01 5.18D-01 6.92D-01 CP: 5.92D-01 7.50D-01 6.55D-01 E= -3496.05846307516 Delta-E= -0.000000541342 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05846307516 IErMin= 9 ErrMin= 8.52D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.84D-08 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04-0.132D-03-0.160D-02 0.197D-03 0.693D-02 0.278D-01 Coeff-Com: 0.124D+00 0.314D+00 0.530D+00 Coeff: 0.468D-04-0.132D-03-0.160D-02 0.197D-03 0.693D-02 0.278D-01 Coeff: 0.124D+00 0.314D+00 0.530D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=6.42D-05 DE=-5.41D-07 OVMax= 1.21D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 9.98D-01 2.27D-01 9.93D-01 5.18D-01 6.93D-01 CP: 5.96D-01 7.55D-01 7.04D-01 6.54D-01 E= -3496.05846313699 Delta-E= -0.000000061829 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05846313699 IErMin=10 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 9.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04-0.340D-04-0.924D-03-0.123D-02-0.334D-02-0.188D-02 Coeff-Com: 0.105D-01 0.852D-01 0.356D+00 0.556D+00 Coeff: 0.606D-04-0.340D-04-0.924D-03-0.123D-02-0.334D-02-0.188D-02 Coeff: 0.105D-01 0.852D-01 0.356D+00 0.556D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.72D-05 DE=-6.18D-08 OVMax= 4.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.98D-01 2.27D-01 9.93D-01 5.18D-01 6.93D-01 CP: 5.96D-01 7.63D-01 7.22D-01 7.51D-01 6.20D-01 E= -3496.05846315547 Delta-E= -0.000000018475 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05846315547 IErMin=11 ErrMin= 7.33D-07 ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.446D-05-0.315D-03-0.673D-03-0.254D-02-0.408D-02 Coeff-Com: -0.822D-02 0.118D-01 0.138D+00 0.308D+00 0.558D+00 Coeff: 0.300D-04-0.446D-05-0.315D-03-0.673D-03-0.254D-02-0.408D-02 Coeff: -0.822D-02 0.118D-01 0.138D+00 0.308D+00 0.558D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=7.46D-06 DE=-1.85D-08 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 9.98D-01 2.27D-01 9.93D-01 5.18D-01 6.93D-01 CP: 5.96D-01 7.63D-01 7.25D-01 7.73D-01 6.79D-01 CP: 6.66D-01 E= -3496.05846315694 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.05846315694 IErMin=12 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-05 0.163D-05-0.728D-04-0.230D-03-0.991D-03-0.192D-02 Coeff-Com: -0.520D-02-0.174D-02 0.371D-01 0.106D+00 0.299D+00 0.568D+00 Coeff: 0.934D-05 0.163D-05-0.728D-04-0.230D-03-0.991D-03-0.192D-02 Coeff: -0.520D-02-0.174D-02 0.371D-01 0.106D+00 0.299D+00 0.568D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.65D-06 DE=-1.47D-09 OVMax= 3.00D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.98D-01 2.27D-01 9.93D-01 5.18D-01 6.93D-01 CP: 5.96D-01 7.63D-01 7.26D-01 7.77D-01 6.92D-01 CP: 7.22D-01 6.87D-01 E= -3496.05846315700 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3496.05846315700 IErMin=13 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-05 0.158D-05-0.613D-05-0.606D-04-0.303D-03-0.692D-03 Coeff-Com: -0.219D-02-0.251D-02 0.583D-02 0.270D-01 0.114D+00 0.343D+00 Coeff-Com: 0.516D+00 Coeff: 0.199D-05 0.158D-05-0.613D-05-0.606D-04-0.303D-03-0.692D-03 Coeff: -0.219D-02-0.251D-02 0.583D-02 0.270D-01 0.114D+00 0.343D+00 Coeff: 0.516D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=7.84D-07 DE=-5.64D-11 OVMax= 1.59D-06 SCF Done: E(RB3LYP) = -3496.05846316 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0075 KE= 3.470019046637D+03 PE=-2.600831097220D+04 EE= 1.012364671725D+04 Leave Link 502 at Thu Oct 23 07:42:52 2014, MaxMem= 1048576000 cpu: 2788.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:42:53 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:42:53 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:44:09 2014, MaxMem= 1048576000 cpu: 606.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.76796476D+00 7.06658300D-01-1.78137942D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398143 -0.000595833 0.000520576 2 6 0.000519297 0.000356899 0.000644025 3 6 0.000854647 -0.001744916 -0.000663321 4 6 -0.000924136 -0.000784416 0.001392536 5 6 0.000300158 -0.000863206 0.000194479 6 1 -0.000567645 0.000423103 -0.000616608 7 1 -0.000423277 0.000617436 -0.000234136 8 1 -0.000163621 0.000527222 0.000107829 9 1 -0.000453479 -0.000654178 0.000146838 10 8 0.000507801 0.002030394 -0.001105602 11 8 -0.003257475 -0.000382019 -0.000798042 12 8 0.000864098 -0.000548622 -0.004766119 13 1 -0.001005809 0.000418542 0.001489067 14 8 0.001806887 0.000498106 -0.000466557 15 1 -0.000573042 0.000612380 -0.000258499 16 6 0.000258438 0.001662043 -0.001282062 17 8 -0.000586844 -0.001947494 0.002071145 18 8 -0.000026318 0.001382422 0.000175455 19 6 -0.000795600 -0.000668698 0.000255706 20 1 0.000046577 -0.000290420 0.000113747 21 1 0.000252900 -0.000163960 0.000226984 22 1 0.000823064 0.000289873 0.000094862 23 6 0.002193780 0.006750902 0.006438203 24 6 0.002261465 0.000991869 0.000225267 25 6 0.002203709 -0.001450456 -0.000493214 26 6 -0.000792034 -0.000023233 0.001044584 27 6 -0.000353602 -0.001479301 0.000231865 28 1 0.000229622 -0.000818133 -0.000846311 29 1 -0.000005950 0.000271144 0.000827158 30 1 0.000337869 -0.000187001 -0.000915728 31 1 -0.000377642 -0.000141873 0.000216478 32 1 -0.000848010 -0.000020304 0.000767448 33 8 0.003250295 -0.003792964 0.000274240 34 8 -0.002947329 -0.000413695 -0.002682162 35 8 0.000304056 0.000442071 -0.000144793 36 1 -0.001806179 0.000949378 0.000094553 37 8 0.000461330 -0.000396456 -0.000571680 38 1 -0.000068992 0.000671416 -0.000208024 39 6 -0.002936779 -0.001894455 -0.002448619 40 8 0.001796767 0.001764521 -0.002788914 41 8 -0.000379128 -0.001189007 0.005062792 42 6 0.000103016 0.000680441 -0.000213244 43 6 0.001050692 0.002676503 0.001064505 44 6 -0.000946099 -0.000729331 0.000654188 45 6 -0.001225013 -0.000627711 0.000656694 46 6 0.000214810 -0.000676228 0.001567473 47 1 0.000126244 0.000881981 -0.000611640 48 1 0.000422399 -0.000412131 -0.000252576 49 1 -0.000205468 -0.000084293 -0.001020301 50 1 -0.000775266 0.000914801 -0.001231849 51 1 0.000208289 -0.000826816 0.000370769 52 8 -0.001399977 -0.000900094 0.001930980 53 8 -0.000852944 -0.001968177 -0.002344996 54 8 0.002397224 0.000075019 -0.000740579 55 1 -0.001191946 -0.000061400 0.000055190 56 8 -0.000549979 0.001321524 0.001568383 57 1 0.001009029 -0.000189986 -0.000908497 58 6 -0.000431230 -0.001012198 0.000957635 59 8 0.000066063 0.000059562 0.000584205 60 8 0.000465658 -0.000451550 0.000231272 61 6 0.000630916 0.000961833 -0.001493568 62 1 0.000068681 0.000177703 -0.000174478 63 1 0.000376892 -0.000609669 -0.000261139 64 1 0.000143697 0.000197384 0.000113982 65 6 -0.000593717 0.001082371 0.000140669 66 6 0.000431115 -0.000576219 0.000204790 67 6 -0.000663481 0.000050645 0.000663743 68 6 -0.001357631 -0.000151931 0.000209393 69 6 0.000504044 0.001235047 0.001626465 70 1 0.000547511 -0.000346258 0.000178451 71 1 -0.000615655 0.000085877 -0.000092713 72 1 0.000322991 -0.000531171 0.000251887 73 1 -0.000430613 -0.000503321 -0.000076448 74 1 0.000233100 0.000462096 0.000021578 75 8 0.000016092 0.000230663 0.000643803 76 8 0.001123094 0.000690873 -0.001217673 77 1 -0.000434040 -0.000320379 0.000447299 78 8 0.000594931 0.000440977 0.000086200 79 1 -0.000792172 -0.000294779 -0.000569543 80 8 0.000700920 0.000290354 -0.000354901 81 1 0.000480924 -0.000473280 -0.000548204 82 6 -0.000180321 -0.003016459 0.000743394 83 8 0.000780223 0.000869273 -0.001209152 84 8 -0.001127511 0.001395744 -0.000104884 85 6 0.000191226 0.000120473 -0.000035150 86 1 -0.000009131 -0.000050947 -0.000046712 87 1 0.000037890 0.000068557 0.000153236 88 1 -0.000060384 -0.000036593 0.000003314 89 6 -0.000832758 0.000076010 -0.000996521 90 1 -0.000061175 -0.000304391 -0.000127332 91 1 0.000066582 0.000299431 0.000021109 92 1 -0.000371856 0.000130182 0.000343802 93 19 0.002212388 -0.000529094 -0.002187757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006750902 RMS 0.001207060 Leave Link 716 at Thu Oct 23 07:44:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009969358 RMS 0.001059954 Search for a local minimum. Step number 19 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10600D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.75D-03 DEPred=-2.96D-03 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 7.1352D-01 3.3652D+00 Trust test= 5.91D-01 RLast= 1.12D+00 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00329 0.00336 0.00425 0.00485 Eigenvalues --- 0.00502 0.00559 0.00640 0.00677 0.00782 Eigenvalues --- 0.00801 0.00980 0.01019 0.01198 0.01235 Eigenvalues --- 0.01280 0.01328 0.01344 0.01435 0.01475 Eigenvalues --- 0.01500 0.01503 0.01505 0.01533 0.01566 Eigenvalues --- 0.01586 0.01594 0.01607 0.01616 0.01634 Eigenvalues --- 0.01660 0.01682 0.01691 0.01714 0.01756 Eigenvalues --- 0.01846 0.02001 0.02042 0.02246 0.02310 Eigenvalues --- 0.02395 0.02409 0.02605 0.02831 0.02937 Eigenvalues --- 0.02971 0.03230 0.03279 0.03343 0.03410 Eigenvalues --- 0.03649 0.03879 0.04135 0.04182 0.04281 Eigenvalues --- 0.04336 0.04399 0.04497 0.04542 0.04571 Eigenvalues --- 0.04670 0.04734 0.04814 0.04819 0.04867 Eigenvalues --- 0.04892 0.04974 0.05064 0.05100 0.05253 Eigenvalues --- 0.05289 0.05352 0.05455 0.05498 0.05630 Eigenvalues --- 0.05692 0.05886 0.06039 0.06144 0.06271 Eigenvalues --- 0.06291 0.06419 0.06441 0.06555 0.06584 Eigenvalues --- 0.06724 0.06777 0.06864 0.06922 0.07024 Eigenvalues --- 0.07053 0.07129 0.07163 0.07238 0.07314 Eigenvalues --- 0.07421 0.07461 0.07608 0.07738 0.07910 Eigenvalues --- 0.07962 0.08420 0.08538 0.08873 0.09154 Eigenvalues --- 0.09226 0.09577 0.09889 0.10354 0.10374 Eigenvalues --- 0.10387 0.10498 0.10722 0.10792 0.10817 Eigenvalues --- 0.10976 0.11048 0.11348 0.11578 0.12170 Eigenvalues --- 0.12526 0.13222 0.13377 0.13464 0.13807 Eigenvalues --- 0.14279 0.14701 0.14840 0.15360 0.15525 Eigenvalues --- 0.15865 0.15972 0.15976 0.15984 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16012 0.16026 Eigenvalues --- 0.16085 0.16211 0.16587 0.16749 0.16944 Eigenvalues --- 0.17089 0.17494 0.17634 0.17776 0.18128 Eigenvalues --- 0.18799 0.19314 0.19655 0.19823 0.20100 Eigenvalues --- 0.20462 0.20676 0.20962 0.21923 0.23261 Eigenvalues --- 0.23645 0.24435 0.24714 0.24822 0.24965 Eigenvalues --- 0.24986 0.25002 0.25035 0.25098 0.25338 Eigenvalues --- 0.25401 0.25589 0.25707 0.26026 0.26255 Eigenvalues --- 0.26450 0.26574 0.26746 0.26892 0.26978 Eigenvalues --- 0.27621 0.28345 0.28787 0.28857 0.29145 Eigenvalues --- 0.29320 0.30205 0.30984 0.31089 0.31458 Eigenvalues --- 0.31468 0.31496 0.31555 0.31619 0.31662 Eigenvalues --- 0.31725 0.31750 0.31808 0.31826 0.31893 Eigenvalues --- 0.31912 0.31942 0.31971 0.32018 0.32048 Eigenvalues --- 0.32115 0.33382 0.33786 0.34014 0.34055 Eigenvalues --- 0.34148 0.34175 0.34184 0.34225 0.34225 Eigenvalues --- 0.34237 0.34267 0.34282 0.34381 0.34463 Eigenvalues --- 0.34964 0.35346 0.38520 0.39573 0.39750 Eigenvalues --- 0.39962 0.40329 0.40872 0.41165 0.41236 Eigenvalues --- 0.41947 0.42258 0.42399 0.42739 0.43124 Eigenvalues --- 0.43639 0.43829 0.44197 0.44309 0.44498 Eigenvalues --- 0.44991 0.45031 0.45156 0.45613 0.45772 Eigenvalues --- 0.46001 0.47006 0.48622 0.50394 0.53567 Eigenvalues --- 0.53816 0.54657 0.55735 0.56202 0.56643 Eigenvalues --- 0.57011 0.57357 0.57684 0.57727 0.57834 Eigenvalues --- 0.58033 0.58170 0.63426 0.79852 0.94768 Eigenvalues --- 0.96874 0.96972 1.01166 RFO step: Lambda=-2.95966241D-03 EMin= 1.13842775D-03 Quartic linear search produced a step of -0.09043. Iteration 1 RMS(Cart)= 0.07936445 RMS(Int)= 0.00109881 Iteration 2 RMS(Cart)= 0.00288690 RMS(Int)= 0.00005227 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00005225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005225 ITry= 1 IFail=0 DXMaxC= 3.48D-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 2.53179 0.00056 -0.00002 -0.00035 -0.00034 2.53144 R2 2.59575 0.00004 -0.00011 -0.00035 -0.00041 2.59534 R3 2.85854 0.00048 -0.00022 0.00135 0.00120 2.85974 R4 2.88876 -0.00011 0.00019 0.00229 0.00249 2.89125 R5 2.05959 0.00080 0.00020 0.00074 0.00094 2.06053 R6 2.71811 0.00013 -0.00045 0.00283 0.00255 2.72066 R7 2.66500 -0.00177 -0.00021 0.00011 -0.00008 2.66492 R8 2.90423 0.00094 0.00043 0.00120 0.00159 2.90582 R9 2.07061 0.00059 0.00001 0.00112 0.00113 2.07174 R10 2.70118 0.00047 0.00019 -0.00204 -0.00185 2.69933 R11 2.84186 0.00100 0.00021 0.00080 0.00101 2.84288 R12 2.06771 0.00078 -0.00001 0.00127 0.00125 2.06897 R13 2.70507 -0.00168 -0.00051 0.00007 -0.00044 2.70463 R14 2.04733 0.00047 0.00003 0.00055 0.00057 2.04790 R15 5.56432 -0.00059 0.02043 -0.07161 -0.05119 5.51314 R16 2.69956 -0.00160 0.00005 -0.00254 -0.00249 2.69708 R17 5.32967 0.00168 0.01763 -0.03459 -0.01702 5.31265 R18 1.84997 -0.00182 -0.00009 -0.00177 -0.00186 1.84811 R19 1.83336 -0.00061 0.00000 -0.00063 -0.00063 1.83273 R20 2.56967 -0.00300 -0.00012 -0.00173 -0.00185 2.56782 R21 2.27820 -0.00084 0.00006 -0.00066 -0.00060 2.27760 R22 2.72542 -0.00102 -0.00003 -0.00169 -0.00177 2.72366 R23 6.97898 0.00114 -0.01443 0.08740 0.07290 7.05188 R24 2.06731 -0.00004 -0.00001 0.00011 0.00010 2.06741 R25 2.06149 0.00003 0.00005 -0.00011 -0.00007 2.06143 R26 2.06596 -0.00023 0.00006 -0.00012 -0.00008 2.06588 R27 6.65880 0.00009 -0.01215 0.06745 0.05532 6.71412 R28 2.89703 -0.00022 -0.00034 0.00250 0.00220 2.89922 R29 2.06010 0.00118 0.00048 -0.00013 0.00036 2.06046 R30 2.73042 -0.00110 -0.00060 0.00167 0.00124 2.73166 R31 2.89504 -0.00005 -0.00023 0.00041 0.00018 2.89522 R32 2.89414 -0.00037 0.00000 -0.00013 -0.00018 2.89396 R33 2.06745 0.00103 0.00005 0.00129 0.00134 2.06879 R34 2.69650 -0.00079 0.00008 -0.00261 -0.00255 2.69395 R35 2.69040 -0.00370 -0.00037 -0.00429 -0.00466 2.68574 R36 2.94383 0.00071 0.00018 0.00084 0.00098 2.94481 R37 2.07949 0.00053 0.00011 0.00035 0.00046 2.07995 R38 2.67196 -0.00123 -0.00014 -0.00147 -0.00161 2.67035 R39 2.92954 -0.00005 -0.00008 -0.00098 -0.00103 2.92851 R40 2.07481 0.00075 0.00010 0.00089 0.00099 2.07580 R41 2.67809 -0.00089 -0.00014 -0.00071 -0.00085 2.67724 R42 2.07161 0.00021 -0.00006 0.00041 0.00035 2.07196 R43 5.80585 -0.00181 0.01055 -0.07685 -0.06635 5.73950 R44 2.71950 -0.00125 -0.00006 -0.00149 -0.00155 2.71794 R45 1.86101 -0.00181 -0.00002 -0.00125 -0.00128 1.85974 R46 1.83482 -0.00070 -0.00006 -0.00054 -0.00060 1.83423 R47 2.50143 0.00325 0.00022 0.00240 0.00261 2.50404 R48 2.30944 0.00076 -0.00006 0.00047 0.00042 2.30985 R49 2.73806 0.00062 0.00004 0.00017 0.00021 2.73827 R50 2.91877 0.00101 -0.00014 0.00171 0.00159 2.92036 R51 2.06401 0.00092 0.00019 0.00050 0.00068 2.06469 R52 2.68179 0.00118 -0.00021 0.00222 0.00201 2.68379 R53 2.89318 -0.00138 -0.00006 0.00247 0.00241 2.89559 R54 2.92051 0.00040 -0.00038 0.00413 0.00373 2.92424 R55 2.06222 0.00089 0.00025 0.00022 0.00047 2.06269 R56 2.70247 0.00044 -0.00021 0.00147 0.00124 2.70371 R57 2.67089 -0.00177 -0.00008 -0.00283 -0.00291 2.66799 R58 2.90838 -0.00003 0.00015 -0.00143 -0.00127 2.90711 R59 2.07411 0.00060 0.00008 0.00097 0.00106 2.07517 R60 2.66790 0.00078 0.00012 -0.00021 -0.00010 2.66781 R61 2.96161 -0.00043 -0.00042 0.00257 0.00218 2.96379 R62 2.06046 0.00102 0.00007 0.00128 0.00135 2.06181 R63 2.70040 -0.00096 -0.00009 -0.00082 -0.00091 2.69949 R64 2.04979 0.00170 0.00023 0.00109 0.00132 2.05111 R65 2.70061 0.00007 0.00003 0.00049 0.00052 2.70113 R66 1.85031 -0.00116 -0.00010 -0.00066 -0.00076 1.84955 R67 1.84136 -0.00123 -0.00012 -0.00119 -0.00131 1.84005 R68 2.54225 -0.00176 -0.00027 0.00047 0.00020 2.54245 R69 2.30811 -0.00062 0.00012 -0.00086 -0.00075 2.30736 R70 2.75224 -0.00154 0.00019 -0.00408 -0.00389 2.74835 R71 2.06123 -0.00015 0.00001 -0.00021 -0.00020 2.06103 R72 2.05287 0.00069 -0.00004 0.00056 0.00053 2.05339 R73 2.05916 0.00023 0.00009 -0.00034 -0.00025 2.05891 R74 2.89293 -0.00049 0.00005 -0.00083 -0.00078 2.89216 R75 2.07580 0.00064 0.00009 0.00052 0.00061 2.07642 R76 2.70174 0.00014 0.00000 0.00005 0.00004 2.70178 R77 2.89157 0.00050 0.00009 0.00053 0.00061 2.89219 R78 2.89772 0.00159 0.00003 0.00220 0.00223 2.89995 R79 2.06787 0.00047 0.00005 0.00053 0.00057 2.06845 R80 2.67793 -0.00020 -0.00002 -0.00036 -0.00038 2.67755 R81 2.67025 -0.00010 -0.00008 -0.00052 -0.00060 2.66965 R82 2.91008 0.00068 0.00003 0.00053 0.00056 2.91064 R83 2.06976 0.00054 0.00007 0.00032 0.00039 2.07015 R84 2.66639 -0.00040 -0.00006 -0.00032 -0.00038 2.66601 R85 2.92117 -0.00077 0.00009 0.00002 0.00012 2.92128 R86 2.06947 0.00060 0.00008 0.00062 0.00070 2.07017 R87 2.68376 -0.00126 0.00003 -0.00180 -0.00178 2.68199 R88 2.07368 0.00049 0.00009 0.00033 0.00041 2.07410 R89 1.83604 -0.00062 -0.00006 -0.00057 -0.00063 1.83541 R90 1.83990 -0.00087 -0.00006 -0.00073 -0.00079 1.83910 R91 1.83569 -0.00052 -0.00003 -0.00039 -0.00042 1.83527 R92 2.51554 0.00137 0.00005 0.00111 0.00116 2.51670 R93 2.30215 0.00019 -0.00001 -0.00001 -0.00002 2.30214 R94 2.73038 -0.00002 0.00004 -0.00103 -0.00099 2.72939 R95 2.06411 0.00001 -0.00001 0.00011 0.00010 2.06421 R96 2.05795 0.00006 0.00000 0.00013 0.00012 2.05807 R97 2.06389 0.00004 0.00000 0.00015 0.00015 2.06404 R98 2.05651 0.00018 0.00000 0.00031 0.00031 2.05682 R99 2.06279 0.00002 0.00002 -0.00002 0.00000 2.06279 R100 2.06359 0.00004 0.00000 0.00016 0.00016 2.06375 A1 2.17423 -0.00077 -0.00005 -0.00077 -0.00086 2.17338 A2 2.24575 0.00053 0.00034 0.00073 0.00105 2.24680 A3 1.86202 0.00025 -0.00031 0.00029 0.00002 1.86205 A4 1.96705 -0.00028 -0.00015 -0.00252 -0.00263 1.96442 A5 1.92651 0.00148 0.00087 0.00286 0.00382 1.93033 A6 1.94053 -0.00156 0.00016 0.00033 0.00047 1.94100 A7 1.90598 -0.00035 -0.00029 -0.00060 -0.00098 1.90500 A8 1.95645 0.00101 -0.00050 0.00282 0.00230 1.95875 A9 1.75593 -0.00023 -0.00006 -0.00279 -0.00284 1.75309 A10 1.90993 -0.00173 0.00057 -0.00136 -0.00084 1.90909 A11 1.89801 0.00104 0.00000 0.00194 0.00195 1.89996 A12 1.91238 0.00054 0.00009 0.00596 0.00605 1.91843 A13 1.89482 0.00028 -0.00016 -0.00322 -0.00336 1.89146 A14 1.90539 0.00139 0.00004 0.00009 0.00013 1.90552 A15 1.94303 -0.00156 -0.00051 -0.00348 -0.00401 1.93901 A16 1.89259 0.00101 -0.00007 0.00775 0.00765 1.90025 A17 1.88011 -0.00034 -0.00043 0.00059 0.00017 1.88028 A18 1.90929 -0.00069 0.00136 -0.00975 -0.00840 1.90089 A19 1.91058 0.00031 0.00007 0.00007 0.00015 1.91073 A20 1.99496 -0.00046 0.00006 -0.00169 -0.00161 1.99335 A21 1.87319 0.00017 -0.00102 0.00301 0.00198 1.87517 A22 2.09234 0.00009 -0.00035 0.00366 0.00330 2.09564 A23 2.09639 0.00004 0.00024 -0.00158 -0.00135 2.09505 A24 2.09266 -0.00012 0.00010 -0.00174 -0.00165 2.09101 A25 2.08056 0.00000 0.00082 -0.00103 -0.00038 2.08018 A26 1.79538 -0.00026 -0.00629 0.02622 0.01987 1.81525 A27 1.65805 0.00075 0.00027 0.01050 0.01073 1.66878 A28 2.14710 0.00035 -0.00019 0.00927 0.00929 2.15639 A29 1.76486 0.00036 0.00136 -0.00333 -0.00199 1.76287 A30 2.35605 -0.00074 -0.00233 -0.00181 -0.00431 2.35173 A31 1.86904 0.00018 -0.00060 0.00826 0.00765 1.87670 A32 1.89071 0.00006 0.00028 0.00041 0.00070 1.89141 A33 2.05854 0.00100 0.00009 0.00556 0.00570 2.06424 A34 2.12032 0.00071 0.00037 -0.00143 -0.00112 2.11920 A35 2.09131 -0.00165 -0.00041 -0.00216 -0.00265 2.08866 A36 2.18844 -0.00043 0.00009 -0.00153 -0.00145 2.18698 A37 1.37644 -0.00047 0.00248 -0.01576 -0.01331 1.36313 A38 1.59196 0.00010 -0.00150 0.00608 0.00458 1.59654 A39 1.91873 -0.00014 -0.00005 -0.00025 -0.00023 1.91850 A40 1.83856 -0.00034 -0.00004 -0.00164 -0.00169 1.83687 A41 1.96106 -0.00020 0.00000 0.00211 0.00201 1.96307 A42 1.90081 0.00016 -0.00010 0.00076 0.00065 1.90146 A43 1.91137 0.00025 -0.00008 0.00054 0.00048 1.91184 A44 1.93156 0.00024 0.00027 -0.00162 -0.00132 1.93024 A45 1.87843 0.00056 -0.00316 0.01792 0.01473 1.89316 A46 1.92928 -0.00025 -0.00045 0.00325 0.00284 1.93212 A47 1.86255 0.00225 0.00084 0.00469 0.00537 1.86792 A48 2.03711 -0.00614 -0.00131 -0.02020 -0.02144 2.01567 A49 1.92430 -0.00156 -0.00009 0.00118 0.00105 1.92535 A50 1.90402 0.00345 -0.00062 0.01018 0.00953 1.91355 A51 1.80059 0.00241 0.00183 0.00123 0.00315 1.80375 A52 1.89736 -0.00006 0.00003 0.00006 0.00009 1.89744 A53 1.95949 0.00026 -0.00055 0.00619 0.00561 1.96510 A54 1.94785 -0.00113 0.00063 0.00240 0.00306 1.95091 A55 1.89609 0.00005 0.00019 0.00225 0.00242 1.89851 A56 1.83399 0.00090 0.00035 -0.00131 -0.00096 1.83303 A57 1.92392 0.00005 -0.00059 -0.00992 -0.01050 1.91342 A58 1.91832 0.00087 -0.00043 0.00289 0.00239 1.92071 A59 1.87543 -0.00024 0.00017 -0.00315 -0.00297 1.87247 A60 1.94807 -0.00080 -0.00003 -0.00058 -0.00058 1.94749 A61 1.88009 0.00009 0.00022 -0.00059 -0.00035 1.87974 A62 1.89739 -0.00064 -0.00023 0.00080 0.00059 1.89798 A63 1.94336 0.00078 0.00029 0.00067 0.00094 1.94430 A64 1.94609 -0.00043 -0.00011 0.00398 0.00388 1.94997 A65 1.85691 -0.00045 -0.00032 0.00040 0.00009 1.85700 A66 1.96430 0.00070 0.00031 0.00000 0.00030 1.96460 A67 1.87772 0.00010 -0.00003 -0.00193 -0.00197 1.87575 A68 1.87151 -0.00006 -0.00009 -0.00321 -0.00330 1.86821 A69 1.94645 0.00012 0.00024 0.00079 0.00103 1.94748 A70 1.80897 -0.00159 -0.00021 -0.01442 -0.01473 1.79424 A71 1.97207 0.00266 -0.00026 0.00925 0.00914 1.98121 A72 1.94119 -0.00110 -0.00001 -0.00172 -0.00180 1.93939 A73 1.84313 -0.00033 0.00048 0.00748 0.00787 1.85100 A74 1.96239 0.00060 -0.00036 0.00077 0.00052 1.96290 A75 1.93126 -0.00022 0.00033 -0.00145 -0.00118 1.93008 A76 2.02010 -0.00088 0.00011 0.00692 0.00696 2.02706 A77 1.92199 -0.00231 -0.00183 -0.00166 -0.00346 1.91853 A78 1.73121 0.00281 0.00330 -0.01253 -0.00924 1.72197 A79 2.12192 -0.00152 -0.00081 -0.00012 -0.00094 2.12098 A80 1.90243 -0.00144 -0.00030 -0.00698 -0.00728 1.89516 A81 1.89796 -0.00007 -0.00001 -0.00016 -0.00016 1.89780 A82 1.90408 0.00826 0.00067 0.01679 0.01745 1.92153 A83 2.21288 -0.00997 -0.00076 -0.01790 -0.01866 2.19422 A84 2.16582 0.00171 0.00012 0.00130 0.00141 2.16723 A85 2.04310 -0.00020 -0.00002 -0.00075 -0.00077 2.04233 A86 1.90890 -0.00075 -0.00009 -0.00280 -0.00290 1.90600 A87 1.90843 0.00021 0.00137 -0.00525 -0.00386 1.90457 A88 1.86188 0.00128 0.00011 -0.00023 -0.00013 1.86175 A89 1.93651 0.00083 0.00010 0.00057 0.00067 1.93717 A90 1.86086 0.00010 -0.00008 -0.00183 -0.00191 1.85895 A91 1.98457 -0.00167 -0.00144 0.00929 0.00783 1.99240 A92 1.94101 0.00005 -0.00029 0.00168 0.00141 1.94242 A93 1.97615 0.00037 0.00055 0.00071 0.00124 1.97739 A94 1.90676 -0.00177 0.00025 -0.00942 -0.00916 1.89760 A95 1.83172 -0.00026 0.00094 -0.00278 -0.00185 1.82987 A96 1.92345 0.00080 -0.00020 0.00511 0.00490 1.92835 A97 1.88290 0.00095 -0.00128 0.00542 0.00415 1.88705 A98 1.97576 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-0.00258 0.00651 0.00393 1.09114 D181 -2.98330 -0.00043 -0.00125 0.00331 0.00207 -2.98123 D182 1.23737 0.00085 -0.00168 0.00302 0.00133 1.23870 D183 -0.91060 0.00033 -0.00139 0.00182 0.00044 -0.91017 D184 1.17614 -0.00111 -0.00219 0.00768 0.00548 1.18162 D185 -0.88637 0.00017 -0.00262 0.00739 0.00474 -0.88163 D186 -3.03434 -0.00035 -0.00233 0.00620 0.00384 -3.03050 D187 -0.97704 0.00000 -0.00132 -0.00034 -0.00166 -0.97870 D188 -3.03956 0.00128 -0.00176 -0.00064 -0.00240 -3.04196 D189 1.09566 0.00076 -0.00147 -0.00183 -0.00330 1.09236 D190 1.17424 -0.00062 -0.00708 0.02710 0.02001 1.19425 D191 -0.93277 -0.00035 -0.00794 0.03366 0.02571 -0.90706 D192 -3.03023 0.00008 -0.00693 0.02914 0.02220 -3.00803 D193 1.64863 0.00092 -0.00254 0.05097 0.04844 1.69706 D194 -1.36088 0.00047 -0.00107 0.02940 0.02834 -1.33255 D195 -2.59612 0.00073 -0.00263 0.04673 0.04411 -2.55201 D196 0.67756 0.00028 -0.00115 0.02516 0.02401 0.70156 D197 -0.45647 0.00079 -0.00346 0.05204 0.04858 -0.40788 D198 2.81721 0.00034 -0.00198 0.03047 0.02848 2.84569 D199 1.42490 0.00045 -0.00384 0.02937 0.02553 1.45043 D200 -0.65785 0.00012 -0.00377 0.02589 0.02212 -0.63573 D201 -2.78725 0.00065 -0.00344 0.02823 0.02478 -2.76246 D202 -0.63254 0.00051 -0.00520 0.03129 0.02609 -0.60645 D203 -2.71529 0.00017 -0.00514 0.02781 0.02268 -2.69261 D204 1.43850 0.00071 -0.00481 0.03014 0.02534 1.46384 D205 -2.73130 0.00029 -0.00411 0.03053 0.02643 -2.70487 D206 1.46914 -0.00004 -0.00404 0.02705 0.02301 1.49215 D207 -0.66026 0.00049 -0.00371 0.02939 0.02568 -0.63459 D208 -0.38156 0.00024 0.01032 -0.04564 -0.03533 -0.41689 D209 -2.50165 0.00014 0.00972 -0.04627 -0.03654 -2.53819 D210 1.73073 -0.00109 0.01009 -0.05329 -0.04321 1.68753 D211 -1.94375 0.00049 0.00510 -0.03011 -0.02502 -1.96877 D212 0.19378 -0.00009 0.00478 -0.03091 -0.02614 0.16764 D213 2.18439 0.00053 0.00508 -0.02859 -0.02349 2.16090 D214 0.83138 -0.00051 -0.00385 0.00206 -0.00178 0.82960 D215 2.90141 -0.00026 -0.00385 0.00244 -0.00141 2.90000 D216 -1.37076 -0.00002 -0.00406 -0.00003 -0.00409 -1.37485 D217 2.90876 -0.00022 -0.00387 0.00494 0.00108 2.90984 D218 -1.30440 0.00003 -0.00387 0.00532 0.00145 -1.30295 D219 0.70661 0.00027 -0.00408 0.00285 -0.00123 0.70539 D220 -1.29484 -0.00053 -0.00386 0.00153 -0.00233 -1.29717 D221 0.77519 -0.00028 -0.00387 0.00190 -0.00196 0.77323 D222 2.78620 -0.00003 -0.00408 -0.00056 -0.00464 2.78156 D223 1.16747 -0.00026 0.00088 -0.01596 -0.01508 1.15239 D224 -2.96655 -0.00016 0.00127 -0.01427 -0.01301 -2.97956 D225 -0.92396 -0.00003 0.00123 -0.01525 -0.01401 -0.93797 D226 -2.10760 -0.00120 0.00631 -0.02065 -0.01434 -2.12194 D227 -0.08421 0.00021 0.00682 -0.01915 -0.01234 -0.09655 D228 2.05281 0.00025 0.00649 -0.02164 -0.01515 2.03765 D229 2.14290 -0.00139 0.00643 -0.02212 -0.01570 2.12720 D230 -2.11689 0.00002 0.00693 -0.02063 -0.01370 -2.13059 D231 0.02012 0.00006 0.00661 -0.02312 -0.01651 0.00361 D232 0.11343 -0.00160 0.00668 -0.02180 -0.01511 0.09832 D233 2.13683 -0.00018 0.00719 -0.02030 -0.01311 2.12371 D234 -2.00934 -0.00014 0.00686 -0.02279 -0.01593 -2.02527 D235 1.49759 -0.00026 -0.00755 0.02595 0.01841 1.51601 D236 -0.70683 -0.00044 -0.00815 0.02698 0.01882 -0.68801 D237 -2.77423 -0.00038 -0.00790 0.02604 0.01814 -2.75609 D238 2.65348 -0.00027 -0.00104 -0.02454 -0.02556 2.62791 D239 -1.54370 0.00013 -0.00065 -0.02171 -0.02236 -1.56606 D240 0.56772 0.00030 -0.00071 -0.01886 -0.01959 0.54813 D241 0.11424 0.00073 -0.00261 0.00932 0.00672 0.12096 D242 3.12560 0.00113 -0.00404 0.03073 0.02668 -3.13090 D243 -2.95676 0.00005 0.00511 -0.01580 -0.01069 -2.96744 D244 -0.87193 0.00033 0.00536 -0.01756 -0.01220 -0.88413 D245 1.26755 0.00025 0.00541 -0.01607 -0.01066 1.25688 D246 -3.08548 0.00092 0.00168 0.01145 0.01313 -3.07236 D247 1.10691 0.00016 0.00133 0.00725 0.00859 1.11550 D248 -0.98190 0.00003 0.00129 0.00499 0.00629 -0.97561 D249 1.10452 0.00081 0.00144 0.00828 0.00971 1.11423 D250 -0.98627 0.00006 0.00109 0.00408 0.00517 -0.98110 D251 -3.07508 -0.00007 0.00105 0.00182 0.00287 -3.07221 D252 -1.00679 0.00103 0.00160 0.01172 0.01331 -0.99348 D253 -3.09759 0.00028 0.00125 0.00752 0.00877 -3.08882 D254 1.09679 0.00015 0.00121 0.00526 0.00647 1.10326 D255 1.03330 0.00043 -0.00027 -0.00312 -0.00339 1.02990 D256 -1.04245 -0.00007 -0.00048 -0.00598 -0.00646 -1.04891 D257 -3.04866 -0.00127 -0.00062 -0.00900 -0.00962 -3.05828 D258 -2.98450 -0.00056 -0.00221 -0.01070 -0.01291 -2.99741 D259 0.11242 0.00073 -0.00030 0.03932 0.03902 0.15144 D260 -0.90089 -0.00063 -0.00232 -0.01085 -0.01317 -0.91406 D261 2.19603 0.00066 -0.00041 0.03917 0.03876 2.23478 D262 1.13148 -0.00015 -0.00217 -0.00800 -0.01017 1.12131 D263 -2.05479 0.00114 -0.00026 0.04203 0.04176 -2.01303 D264 2.97537 -0.00003 0.00078 0.00015 0.00093 2.97629 D265 0.92375 -0.00006 0.00090 -0.00082 0.00007 0.92383 D266 -1.09995 0.00000 0.00082 0.00021 0.00103 -1.09892 D267 0.94809 0.00024 0.00083 0.00090 0.00173 0.94983 D268 -1.10352 0.00020 0.00095 -0.00007 0.00088 -1.10264 D269 -3.12722 0.00026 0.00087 0.00097 0.00184 -3.12539 D270 -1.20101 0.00024 0.00089 0.00177 0.00266 -1.19835 D271 3.03056 0.00021 0.00100 0.00080 0.00181 3.03236 D272 1.00686 0.00027 0.00093 0.00184 0.00276 1.00962 D273 -1.00491 -0.00041 -0.00072 -0.00016 -0.00088 -1.00579 D274 -3.09478 -0.00005 -0.00065 0.00051 -0.00015 -3.09493 D275 1.07585 0.00057 -0.00071 0.00155 0.00084 1.07668 D276 -2.95225 -0.00012 0.00100 0.00012 0.00112 -2.95112 D277 -0.85417 0.00037 0.00113 0.00129 0.00241 -0.85175 D278 1.18942 0.00003 0.00124 -0.00048 0.00076 1.19018 D279 -0.92516 0.00019 -0.00010 0.00151 0.00141 -0.92375 D280 1.15173 0.00020 -0.00017 0.00120 0.00102 1.15275 D281 -3.08853 0.00057 -0.00020 0.00040 0.00020 -3.08833 D282 1.11604 0.00008 -0.00022 0.00284 0.00262 1.11866 D283 -3.09026 0.00009 -0.00029 0.00253 0.00224 -3.08802 D284 -1.04733 0.00046 -0.00032 0.00173 0.00141 -1.04592 D285 -3.11346 -0.00003 -0.00018 0.00230 0.00212 -3.11134 D286 -1.03657 -0.00002 -0.00025 0.00199 0.00173 -1.03484 D287 1.00636 0.00035 -0.00028 0.00118 0.00090 1.00726 D288 -0.87798 -0.00031 -0.00224 -0.00203 -0.00427 -0.88224 D289 1.30301 -0.00023 -0.00232 -0.00266 -0.00498 1.29803 D290 -2.90939 -0.00023 -0.00229 -0.00232 -0.00461 -2.91400 D291 -1.14820 0.00028 -0.00090 0.00011 -0.00080 -1.14900 D292 0.93991 -0.00036 -0.00079 -0.00277 -0.00356 0.93635 D293 3.01722 0.00012 -0.00076 -0.00111 -0.00187 3.01535 D294 3.05472 0.00026 -0.00095 0.00053 -0.00042 3.05430 D295 -1.14035 -0.00038 -0.00084 -0.00234 -0.00318 -1.14353 D296 0.93696 0.00010 -0.00081 -0.00068 -0.00149 0.93547 D297 1.02645 0.00058 -0.00091 0.00288 0.00197 1.02842 D298 3.11456 -0.00006 -0.00080 0.00001 -0.00079 3.11377 D299 -1.09131 0.00042 -0.00077 0.00167 0.00090 -1.09041 D300 0.68377 0.00020 -0.00014 0.01111 0.01098 0.69475 D301 -1.46618 0.00032 -0.00029 0.00976 0.00948 -1.45670 D302 2.75892 0.00059 -0.00014 0.01108 0.01094 2.76986 D303 -3.12868 0.00057 0.00081 0.02445 0.02526 -3.10342 D304 0.05634 -0.00064 -0.00104 -0.02419 -0.02522 0.03112 D305 1.05583 -0.00002 -0.00022 0.00020 -0.00001 1.05582 D306 3.14087 -0.00001 -0.00021 0.00028 0.00007 3.14093 D307 -1.05447 -0.00002 -0.00022 0.00005 -0.00017 -1.05464 Item Value Threshold Converged? Maximum Force 0.009969 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.348359 0.001800 NO RMS Displacement 0.079894 0.001200 NO Predicted change in Energy=-1.770564D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:44:10 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.473637 0.881631 1.882509 2 6 0 -5.298679 -0.413569 -0.161808 3 6 0 -6.238810 0.646468 -0.739143 4 6 0 -7.346565 0.956367 0.281317 5 6 0 -6.710386 1.310427 1.597789 6 1 0 -6.706889 0.248343 -1.647059 7 1 0 -7.913754 1.814934 -0.092658 8 1 0 -7.233210 1.958008 2.291839 9 1 0 -5.792333 -1.374512 -0.014038 10 8 0 -4.743551 0.029681 1.090443 11 8 0 -4.124963 -0.530053 -0.934812 12 8 0 -5.510155 1.842868 -1.018576 13 1 0 -5.052935 1.716298 -1.873780 14 8 0 -8.244343 -0.156514 0.343753 15 1 0 -8.126671 -0.596476 1.200008 16 6 0 -4.587118 1.256043 3.050416 17 8 0 -4.242757 2.561455 3.204498 18 8 0 -4.058512 0.414992 3.732945 19 6 0 -4.950105 3.682012 2.637622 20 1 0 -5.815033 3.930278 3.259838 21 1 0 -4.242922 4.512084 2.666729 22 1 0 -5.279342 3.493096 1.612422 23 6 0 -2.753260 -0.945776 -2.753269 24 6 0 -1.528732 -1.540299 -0.732183 25 6 0 -2.027497 -2.942596 -1.092790 26 6 0 -3.540072 -2.892494 -1.464246 27 6 0 -3.958774 -1.491199 -1.976720 28 1 0 -2.368058 -1.696361 -3.443993 29 1 0 -1.924437 -3.567819 -0.192825 30 1 0 -3.679897 -3.601548 -2.291485 31 1 0 -4.860063 -1.561072 -2.597175 32 1 0 -2.056461 -1.199544 0.164410 33 8 0 -1.744770 -0.596339 -1.778384 34 8 0 -0.154233 -1.546252 -0.370774 35 8 0 -1.309984 -3.485228 -2.182534 36 1 0 -0.369678 -3.596969 -1.914482 37 8 0 -4.380071 -3.200945 -0.365888 38 1 0 -4.290587 -4.145374 -0.160529 39 6 0 -2.991687 0.369228 -3.502404 40 8 0 -2.532933 0.276615 -4.742086 41 8 0 -3.506183 1.374198 -3.034004 42 6 0 1.508797 0.151568 -0.329788 43 6 0 3.393336 -1.196536 0.279208 44 6 0 3.310110 -1.648486 -1.198422 45 6 0 1.885886 -2.024779 -1.641810 46 6 0 0.845390 -0.935485 -1.205248 47 1 0 2.165187 0.763710 -0.952829 48 1 0 3.948849 -2.534685 -1.310482 49 1 0 1.917295 -2.076559 -2.731189 50 1 0 0.380256 -0.472417 -2.069721 51 1 0 3.458640 -2.053102 0.952608 52 8 0 2.238102 -0.474218 0.715908 53 8 0 4.519374 -0.359115 0.434282 54 8 0 3.715869 -0.615640 -2.071122 55 1 0 4.668415 -0.476147 -1.894691 56 8 0 1.490476 -3.326942 -1.207468 57 1 0 1.116305 -3.227861 -0.313993 58 6 0 0.384221 1.072919 0.154280 59 8 0 -0.229846 0.991670 1.348615 60 8 0 -0.077196 1.879721 -0.637561 61 6 0 0.124688 0.128714 2.464312 62 1 0 -0.711581 0.231387 3.156863 63 1 0 0.232494 -0.900390 2.132585 64 1 0 1.043487 0.484366 2.929491 65 6 0 6.908573 -0.253294 0.727299 66 6 0 6.788621 1.591720 2.229152 67 6 0 5.480146 1.081247 2.847436 68 6 0 5.383566 -0.449825 2.710149 69 6 0 5.595622 -0.855150 1.233505 70 1 0 7.725703 -0.702894 1.308248 71 1 0 4.656915 1.527609 2.279002 72 1 0 6.168003 -0.913417 3.318288 73 1 0 5.655959 -1.948095 1.153014 74 1 0 6.786156 2.684857 2.173094 75 8 0 6.941154 1.167222 0.885971 76 8 0 7.824924 1.121923 3.066489 77 1 0 8.651989 1.563437 2.812781 78 8 0 5.335701 1.530948 4.176811 79 1 0 6.166299 1.316034 4.636225 80 8 0 4.155719 -0.959160 3.207372 81 1 0 3.454484 -0.341014 2.944011 82 6 0 7.207354 -0.517760 -0.750251 83 8 0 8.440945 -0.113418 -1.047567 84 8 0 6.444330 -1.015871 -1.558820 85 6 0 8.842535 -0.257974 -2.427395 86 1 0 8.184535 0.326659 -3.074261 87 1 0 9.862740 0.120649 -2.471340 88 1 0 8.804829 -1.308602 -2.723625 89 6 0 -2.610987 1.467760 -5.563532 90 1 0 -2.217478 1.171454 -6.534106 91 1 0 -3.647707 1.799120 -5.646955 92 1 0 -1.999983 2.258367 -5.122765 93 19 0 -2.700514 1.743014 -0.093562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0917661 0.0264453 0.0234226 Leave Link 202 at Thu Oct 23 07:44:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8927.8725004848 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:44:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.50D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 776 777 777 782 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:44:13 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:44:13 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.004961 -0.018442 0.003346 Rot= 1.000000 -0.000128 0.000574 -0.000359 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83131385039 Leave Link 401 at Thu Oct 23 07:44:31 2014, MaxMem= 1048576000 cpu: 146.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02772770252 DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02772770252 IErMin= 1 ErrMin= 3.28D-03 ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-02 BMatP= 1.81D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-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=2.49D-04 MaxDP=1.63D-02 OVMax= 1.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.49D-04 CP: 1.00D+00 E= -3496.05932887105 Delta-E= -0.031601168537 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05932887105 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 1.81D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: -0.482D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=6.47D-03 DE=-3.16D-02 OVMax= 8.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 1.06D+00 E= -3496.05903583650 Delta-E= 0.000293034556 Rises=F Damp=F DIIS: error= 7.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05932887105 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 7.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 4.18D-04 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.483D-01 0.677D+00 0.371D+00 Coeff-En: 0.000D+00 0.632D+00 0.368D+00 Coeff: -0.127D-01 0.644D+00 0.369D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=5.05D-03 DE= 2.93D-04 OVMax= 7.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.08D+00 3.97D-01 E= -3496.05979551206 Delta-E= -0.000759675566 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.05979551206 IErMin= 4 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.187D-01 0.216D+00 0.213D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.216D+00 0.213D+00 0.590D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.29D-03 DE=-7.60D-04 OVMax= 2.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 1.00D+00 1.08D+00 4.52D-01 6.93D-01 E= -3496.05982915270 Delta-E= -0.000033640637 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.05982915270 IErMin= 5 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 5.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.528D-01 0.879D-01 0.368D+00 0.497D+00 Coeff: -0.565D-02 0.528D-01 0.879D-01 0.368D+00 0.497D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=2.56D-04 DE=-3.36D-05 OVMax= 3.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 4.67D-01 7.73D-01 6.37D-01 E= -3496.05983494547 Delta-E= -0.000005792765 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.05983494547 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-03 0.115D-02 0.193D-01 0.114D+00 0.230D+00 0.637D+00 Coeff: -0.701D-03 0.115D-02 0.193D-01 0.114D+00 0.230D+00 0.637D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=7.41D-05 DE=-5.79D-06 OVMax= 7.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.08D+00 4.69D-01 7.87D-01 6.74D-01 CP: 7.04D-01 E= -3496.05983516983 Delta-E= -0.000000224361 Rises=F Damp=F DIIS: error= 4.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.05983516983 IErMin= 7 ErrMin= 4.12D-06 ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.677D-02-0.916D-03 0.148D-01 0.625D-01 0.347D+00 Coeff-Com: 0.583D+00 Coeff: 0.357D-03-0.677D-02-0.916D-03 0.148D-01 0.625D-01 0.347D+00 Coeff: 0.583D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.63D-05 DE=-2.24D-07 OVMax= 4.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.08D+00 4.69D-01 7.88D-01 6.83D-01 CP: 7.84D-01 6.63D-01 E= -3496.05983521368 Delta-E= -0.000000043850 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.05983521368 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.395D-02-0.180D-02 0.720D-03 0.201D-01 0.155D+00 Coeff-Com: 0.338D+00 0.493D+00 Coeff: 0.248D-03-0.395D-02-0.180D-02 0.720D-03 0.201D-01 0.155D+00 Coeff: 0.338D+00 0.493D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.45D-05 DE=-4.39D-08 OVMax= 2.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.25D-08 CP: 1.00D+00 1.08D+00 4.69D-01 7.88D-01 6.85D-01 CP: 7.94D-01 7.01D-01 6.84D-01 E= -3496.05983521868 Delta-E= -0.000000005004 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.05983521868 IErMin= 9 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 6.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-04-0.111D-02-0.936D-03-0.259D-02-0.241D-04 0.269D-01 Coeff-Com: 0.973D-01 0.324D+00 0.556D+00 Coeff: 0.838D-04-0.111D-02-0.936D-03-0.259D-02-0.241D-04 0.269D-01 Coeff: 0.973D-01 0.324D+00 0.556D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=8.13D-06 DE=-5.00D-09 OVMax= 1.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.08D+00 4.69D-01 7.89D-01 6.86D-01 CP: 7.96D-01 7.18D-01 7.65D-01 7.10D-01 E= -3496.05983521922 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.05983521922 IErMin=10 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.897D-04-0.276D-03-0.152D-02-0.256D-02-0.495D-02 Coeff-Com: 0.107D-01 0.118D+00 0.314D+00 0.567D+00 Coeff: 0.142D-04-0.897D-04-0.276D-03-0.152D-02-0.256D-02-0.495D-02 Coeff: 0.107D-01 0.118D+00 0.314D+00 0.567D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=2.37D-06 DE=-5.42D-10 OVMax= 3.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.08D+00 4.69D-01 7.89D-01 6.86D-01 CP: 7.96D-01 7.23D-01 7.88D-01 7.61D-01 7.08D-01 E= -3496.05983521932 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.05983521932 IErMin=11 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-05 0.916D-04-0.405D-04-0.559D-03-0.149D-02-0.641D-02 Coeff-Com: -0.651D-02 0.262D-01 0.111D+00 0.339D+00 0.539D+00 Coeff: -0.231D-05 0.916D-04-0.405D-04-0.559D-03-0.149D-02-0.641D-02 Coeff: -0.651D-02 0.262D-01 0.111D+00 0.339D+00 0.539D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=7.83D-07 DE=-1.00D-10 OVMax= 1.50D-06 SCF Done: E(RB3LYP) = -3496.05983522 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470047621746D+03 PE=-2.602699283301D+04 EE= 1.013301287556D+04 Leave Link 502 at Thu Oct 23 07:49:21 2014, MaxMem= 1048576000 cpu: 2304.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:49:21 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:49:21 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 07:50:38 2014, MaxMem= 1048576000 cpu: 608.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.62860513D+00 7.33310093D-01-1.81300243D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294383 -0.000262995 -0.000238850 2 6 0.000829788 -0.000143015 0.000320357 3 6 0.001089142 0.000188464 -0.000784891 4 6 -0.000846462 -0.000881679 0.000572595 5 6 0.000106979 -0.000489467 -0.000075786 6 1 -0.000493858 -0.000168777 -0.000113174 7 1 0.000038701 0.000559614 -0.000190418 8 1 -0.000189934 0.000378185 0.000037921 9 1 -0.000261277 -0.000686636 0.000170873 10 8 -0.000105464 0.001607625 -0.001269190 11 8 -0.003927585 -0.001756752 0.001453244 12 8 -0.000575665 -0.000679321 -0.001263097 13 1 -0.000145584 0.000312389 0.002071158 14 8 0.001251885 -0.000034643 0.000058141 15 1 -0.000492028 0.000449377 -0.000125139 16 6 -0.000495015 0.001898637 -0.000140566 17 8 -0.000906265 -0.001863484 0.001492134 18 8 0.000463387 0.000455299 -0.000119730 19 6 -0.000570852 -0.000275453 0.000165646 20 1 -0.000004520 -0.000266517 0.000020916 21 1 0.000057974 -0.000029893 0.000114953 22 1 0.000684000 -0.000016954 0.000014179 23 6 0.003785238 0.005505306 0.005431374 24 6 0.001960231 0.001883750 0.000241311 25 6 0.001418237 -0.001156345 -0.000468909 26 6 -0.000779637 0.000433620 0.001361936 27 6 0.000242147 -0.000027991 -0.000005531 28 1 0.000499549 -0.000714620 -0.001067651 29 1 -0.000109677 0.000178804 0.000634895 30 1 0.000464941 -0.000006734 -0.000641964 31 1 -0.000134736 -0.000343160 0.000006840 32 1 -0.001255647 -0.000234316 0.000413679 33 8 0.000031672 -0.003902467 -0.001254950 34 8 -0.001791537 -0.000879382 -0.000717012 35 8 0.000155985 0.000551573 0.000164428 36 1 -0.000987890 0.001257108 -0.001281314 37 8 0.000044021 0.000086497 -0.000480303 38 1 -0.000072629 0.000410085 -0.000058265 39 6 -0.002122741 -0.002279081 -0.003513049 40 8 0.000141435 0.000614600 0.000073138 41 8 0.001128065 -0.000047818 0.000968735 42 6 -0.000396984 -0.000548449 -0.000464386 43 6 0.000978171 0.002699814 0.000513660 44 6 -0.000590524 -0.000507703 -0.000458761 45 6 -0.001391265 -0.000446046 0.000562702 46 6 0.000382819 -0.000487012 0.000778650 47 1 0.000275109 0.000890669 -0.000347858 48 1 0.000103147 -0.000220497 0.000055551 49 1 -0.000083949 0.000208374 -0.000519360 50 1 -0.000119365 0.000308979 -0.000926536 51 1 0.000305969 -0.000487179 0.000545870 52 8 -0.001610247 -0.000223852 0.001460892 53 8 -0.000856570 -0.001586217 0.000033752 54 8 -0.000491510 0.000533938 -0.000652049 55 1 -0.001156984 -0.000639836 0.000117458 56 8 -0.001300940 0.000743234 0.001439648 57 1 0.001196832 0.000411685 -0.000178371 58 6 0.002061003 0.000371213 0.001822457 59 8 0.000548012 -0.000458739 0.000049916 60 8 0.001641900 -0.000648390 -0.000883133 61 6 -0.000039548 -0.000246083 -0.001236592 62 1 0.000178673 -0.000098218 0.000027720 63 1 0.000367431 -0.000763668 -0.000432329 64 1 0.000310020 0.000333723 0.000051005 65 6 0.000633386 -0.000925077 0.001076984 66 6 0.000433325 -0.000479277 0.000117448 67 6 -0.000348537 -0.000031809 0.000556177 68 6 -0.001259917 -0.000222979 0.000014538 69 6 0.000619665 0.001131754 0.000597647 70 1 0.000495994 0.000042760 0.000273675 71 1 -0.000400261 0.000044168 -0.000191325 72 1 0.000331011 -0.000348027 -0.000040142 73 1 -0.000491352 -0.000432418 0.000247415 74 1 0.000202970 0.000280173 0.000032218 75 8 -0.000134728 -0.000078806 -0.000296198 76 8 0.000409484 0.000398590 -0.000690998 77 1 -0.000278181 -0.000088683 0.000294550 78 8 0.000429367 0.000413584 -0.000072180 79 1 -0.000485175 -0.000324935 -0.000169858 80 8 0.000475453 0.000258169 -0.000465646 81 1 0.000242997 -0.000589872 -0.000856124 82 6 -0.000805800 0.003795509 -0.000498733 83 8 0.000328684 -0.001305922 -0.000089976 84 8 0.001980000 -0.001268442 0.000090785 85 6 0.000347049 -0.000038056 -0.000432734 86 1 -0.000090290 -0.000009211 0.000094857 87 1 0.000011374 0.000008636 0.000138747 88 1 -0.000016388 0.000017559 0.000002936 89 6 -0.000293422 0.000567262 -0.000784709 90 1 -0.000050849 -0.000239729 0.000036931 91 1 -0.000044568 0.000077178 0.000100432 92 1 -0.000302577 0.000087252 0.000115795 93 19 -0.000668675 0.000497476 -0.002541083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505306 RMS 0.001013573 Leave Link 716 at Thu Oct 23 07:50:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008336126 RMS 0.001235896 Search for a local minimum. Step number 20 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12359D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.37D-03 DEPred=-1.77D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.2000D+00 1.1384D+00 Trust test= 7.75D-01 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00330 0.00336 0.00437 0.00485 Eigenvalues --- 0.00503 0.00557 0.00638 0.00673 0.00791 Eigenvalues --- 0.00838 0.00975 0.01001 0.01174 0.01205 Eigenvalues --- 0.01240 0.01299 0.01328 0.01393 0.01468 Eigenvalues --- 0.01494 0.01505 0.01514 0.01529 0.01555 Eigenvalues --- 0.01584 0.01593 0.01597 0.01618 0.01634 Eigenvalues --- 0.01663 0.01679 0.01690 0.01714 0.01756 Eigenvalues --- 0.01960 0.01996 0.02150 0.02246 0.02265 Eigenvalues --- 0.02381 0.02409 0.02704 0.02930 0.02966 Eigenvalues --- 0.02976 0.03143 0.03232 0.03365 0.03616 Eigenvalues --- 0.03635 0.04005 0.04112 0.04145 0.04296 Eigenvalues --- 0.04352 0.04419 0.04496 0.04539 0.04587 Eigenvalues --- 0.04662 0.04717 0.04804 0.04817 0.04855 Eigenvalues --- 0.04897 0.04967 0.05027 0.05059 0.05248 Eigenvalues --- 0.05300 0.05343 0.05453 0.05467 0.05609 Eigenvalues --- 0.05829 0.05846 0.06059 0.06134 0.06251 Eigenvalues --- 0.06274 0.06359 0.06439 0.06539 0.06566 Eigenvalues --- 0.06751 0.06769 0.06858 0.06912 0.07003 Eigenvalues --- 0.07069 0.07143 0.07214 0.07286 0.07403 Eigenvalues --- 0.07416 0.07573 0.07665 0.07759 0.07895 Eigenvalues --- 0.07934 0.08463 0.08472 0.08893 0.09140 Eigenvalues --- 0.09217 0.09535 0.09851 0.10347 0.10357 Eigenvalues --- 0.10380 0.10517 0.10651 0.10791 0.10813 Eigenvalues --- 0.10958 0.11021 0.11413 0.11591 0.12114 Eigenvalues --- 0.12484 0.12931 0.13241 0.13373 0.13694 Eigenvalues --- 0.14312 0.14752 0.14835 0.15025 0.15564 Eigenvalues --- 0.15843 0.15891 0.15978 0.15984 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16010 0.16036 Eigenvalues --- 0.16044 0.16252 0.16494 0.16793 0.17067 Eigenvalues --- 0.17160 0.17436 0.17684 0.18014 0.18411 Eigenvalues --- 0.18841 0.19246 0.19574 0.19861 0.20187 Eigenvalues --- 0.20540 0.20763 0.20994 0.22034 0.23104 Eigenvalues --- 0.23489 0.24354 0.24625 0.24766 0.24849 Eigenvalues --- 0.24977 0.24997 0.25018 0.25131 0.25235 Eigenvalues --- 0.25366 0.25462 0.25635 0.25869 0.26260 Eigenvalues --- 0.26391 0.26576 0.26742 0.26888 0.26990 Eigenvalues --- 0.27513 0.28003 0.28776 0.28865 0.29133 Eigenvalues --- 0.29581 0.29737 0.30244 0.31054 0.31456 Eigenvalues --- 0.31468 0.31493 0.31553 0.31588 0.31625 Eigenvalues --- 0.31728 0.31736 0.31808 0.31826 0.31892 Eigenvalues --- 0.31912 0.31930 0.31983 0.32017 0.32037 Eigenvalues --- 0.32112 0.33409 0.33734 0.34018 0.34073 Eigenvalues --- 0.34144 0.34172 0.34218 0.34223 0.34227 Eigenvalues --- 0.34239 0.34271 0.34374 0.34395 0.34463 Eigenvalues --- 0.34988 0.36953 0.39123 0.39423 0.39792 Eigenvalues --- 0.39963 0.40361 0.40893 0.41175 0.41351 Eigenvalues --- 0.41968 0.42333 0.42505 0.42720 0.43191 Eigenvalues --- 0.43443 0.43919 0.44110 0.44433 0.44497 Eigenvalues --- 0.44916 0.45099 0.45174 0.45619 0.45763 Eigenvalues --- 0.46596 0.48097 0.49354 0.51483 0.53636 Eigenvalues --- 0.53851 0.54571 0.55730 0.56372 0.56705 Eigenvalues --- 0.56828 0.57502 0.57665 0.57753 0.57984 Eigenvalues --- 0.58102 0.58349 0.58922 0.87020 0.94809 Eigenvalues --- 0.96928 0.96999 1.01094 RFO step: Lambda=-4.70141385D-03 EMin= 1.16961600D-03 Quartic linear search produced a step of -0.10196. Iteration 1 RMS(Cart)= 0.12362560 RMS(Int)= 0.00230194 Iteration 2 RMS(Cart)= 0.00597495 RMS(Int)= 0.00013946 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00013929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013929 ITry= 1 IFail=0 DXMaxC= 8.21D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53144 0.00022 0.00004 -0.00030 -0.00024 2.53121 R2 2.59534 -0.00014 0.00004 -0.00097 -0.00075 2.59459 R3 2.85974 -0.00008 -0.00012 -0.00002 -0.00006 2.85968 R4 2.89125 -0.00021 -0.00025 0.00421 0.00392 2.89517 R5 2.06053 0.00075 -0.00010 0.00341 0.00331 2.06385 R6 2.72066 -0.00055 -0.00026 0.00236 0.00239 2.72305 R7 2.66492 -0.00150 0.00001 0.00021 0.00021 2.66513 R8 2.90582 -0.00017 -0.00016 0.00205 0.00184 2.90765 R9 2.07174 0.00036 -0.00012 0.00200 0.00188 2.07362 R10 2.69933 -0.00084 0.00019 -0.00345 -0.00326 2.69607 R11 2.84288 -0.00023 -0.00010 0.00202 0.00188 2.84476 R12 2.06897 0.00048 -0.00013 0.00222 0.00209 2.07106 R13 2.70463 -0.00080 0.00005 -0.00205 -0.00200 2.70262 R14 2.04790 0.00034 -0.00006 0.00137 0.00131 2.04921 R15 5.51314 0.00057 0.00522 -0.01298 -0.00776 5.50538 R16 2.69708 -0.00103 0.00025 -0.00460 -0.00415 2.69293 R17 5.31265 0.00039 0.00173 0.02481 0.02665 5.33930 R18 1.84811 -0.00192 0.00019 -0.00529 -0.00510 1.84302 R19 1.83273 -0.00037 0.00006 -0.00071 -0.00065 1.83208 R20 2.56782 -0.00238 0.00019 -0.00380 -0.00357 2.56425 R21 2.27760 -0.00018 0.00006 0.00015 0.00021 2.27781 R22 2.72366 -0.00035 0.00018 -0.00247 -0.00228 2.72138 R23 7.05188 0.00137 -0.00743 0.09199 0.08443 7.13631 R24 2.06741 -0.00005 -0.00001 0.00010 0.00009 2.06749 R25 2.06143 0.00002 0.00001 0.00015 0.00015 2.06158 R26 2.06588 0.00004 0.00001 0.00035 0.00038 2.06626 R27 6.71412 0.00007 -0.00564 0.06001 0.05436 6.76848 R28 2.89922 0.00143 -0.00022 0.01229 0.01206 2.91128 R29 2.06046 0.00135 -0.00004 0.00447 0.00444 2.06489 R30 2.73166 -0.00112 -0.00013 -0.00167 -0.00182 2.72984 R31 2.89522 0.00063 -0.00002 -0.00098 -0.00100 2.89422 R32 2.89396 -0.00094 0.00002 -0.00001 0.00007 2.89403 R33 2.06879 0.00087 -0.00014 0.00290 0.00276 2.07155 R34 2.69395 0.00082 0.00026 -0.00210 -0.00184 2.69211 R35 2.68574 0.00121 0.00047 -0.00819 -0.00772 2.67802 R36 2.94481 -0.00053 -0.00010 0.00022 0.00011 2.94491 R37 2.07995 0.00041 -0.00005 0.00105 0.00100 2.08095 R38 2.67035 -0.00026 0.00016 -0.00369 -0.00353 2.66682 R39 2.92851 -0.00150 0.00011 -0.01031 -0.01026 2.91825 R40 2.07580 0.00043 -0.00010 0.00172 0.00162 2.07742 R41 2.67724 -0.00050 0.00009 -0.00166 -0.00158 2.67566 R42 2.07196 0.00013 -0.00004 0.00006 0.00002 2.07198 R43 5.73950 0.00128 0.00677 -0.02042 -0.01390 5.72559 R44 2.71794 0.00121 0.00016 -0.00188 -0.00172 2.71623 R45 1.85974 -0.00143 0.00013 -0.00427 -0.00414 1.85560 R46 1.83423 -0.00042 0.00006 -0.00104 -0.00098 1.83325 R47 2.50404 0.00016 -0.00027 0.00471 0.00445 2.50849 R48 2.30985 -0.00014 -0.00004 0.00039 0.00035 2.31020 R49 2.73827 0.00073 -0.00002 0.00162 0.00160 2.73987 R50 2.92036 0.00173 -0.00016 0.00422 0.00405 2.92441 R51 2.06469 0.00086 -0.00007 0.00236 0.00229 2.06698 R52 2.68379 0.00021 -0.00020 0.00420 0.00401 2.68780 R53 2.89559 -0.00481 -0.00025 -0.00667 -0.00691 2.88867 R54 2.92424 0.00087 -0.00038 0.00530 0.00494 2.92918 R55 2.06269 0.00074 -0.00005 0.00226 0.00221 2.06490 R56 2.70371 0.00022 -0.00013 0.00260 0.00253 2.70623 R57 2.66799 0.00062 0.00030 -0.00380 -0.00350 2.66448 R58 2.90711 -0.00037 0.00013 -0.00366 -0.00356 2.90355 R59 2.07517 0.00023 -0.00011 0.00148 0.00138 2.07654 R60 2.66781 -0.00022 0.00001 0.00020 0.00021 2.66802 R61 2.96379 -0.00127 -0.00022 -0.00017 -0.00044 2.96335 R62 2.06181 0.00051 -0.00014 0.00255 0.00241 2.06422 R63 2.69949 -0.00064 0.00009 -0.00350 -0.00341 2.69608 R64 2.05111 0.00092 -0.00013 0.00436 0.00423 2.05534 R65 2.70113 0.00170 -0.00005 0.00335 0.00330 2.70443 R66 1.84955 -0.00120 0.00008 -0.00237 -0.00230 1.84725 R67 1.84005 -0.00058 0.00013 -0.00280 -0.00267 1.83738 R68 2.54245 -0.00192 -0.00002 -0.00016 -0.00018 2.54227 R69 2.30736 -0.00048 0.00008 -0.00123 -0.00115 2.30621 R70 2.74835 -0.00057 0.00040 -0.00620 -0.00580 2.74254 R71 2.06103 -0.00013 0.00002 -0.00039 -0.00037 2.06065 R72 2.05339 0.00089 -0.00005 0.00286 0.00281 2.05620 R73 2.05891 0.00039 0.00003 0.00055 0.00057 2.05948 R74 2.89216 0.00266 0.00008 0.00231 0.00238 2.89454 R75 2.07642 0.00049 -0.00006 0.00144 0.00138 2.07779 R76 2.70178 0.00009 0.00000 -0.00116 -0.00116 2.70062 R77 2.89219 0.00083 -0.00006 0.00211 0.00204 2.89423 R78 2.89995 0.00048 -0.00023 0.00416 0.00393 2.90389 R79 2.06845 0.00028 -0.00006 0.00106 0.00100 2.06945 R80 2.67755 -0.00018 0.00004 0.00065 0.00070 2.67825 R81 2.66965 -0.00025 0.00006 -0.00196 -0.00190 2.66775 R82 2.91064 0.00000 -0.00006 0.00149 0.00143 2.91208 R83 2.07015 0.00042 -0.00004 0.00070 0.00066 2.07081 R84 2.66601 -0.00020 0.00004 -0.00026 -0.00023 2.66578 R85 2.92128 -0.00138 -0.00001 -0.00337 -0.00338 2.91790 R86 2.07017 0.00036 -0.00007 0.00163 0.00156 2.07173 R87 2.68199 -0.00097 0.00018 -0.00307 -0.00289 2.67910 R88 2.07410 0.00038 -0.00004 0.00102 0.00097 2.07507 R89 1.83541 -0.00035 0.00006 -0.00120 -0.00114 1.83427 R90 1.83910 -0.00042 0.00008 -0.00117 -0.00108 1.83802 R91 1.83527 -0.00032 0.00004 -0.00062 -0.00057 1.83469 R92 2.51670 0.00020 -0.00012 0.00226 0.00214 2.51884 R93 2.30214 -0.00078 0.00000 -0.00055 -0.00055 2.30159 R94 2.72939 0.00027 0.00010 -0.00117 -0.00106 2.72833 R95 2.06421 -0.00001 -0.00001 0.00015 0.00014 2.06435 R96 2.05807 0.00001 -0.00001 0.00019 0.00018 2.05825 R97 2.06404 -0.00001 -0.00002 0.00022 0.00021 2.06425 R98 2.05682 0.00002 -0.00003 0.00033 0.00030 2.05712 R99 2.06279 0.00006 0.00000 0.00008 0.00008 2.06287 R100 2.06375 -0.00006 -0.00002 0.00014 0.00012 2.06387 A1 2.17338 0.00014 0.00009 -0.00162 -0.00152 2.17186 A2 2.24680 -0.00027 -0.00011 0.00382 0.00350 2.25030 A3 1.86205 0.00014 0.00000 -0.00163 -0.00152 1.86053 A4 1.96442 -0.00018 0.00027 -0.00300 -0.00272 1.96170 A5 1.93033 -0.00001 -0.00039 0.00015 -0.00008 1.93025 A6 1.94100 0.00006 -0.00005 0.00461 0.00454 1.94555 A7 1.90500 0.00042 0.00010 -0.00099 -0.00100 1.90400 A8 1.95875 0.00005 -0.00023 0.00050 0.00026 1.95901 A9 1.75309 -0.00035 0.00029 -0.00110 -0.00086 1.75223 A10 1.90909 0.00018 0.00009 -0.00273 -0.00266 1.90643 A11 1.89996 -0.00008 -0.00020 0.00629 0.00610 1.90606 A12 1.91843 0.00017 -0.00062 0.00875 0.00807 1.92650 A13 1.89146 -0.00008 0.00034 -0.00368 -0.00335 1.88811 A14 1.90552 -0.00059 -0.00001 -0.01056 -0.01051 1.89500 A15 1.93901 0.00040 0.00041 0.00171 0.00203 1.94104 A16 1.90025 -0.00021 -0.00078 0.00429 0.00353 1.90378 A17 1.88028 -0.00009 -0.00002 -0.00520 -0.00522 1.87506 A18 1.90089 -0.00004 0.00086 -0.00506 -0.00421 1.89669 A19 1.91073 0.00006 -0.00001 -0.00061 -0.00059 1.91014 A20 1.99335 0.00013 0.00016 0.00076 0.00089 1.99424 A21 1.87517 0.00014 -0.00020 0.00535 0.00514 1.88031 A22 2.09564 -0.00007 -0.00034 0.00154 0.00127 2.09691 A23 2.09505 0.00017 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-0.00069 -0.00022 -0.00137 -0.00158 -3.11293 D286 -1.03484 -0.00009 -0.00018 -0.00245 -0.00263 -1.03747 D287 1.00726 0.00058 -0.00009 0.00347 0.00338 1.01064 D288 -0.88224 -0.00002 0.00043 -0.01941 -0.01898 -0.90122 D289 1.29803 -0.00043 0.00051 -0.02044 -0.01994 1.27809 D290 -2.91400 -0.00029 0.00047 -0.01925 -0.01878 -2.93278 D291 -1.14900 -0.00164 0.00008 0.00487 0.00496 -1.14404 D292 0.93635 0.00086 0.00036 0.00684 0.00720 0.94355 D293 3.01535 0.00062 0.00019 0.01362 0.01380 3.02915 D294 3.05430 -0.00177 0.00004 0.00565 0.00570 3.06001 D295 -1.14353 0.00074 0.00032 0.00762 0.00795 -1.13558 D296 0.93547 0.00050 0.00015 0.01440 0.01454 0.95001 D297 1.02842 -0.00139 -0.00020 0.00526 0.00507 1.03349 D298 3.11377 0.00112 0.00008 0.00722 0.00731 3.12108 D299 -1.09041 0.00087 -0.00009 0.01400 0.01391 -1.07651 D300 0.69475 0.00047 -0.00112 0.02871 0.02758 0.72233 D301 -1.45670 0.00054 -0.00097 0.03232 0.03136 -1.42534 D302 2.76986 0.00074 -0.00112 0.03324 0.03214 2.80199 D303 -3.10342 -0.00084 -0.00258 -0.00580 -0.00837 -3.11179 D304 0.03112 0.00081 0.00257 0.00505 0.00762 0.03874 D305 1.05582 -0.00002 0.00000 -0.00163 -0.00163 1.05419 D306 3.14093 -0.00001 -0.00001 -0.00081 -0.00081 3.14012 D307 -1.05464 0.00000 0.00002 -0.00038 -0.00036 -1.05500 Item Value Threshold Converged? Maximum Force 0.008336 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.820518 0.001800 NO RMS Displacement 0.123578 0.001200 NO Predicted change in Energy=-2.873998D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:50:38 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.597799 0.889033 1.823609 2 6 0 -5.347365 -0.405234 -0.215890 3 6 0 -6.300135 0.630271 -0.821822 4 6 0 -7.434134 0.920973 0.176690 5 6 0 -6.835245 1.292286 1.506966 6 1 0 -6.746127 0.219026 -1.736189 7 1 0 -8.007058 1.769196 -0.214967 8 1 0 -7.389612 1.929092 2.187461 9 1 0 -5.826514 -1.375520 -0.068475 10 8 0 -4.828137 0.060420 1.045054 11 8 0 -4.154004 -0.506779 -0.960608 12 8 0 -5.606102 1.847927 -1.088461 13 1 0 -5.106690 1.746770 -1.920043 14 8 0 -8.306938 -0.211131 0.220608 15 1 0 -8.232095 -0.627754 1.092814 16 6 0 -4.756427 1.256711 3.026484 17 8 0 -4.436180 2.560502 3.223628 18 8 0 -4.255718 0.407941 3.720594 19 6 0 -5.130092 3.683123 2.647374 20 1 0 -6.028405 3.905927 3.230795 21 1 0 -4.436612 4.521110 2.731124 22 1 0 -5.404647 3.516820 1.602134 23 6 0 -2.703404 -0.864280 -2.724370 24 6 0 -1.509346 -1.481773 -0.693443 25 6 0 -1.986625 -2.881914 -1.089884 26 6 0 -3.495512 -2.849451 -1.478160 27 6 0 -3.923567 -1.458840 -1.995601 28 1 0 -2.291818 -1.586493 -3.433585 29 1 0 -1.878748 -3.522850 -0.200959 30 1 0 -3.607311 -3.552605 -2.315768 31 1 0 -4.801107 -1.548928 -2.646753 32 1 0 -2.061264 -1.165886 0.199470 33 8 0 -1.709885 -0.526892 -1.731462 34 8 0 -0.144034 -1.499282 -0.314074 35 8 0 -1.258085 -3.376909 -2.192498 36 1 0 -0.321658 -3.479028 -1.915227 37 8 0 -4.357142 -3.164240 -0.399612 38 1 0 -4.266924 -4.107713 -0.192625 39 6 0 -3.018778 0.447335 -3.449540 40 8 0 -2.645404 0.415209 -4.722977 41 8 0 -3.600733 1.385394 -2.924283 42 6 0 1.591709 0.135780 -0.243046 43 6 0 3.473256 -1.247339 0.284346 44 6 0 3.325427 -1.683542 -1.195703 45 6 0 1.880337 -2.036145 -1.580668 46 6 0 0.881936 -0.913049 -1.132446 47 1 0 2.246790 0.753257 -0.864320 48 1 0 3.948627 -2.576801 -1.341314 49 1 0 1.870494 -2.109196 -2.670516 50 1 0 0.436463 -0.420685 -1.993890 51 1 0 3.560177 -2.110938 0.948149 52 8 0 2.331176 -0.533443 0.771021 53 8 0 4.606115 -0.416208 0.402269 54 8 0 3.701195 -0.647467 -2.078130 55 1 0 4.657643 -0.508348 -1.931823 56 8 0 1.478286 -3.317532 -1.099119 57 1 0 1.153041 -3.194579 -0.191118 58 6 0 0.505709 1.065122 0.298811 59 8 0 -0.090711 0.926345 1.496679 60 8 0 0.028200 1.889308 -0.464118 61 6 0 0.295271 -0.004501 2.541087 62 1 0 -0.519647 0.045983 3.263888 63 1 0 0.398041 -1.010922 2.140457 64 1 0 1.225847 0.323675 3.003754 65 6 0 6.997735 -0.284921 0.724819 66 6 0 6.830240 1.629349 2.130738 67 6 0 5.514137 1.133917 2.750237 68 6 0 5.437536 -0.403807 2.685179 69 6 0 5.677880 -0.872459 1.233697 70 1 0 7.805592 -0.695774 1.347326 71 1 0 4.696854 1.541795 2.144831 72 1 0 6.218644 -0.828887 3.326329 73 1 0 5.738246 -1.968497 1.204780 74 1 0 6.815862 2.718955 2.022094 75 8 0 7.013453 1.141390 0.812795 76 8 0 7.855461 1.214529 3.008108 77 1 0 8.680316 1.658487 2.753778 78 8 0 5.341651 1.647651 4.052666 79 1 0 6.159085 1.449692 4.541173 80 8 0 4.208427 -0.908303 3.179846 81 1 0 3.501846 -0.328518 2.852435 82 6 0 7.338242 -0.621075 -0.730081 83 8 0 8.581224 -0.231388 -1.012548 84 8 0 6.604337 -1.172317 -1.530652 85 6 0 9.026318 -0.451987 -2.368166 86 1 0 8.387949 0.092509 -3.067711 87 1 0 10.047004 -0.073326 -2.401725 88 1 0 8.998983 -1.517812 -2.605867 89 6 0 -2.953613 1.582258 -5.526187 90 1 0 -2.594419 1.344105 -6.525824 91 1 0 -4.030025 1.763811 -5.530325 92 1 0 -2.434183 2.453052 -5.120344 93 19 0 -2.754137 1.778556 -0.065792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0933059 0.0257470 0.0229360 Leave Link 202 at Thu Oct 23 07:50:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8891.5744115471 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:50:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.43D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 752 762 775 781 786 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:50:41 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:50:41 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.002290 0.007737 0.007923 Rot= 1.000000 -0.000157 0.000460 0.000483 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83187751772 Leave Link 401 at Thu Oct 23 07:50:59 2014, MaxMem= 1048576000 cpu: 144.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.00953240962 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.00953240962 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-02 BMatP= 2.73D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.882 Goal= None Shift= 0.000 GapD= 0.882 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.23D-04 MaxDP=2.46D-02 OVMax= 3.31D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -3496.05912777316 Delta-E= -0.049595363540 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05912777316 IErMin= 2 ErrMin= 5.71D-04 ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 2.73D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: -0.328D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.326D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=8.90D-03 DE=-4.96D-02 OVMax= 9.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.47D-05 CP: 9.99D-01 1.05D+00 E= -3496.05845373334 Delta-E= 0.000674039822 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05912777316 IErMin= 2 ErrMin= 5.71D-04 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 8.56D-04 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: -0.475D-01 0.667D+00 0.380D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.113D-01 0.647D+00 0.364D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=7.08D-03 DE= 6.74D-04 OVMax= 7.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 9.99D-01 1.07D+00 4.40D-01 E= -3496.06005354075 Delta-E= -0.001599807410 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06005354075 IErMin= 4 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 8.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.216D-01 0.248D+00 0.197D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.247D+00 0.197D+00 0.578D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.48D-03 DE=-1.60D-03 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.76D-06 CP: 9.99D-01 1.08D+00 4.68D-01 6.90D-01 E= -3496.06009482661 Delta-E= -0.000041285857 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06009482661 IErMin= 5 ErrMin= 9.44D-05 ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 6.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.611D-01 0.701D-01 0.377D+00 0.499D+00 Coeff: -0.670D-02 0.611D-01 0.701D-01 0.377D+00 0.499D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=4.76D-04 DE=-4.13D-05 OVMax= 6.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 9.99D-01 1.08D+00 4.76D-01 7.94D-01 6.65D-01 E= -3496.06010793478 Delta-E= -0.000013108174 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06010793478 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-03 0.150D-02 0.115D-01 0.112D+00 0.224D+00 0.652D+00 Coeff: -0.802D-03 0.150D-02 0.115D-01 0.112D+00 0.224D+00 0.652D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=9.54D-05 DE=-1.31D-05 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 9.99D-01 1.08D+00 4.79D-01 8.09D-01 6.92D-01 CP: 7.75D-01 E= -3496.06010840404 Delta-E= -0.000000469256 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06010840404 IErMin= 7 ErrMin= 5.79D-06 ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.685D-02-0.203D-02 0.166D-01 0.643D-01 0.358D+00 Coeff-Com: 0.569D+00 Coeff: 0.358D-03-0.685D-02-0.203D-02 0.166D-01 0.643D-01 0.358D+00 Coeff: 0.569D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=6.58D-05 DE=-4.69D-07 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 9.99D-01 1.08D+00 4.79D-01 8.11D-01 7.07D-01 CP: 8.34D-01 6.88D-01 E= -3496.06010849573 Delta-E= -0.000000091695 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06010849573 IErMin= 8 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.447D-02-0.231D-02 0.392D-04 0.193D-01 0.163D+00 Coeff-Com: 0.353D+00 0.471D+00 Coeff: 0.295D-03-0.447D-02-0.231D-02 0.392D-04 0.193D-01 0.163D+00 Coeff: 0.353D+00 0.471D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=2.95D-05 DE=-9.17D-08 OVMax= 5.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.99D-01 1.08D+00 4.79D-01 8.12D-01 7.11D-01 CP: 8.47D-01 7.35D-01 7.03D-01 E= -3496.06010850964 Delta-E= -0.000000013903 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06010850964 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.139D-02-0.105D-02-0.368D-02-0.176D-02 0.266D-01 Coeff-Com: 0.102D+00 0.303D+00 0.576D+00 Coeff: 0.113D-03-0.139D-02-0.105D-02-0.368D-02-0.176D-02 0.266D-01 Coeff: 0.102D+00 0.303D+00 0.576D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=1.34D-05 DE=-1.39D-08 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 9.99D-01 1.08D+00 4.79D-01 8.12D-01 7.11D-01 CP: 8.54D-01 7.57D-01 7.81D-01 7.25D-01 E= -3496.06010851201 Delta-E= -0.000000002372 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06010851201 IErMin=10 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.933D-04-0.216D-03-0.192D-02-0.358D-02-0.861D-02 Coeff-Com: 0.466D-02 0.931D-01 0.307D+00 0.610D+00 Coeff: 0.178D-04-0.933D-04-0.216D-03-0.192D-02-0.358D-02-0.861D-02 Coeff: 0.466D-02 0.931D-01 0.307D+00 0.610D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.85D-06 DE=-2.37D-09 OVMax= 4.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 9.99D-01 1.08D+00 4.79D-01 8.13D-01 7.11D-01 CP: 8.54D-01 7.62D-01 8.04D-01 7.96D-01 7.77D-01 E= -3496.06010851216 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06010851216 IErMin=11 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-05 0.116D-03 0.119D-04-0.547D-03-0.159D-02-0.750D-02 Coeff-Com: -0.964D-02 0.128D-01 0.940D-01 0.328D+00 0.584D+00 Coeff: -0.359D-05 0.116D-03 0.119D-04-0.547D-03-0.159D-02-0.750D-02 Coeff: -0.964D-02 0.128D-01 0.940D-01 0.328D+00 0.584D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=6.72D-07 DE=-1.51D-10 OVMax= 9.40D-07 SCF Done: E(RB3LYP) = -3496.06010851 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0075 KE= 3.470001571046D+03 PE=-2.595442353074D+04 EE= 1.009678743964D+04 Leave Link 502 at Thu Oct 23 07:55:47 2014, MaxMem= 1048576000 cpu: 2286.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 07:55:47 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 07:55:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 07:57:03 2014, MaxMem= 1048576000 cpu: 600.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.76278947D+00 7.72726628D-01-1.95569538D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642374 -0.000076110 -0.000967576 2 6 0.000027211 -0.001052596 -0.000501098 3 6 0.001411655 0.001625427 -0.000616033 4 6 -0.000320510 -0.000492777 0.000087330 5 6 -0.000367396 -0.000256573 0.000060244 6 1 0.000201171 -0.000512271 0.000349840 7 1 0.000093522 0.000053154 0.000233434 8 1 -0.000029133 -0.000027196 -0.000112126 9 1 0.000224463 0.000403656 0.000011815 10 8 0.000301666 0.000898982 -0.002244489 11 8 -0.001753365 -0.001358495 0.004787317 12 8 -0.001639110 0.000848489 0.003174112 13 1 -0.000736338 -0.001786366 0.000985293 14 8 0.000401659 -0.000475149 -0.000031716 15 1 -0.000167640 0.000706248 0.000145446 16 6 -0.002070179 0.000953932 0.001735727 17 8 -0.000411260 -0.001314934 0.001008662 18 8 0.000704587 0.000490277 -0.000762495 19 6 -0.000509923 0.000214637 -0.000036832 20 1 -0.000041442 -0.000270588 -0.000098970 21 1 -0.000093761 0.000054434 0.000085367 22 1 0.000464052 -0.000490510 -0.000002953 23 6 0.005374923 0.001028436 -0.001234032 24 6 -0.000013847 -0.001380641 -0.001043120 25 6 -0.002289176 0.000103135 0.000170225 26 6 0.000350570 -0.000174528 0.000202535 27 6 0.000824919 0.003317021 0.000278860 28 1 -0.000008336 -0.000065488 0.000061256 29 1 0.000206639 -0.000589167 -0.000268116 30 1 -0.000092300 -0.000696130 0.000553336 31 1 0.000458560 0.000137142 -0.000845071 32 1 0.000122761 0.000730636 0.000133788 33 8 -0.003397667 -0.000106916 -0.001742879 34 8 -0.000237551 0.001864257 0.001441077 35 8 0.000068081 0.000141585 0.000281285 36 1 0.001049616 -0.001437872 0.000332960 37 8 0.000991086 -0.000695800 -0.000463049 38 1 0.000000680 -0.000138408 0.000078594 39 6 -0.005825479 -0.004163919 -0.002315270 40 8 -0.001184639 -0.001487928 0.004646683 41 8 0.006326388 0.005480069 -0.004428851 42 6 0.000677547 0.001090194 0.000435866 43 6 0.001613224 0.001763862 0.000687364 44 6 -0.000299015 -0.001480004 0.001184701 45 6 -0.000187119 0.000862295 0.000204093 46 6 -0.000394918 -0.000055670 -0.000367555 47 1 -0.000016382 -0.000468749 -0.000002456 48 1 -0.000076898 0.000545134 -0.000066184 49 1 -0.000260813 -0.000603210 0.000214785 50 1 0.000737097 0.000353980 0.000378736 51 1 0.000514154 -0.000205708 -0.000534228 52 8 -0.000108357 -0.000482393 -0.000716107 53 8 -0.000232689 -0.001930430 -0.002851090 54 8 0.003824683 0.000449788 -0.000452989 55 1 -0.000454331 -0.000050991 0.000208368 56 8 -0.000765718 0.000314271 -0.000878631 57 1 -0.000164019 0.000005317 0.000083477 58 6 -0.005707146 -0.004540598 0.001099209 59 8 0.001890413 0.001369977 -0.001670605 60 8 -0.000462535 0.001979997 0.000215475 61 6 -0.000317465 -0.000884571 0.000144987 62 1 0.000025388 0.000345052 -0.000008590 63 1 -0.000248282 0.000692342 0.000469694 64 1 -0.000210300 0.000104200 0.000657491 65 6 0.000435751 -0.000749435 0.000251965 66 6 -0.000262532 -0.000066513 0.000034261 67 6 0.000179863 0.000006555 0.000151031 68 6 -0.000184923 0.000009158 0.000265779 69 6 0.000544776 0.000664523 0.000726511 70 1 -0.000092904 -0.000082401 0.000102275 71 1 -0.000135208 0.000147115 0.000282469 72 1 -0.000253548 -0.000158052 -0.000080057 73 1 -0.000109318 0.000065795 -0.000158086 74 1 0.000143701 -0.000072914 -0.000075913 75 8 -0.000442643 0.000364447 0.000164986 76 8 0.000218365 -0.000099597 -0.000052147 77 1 0.000126575 0.000091043 0.000020554 78 8 -0.000223820 0.000223952 -0.000334096 79 1 0.000005705 -0.000213922 0.000045384 80 8 0.000323492 0.000198506 0.000852282 81 1 -0.000006181 -0.000476293 -0.001307408 82 6 -0.001598086 0.000485700 -0.001901287 83 8 0.000944195 0.000056461 0.000650474 84 8 -0.001600153 0.000482981 0.001003514 85 6 -0.000118913 -0.000234505 -0.000198458 86 1 -0.000034334 0.000021624 0.000039228 87 1 -0.000034935 0.000023055 0.000144330 88 1 0.000025776 0.000024163 -0.000022483 89 6 0.001156170 0.001401012 0.000247289 90 1 0.000078882 -0.000110652 0.000312909 91 1 -0.000271746 -0.000522812 0.000175887 92 1 -0.000033054 0.000056310 -0.000532737 93 19 0.002784994 -0.000710543 -0.002374775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006326388 RMS 0.001306319 Leave Link 716 at Thu Oct 23 07:57:03 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011896949 RMS 0.001387817 Search for a local minimum. Step number 21 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13878D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -2.73D-04 DEPred=-2.87D-03 R= 9.51D-02 Trust test= 9.51D-02 RLast= 4.53D-01 DXMaxT set to 5.69D-01 ITU= -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00331 0.00348 0.00474 0.00502 Eigenvalues --- 0.00530 0.00562 0.00633 0.00685 0.00758 Eigenvalues --- 0.00825 0.00961 0.01030 0.01157 0.01222 Eigenvalues --- 0.01279 0.01310 0.01350 0.01439 0.01469 Eigenvalues --- 0.01502 0.01505 0.01524 0.01538 0.01577 Eigenvalues --- 0.01581 0.01594 0.01598 0.01634 0.01656 Eigenvalues --- 0.01666 0.01685 0.01714 0.01727 0.01770 Eigenvalues --- 0.01980 0.02006 0.02174 0.02247 0.02275 Eigenvalues --- 0.02397 0.02541 0.02741 0.02943 0.02974 Eigenvalues --- 0.02975 0.03234 0.03268 0.03388 0.03624 Eigenvalues --- 0.03677 0.04020 0.04122 0.04272 0.04328 Eigenvalues --- 0.04400 0.04472 0.04510 0.04583 0.04612 Eigenvalues --- 0.04707 0.04730 0.04819 0.04826 0.04867 Eigenvalues --- 0.04904 0.04977 0.05035 0.05079 0.05257 Eigenvalues --- 0.05321 0.05365 0.05460 0.05495 0.05632 Eigenvalues --- 0.05781 0.05869 0.06069 0.06127 0.06242 Eigenvalues --- 0.06294 0.06317 0.06449 0.06546 0.06566 Eigenvalues --- 0.06737 0.06775 0.06804 0.06925 0.07046 Eigenvalues --- 0.07076 0.07120 0.07190 0.07255 0.07366 Eigenvalues --- 0.07405 0.07563 0.07674 0.07763 0.07885 Eigenvalues --- 0.07924 0.08388 0.08463 0.08914 0.09179 Eigenvalues --- 0.09272 0.09530 0.09871 0.10343 0.10353 Eigenvalues --- 0.10393 0.10511 0.10616 0.10786 0.10802 Eigenvalues --- 0.10935 0.11037 0.11397 0.11614 0.12102 Eigenvalues --- 0.12493 0.13150 0.13369 0.13722 0.13822 Eigenvalues --- 0.14438 0.14806 0.14964 0.15228 0.15562 Eigenvalues --- 0.15879 0.15886 0.15978 0.15984 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16024 0.16046 Eigenvalues --- 0.16107 0.16365 0.16482 0.16768 0.17010 Eigenvalues --- 0.17074 0.17382 0.17626 0.18008 0.18364 Eigenvalues --- 0.18756 0.19286 0.19610 0.19884 0.20184 Eigenvalues --- 0.20528 0.20872 0.20976 0.22018 0.23165 Eigenvalues --- 0.23706 0.24388 0.24764 0.24852 0.24936 Eigenvalues --- 0.24982 0.25010 0.25017 0.25146 0.25342 Eigenvalues --- 0.25449 0.25583 0.25823 0.26048 0.26270 Eigenvalues --- 0.26437 0.26660 0.26742 0.26890 0.26996 Eigenvalues --- 0.27504 0.28266 0.28798 0.28980 0.29176 Eigenvalues --- 0.29647 0.30163 0.30933 0.31448 0.31459 Eigenvalues --- 0.31492 0.31526 0.31571 0.31623 0.31726 Eigenvalues --- 0.31734 0.31808 0.31824 0.31891 0.31912 Eigenvalues --- 0.31924 0.31964 0.32009 0.32036 0.32111 Eigenvalues --- 0.32530 0.33377 0.33736 0.34021 0.34068 Eigenvalues --- 0.34153 0.34179 0.34223 0.34226 0.34233 Eigenvalues --- 0.34242 0.34272 0.34384 0.34454 0.34463 Eigenvalues --- 0.35541 0.37090 0.39006 0.39673 0.39842 Eigenvalues --- 0.39975 0.40447 0.40879 0.41196 0.41348 Eigenvalues --- 0.41976 0.42314 0.42514 0.42652 0.43169 Eigenvalues --- 0.43364 0.43918 0.44067 0.44379 0.44576 Eigenvalues --- 0.44867 0.45086 0.45173 0.45621 0.45734 Eigenvalues --- 0.46429 0.48144 0.50048 0.52201 0.53868 Eigenvalues --- 0.54082 0.55037 0.55561 0.56301 0.56665 Eigenvalues --- 0.57039 0.57527 0.57700 0.57803 0.58015 Eigenvalues --- 0.58116 0.58896 0.60206 0.88832 0.94779 Eigenvalues --- 0.96913 0.96969 1.01065 RFO step: Lambda=-3.46237256D-03 EMin= 1.02411443D-03 Quartic linear search produced a step of -0.47767. Iteration 1 RMS(Cart)= 0.06754357 RMS(Int)= 0.00287086 Iteration 2 RMS(Cart)= 0.00463831 RMS(Int)= 0.00019304 Iteration 3 RMS(Cart)= 0.00007186 RMS(Int)= 0.00018696 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018696 ITry= 1 IFail=0 DXMaxC= 5.78D-01 DCOld= 1.00D+10 DXMaxT= 5.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53121 -0.00033 0.00011 -0.00047 -0.00037 2.53084 R2 2.59459 0.00030 0.00036 0.00045 0.00082 2.59542 R3 2.85968 -0.00032 0.00003 -0.00081 -0.00083 2.85884 R4 2.89517 -0.00021 -0.00187 0.00154 -0.00034 2.89483 R5 2.06385 -0.00045 -0.00158 0.00208 0.00050 2.06434 R6 2.72305 -0.00122 -0.00114 0.00028 -0.00093 2.72212 R7 2.66513 -0.00006 -0.00010 0.00028 0.00020 2.66533 R8 2.90765 -0.00079 -0.00088 0.00081 -0.00006 2.90759 R9 2.07362 -0.00018 -0.00090 0.00125 0.00035 2.07398 R10 2.69607 -0.00274 0.00156 -0.00503 -0.00347 2.69259 R11 2.84476 -0.00150 -0.00090 -0.00039 -0.00130 2.84346 R12 2.07106 -0.00009 -0.00100 0.00176 0.00076 2.07182 R13 2.70262 -0.00032 0.00096 -0.00201 -0.00105 2.70157 R14 2.04921 -0.00007 -0.00063 0.00115 0.00052 2.04973 R15 5.50538 0.00072 0.00370 -0.02266 -0.01898 5.48640 R16 2.69293 0.00111 0.00198 -0.00233 -0.00047 2.69246 R17 5.33930 -0.00136 -0.01273 -0.00733 -0.02017 5.31913 R18 1.84302 -0.00103 0.00243 -0.00551 -0.00308 1.83994 R19 1.83208 -0.00018 0.00031 -0.00092 -0.00061 1.83147 R20 2.56425 -0.00124 0.00171 -0.00431 -0.00257 2.56168 R21 2.27781 -0.00049 -0.00010 -0.00010 -0.00020 2.27761 R22 2.72138 0.00049 0.00109 -0.00209 -0.00096 2.72041 R23 7.13631 0.00158 -0.04033 0.09593 0.05564 7.19195 R24 2.06749 -0.00007 -0.00004 -0.00001 -0.00005 2.06744 R25 2.06158 -0.00001 -0.00007 0.00006 -0.00001 2.06157 R26 2.06626 0.00049 -0.00018 0.00105 0.00088 2.06714 R27 6.76848 0.00004 -0.02596 0.05894 0.03295 6.80143 R28 2.91128 0.00299 -0.00576 0.01415 0.00845 2.91974 R29 2.06489 0.00000 -0.00212 0.00397 0.00185 2.06675 R30 2.72984 -0.00297 0.00087 -0.00654 -0.00562 2.72422 R31 2.89422 0.00138 0.00048 0.00059 0.00106 2.89529 R32 2.89403 0.00030 -0.00003 0.00144 0.00138 2.89541 R33 2.07155 0.00026 -0.00132 0.00322 0.00190 2.07345 R34 2.69211 -0.00050 0.00088 -0.00152 -0.00061 2.69150 R35 2.67802 -0.00280 0.00369 -0.00790 -0.00421 2.67381 R36 2.94491 -0.00184 -0.00005 -0.00125 -0.00132 2.94359 R37 2.08095 0.00015 -0.00048 0.00127 0.00080 2.08175 R38 2.66682 0.00055 0.00168 -0.00117 0.00052 2.66734 R39 2.91825 0.00239 0.00490 -0.00504 -0.00015 2.91810 R40 2.07742 0.00003 -0.00077 0.00136 0.00059 2.07801 R41 2.67566 -0.00070 0.00075 -0.00211 -0.00136 2.67430 R42 2.07198 0.00012 -0.00001 0.00025 0.00024 2.07222 R43 5.72559 0.00036 0.00664 -0.00689 -0.00010 5.72549 R44 2.71623 -0.00142 0.00082 -0.00325 -0.00243 2.71380 R45 1.85560 0.00125 0.00198 -0.00219 -0.00021 1.85539 R46 1.83325 0.00015 0.00047 -0.00089 -0.00042 1.83283 R47 2.50849 -0.00471 -0.00212 -0.00019 -0.00231 2.50618 R48 2.31020 -0.00071 -0.00017 0.00003 -0.00013 2.31007 R49 2.73987 0.00034 -0.00076 0.00129 0.00053 2.74039 R50 2.92441 -0.00254 -0.00194 -0.00218 -0.00409 2.92032 R51 2.06698 -0.00027 -0.00109 0.00150 0.00041 2.06738 R52 2.68780 -0.00010 -0.00191 0.00281 0.00097 2.68877 R53 2.88867 0.00333 0.00330 -0.00242 0.00088 2.88956 R54 2.92918 -0.00107 -0.00236 0.00386 0.00142 2.93060 R55 2.06490 -0.00012 -0.00106 0.00167 0.00062 2.06552 R56 2.70623 0.00156 -0.00121 0.00292 0.00165 2.70789 R57 2.66448 -0.00280 0.00167 -0.00582 -0.00414 2.66034 R58 2.90355 0.00141 0.00170 0.00052 0.00225 2.90580 R59 2.07654 -0.00048 -0.00066 0.00018 -0.00048 2.07606 R60 2.66802 0.00134 -0.00010 0.00097 0.00087 2.66889 R61 2.96335 -0.00038 0.00021 -0.00188 -0.00163 2.96172 R62 2.06422 -0.00017 -0.00115 0.00174 0.00059 2.06481 R63 2.69608 -0.00029 0.00163 -0.00314 -0.00152 2.69456 R64 2.05534 -0.00044 -0.00202 0.00244 0.00042 2.05576 R65 2.70443 -0.00152 -0.00158 0.00055 -0.00103 2.70341 R66 1.84725 -0.00042 0.00110 -0.00269 -0.00160 1.84566 R67 1.83738 0.00014 0.00128 -0.00194 -0.00067 1.83672 R68 2.54227 -0.00104 0.00008 -0.00200 -0.00191 2.54036 R69 2.30621 0.00138 0.00055 -0.00040 0.00015 2.30636 R70 2.74254 0.00054 0.00277 -0.00450 -0.00173 2.74082 R71 2.06065 -0.00001 0.00018 -0.00028 -0.00010 2.06055 R72 2.05620 -0.00084 -0.00134 0.00132 -0.00002 2.05618 R73 2.05948 0.00013 -0.00027 0.00132 0.00104 2.06052 R74 2.89454 -0.00248 -0.00114 0.00119 0.00005 2.89459 R75 2.07779 0.00002 -0.00066 0.00120 0.00054 2.07833 R76 2.70062 0.00004 0.00055 0.00003 0.00059 2.70121 R77 2.89423 -0.00044 -0.00098 0.00089 -0.00009 2.89414 R78 2.90389 0.00058 -0.00188 0.00244 0.00056 2.90445 R79 2.06945 -0.00006 -0.00048 0.00089 0.00041 2.06986 R80 2.67825 0.00022 -0.00033 -0.00004 -0.00037 2.67788 R81 2.66775 0.00023 0.00091 -0.00146 -0.00055 2.66720 R82 2.91208 0.00039 -0.00068 0.00072 0.00003 2.91210 R83 2.07081 0.00000 -0.00032 0.00072 0.00041 2.07122 R84 2.66578 -0.00024 0.00011 -0.00068 -0.00057 2.66521 R85 2.91790 -0.00057 0.00162 -0.00347 -0.00186 2.91604 R86 2.07173 -0.00017 -0.00074 0.00107 0.00033 2.07205 R87 2.67910 -0.00034 0.00138 -0.00294 -0.00156 2.67754 R88 2.07507 -0.00007 -0.00047 0.00086 0.00040 2.07547 R89 1.83427 0.00015 0.00054 -0.00098 -0.00044 1.83383 R90 1.83802 0.00007 0.00052 -0.00090 -0.00039 1.83763 R91 1.83469 0.00016 0.00027 -0.00027 0.00000 1.83470 R92 2.51884 0.00056 -0.00102 0.00237 0.00135 2.52019 R93 2.30159 0.00009 0.00026 -0.00053 -0.00027 2.30132 R94 2.72833 0.00002 0.00051 -0.00118 -0.00067 2.72766 R95 2.06435 0.00001 -0.00007 0.00016 0.00010 2.06445 R96 2.05825 -0.00003 -0.00008 0.00014 0.00006 2.05831 R97 2.06425 -0.00002 -0.00010 0.00016 0.00006 2.06431 R98 2.05712 -0.00024 -0.00014 -0.00006 -0.00021 2.05691 R99 2.06287 0.00018 -0.00004 0.00035 0.00031 2.06318 R100 2.06387 -0.00017 -0.00006 -0.00021 -0.00027 2.06360 A1 2.17186 0.00099 0.00072 -0.00022 0.00053 2.17239 A2 2.25030 -0.00125 -0.00167 -0.00152 -0.00320 2.24710 A3 1.86053 0.00026 0.00073 0.00225 0.00294 1.86347 A4 1.96170 -0.00055 0.00130 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0.04160 D305 1.05419 0.00004 0.00078 -0.00055 0.00023 1.05441 D306 3.14012 -0.00002 0.00039 -0.00058 -0.00020 3.13993 D307 -1.05500 -0.00004 0.00017 -0.00071 -0.00053 -1.05554 Item Value Threshold Converged? Maximum Force 0.011897 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.578344 0.001800 NO RMS Displacement 0.069629 0.001200 NO Predicted change in Energy=-3.405430D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 07:57:03 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.584315 0.906052 1.828409 2 6 0 -5.335032 -0.369689 -0.221338 3 6 0 -6.294010 0.668066 -0.813009 4 6 0 -7.428086 0.938919 0.190929 5 6 0 -6.826834 1.300835 1.521948 6 1 0 -6.738101 0.265256 -1.732267 7 1 0 -8.008631 1.787633 -0.189411 8 1 0 -7.384812 1.924887 2.211683 9 1 0 -5.813619 -1.341025 -0.077103 10 8 0 -4.810274 0.091913 1.038243 11 8 0 -4.142304 -0.467429 -0.967773 12 8 0 -5.612850 1.895811 -1.055676 13 1 0 -5.104357 1.808685 -1.881413 14 8 0 -8.289481 -0.201514 0.225513 15 1 0 -8.228520 -0.610970 1.101823 16 6 0 -4.749652 1.260705 3.039288 17 8 0 -4.429708 2.560234 3.254859 18 8 0 -4.246373 0.404028 3.721540 19 6 0 -5.117203 3.688277 2.682790 20 1 0 -6.024445 3.901590 3.255802 21 1 0 -4.426183 4.525947 2.787364 22 1 0 -5.375842 3.536604 1.630799 23 6 0 -2.664181 -0.839312 -2.728118 24 6 0 -1.518786 -1.475949 -0.681527 25 6 0 -2.013104 -2.869210 -1.084099 26 6 0 -3.512380 -2.810981 -1.502611 27 6 0 -3.909418 -1.408347 -2.012026 28 1 0 -2.261535 -1.583974 -3.420563 29 1 0 -1.932164 -3.510848 -0.192302 30 1 0 -3.616071 -3.503137 -2.350765 31 1 0 -4.778805 -1.481751 -2.676295 32 1 0 -2.079528 -1.146911 0.202328 33 8 0 -1.680292 -0.519284 -1.724256 34 8 0 -0.162703 -1.515548 -0.279701 35 8 0 -1.273125 -3.376121 -2.173958 36 1 0 -0.342191 -3.496568 -1.886133 37 8 0 -4.400677 -3.127530 -0.447407 38 1 0 -4.328113 -4.074484 -0.250669 39 6 0 -2.936994 0.458658 -3.495085 40 8 0 -2.642159 0.344536 -4.783063 41 8 0 -3.294687 1.500286 -2.964600 42 6 0 1.596400 0.084180 -0.201043 43 6 0 3.480577 -1.301113 0.315812 44 6 0 3.314290 -1.782655 -1.148930 45 6 0 1.858110 -2.106376 -1.522040 46 6 0 0.882521 -0.957857 -1.091375 47 1 0 2.252657 0.702238 -0.820877 48 1 0 3.911993 -2.697312 -1.263329 49 1 0 1.839809 -2.200375 -2.610486 50 1 0 0.453986 -0.462873 -1.960162 51 1 0 3.589039 -2.146416 1.000214 52 8 0 2.339157 -0.588778 0.808856 53 8 0 4.601411 -0.452379 0.388331 54 8 0 3.728436 -0.793609 -2.068114 55 1 0 4.687590 -0.684120 -1.919997 56 8 0 1.429517 -3.367954 -1.014178 57 1 0 1.114162 -3.218162 -0.107096 58 6 0 0.505883 1.006450 0.345127 59 8 0 -0.089219 0.863907 1.542072 60 8 0 0.024282 1.831526 -0.414388 61 6 0 0.292340 -0.075097 2.579511 62 1 0 -0.518712 -0.018973 3.306151 63 1 0 0.383340 -1.081766 2.176696 64 1 0 1.227342 0.242066 3.042234 65 6 0 6.985987 -0.228681 0.692297 66 6 0 6.765260 1.666355 2.121517 67 6 0 5.465705 1.127113 2.740105 68 6 0 5.438574 -0.411874 2.665812 69 6 0 5.694363 -0.866154 1.213443 70 1 0 7.818793 -0.623789 1.292213 71 1 0 4.634581 1.514231 2.139539 72 1 0 6.230474 -0.816233 3.307423 73 1 0 5.792186 -1.959688 1.184167 74 1 0 6.718876 2.756175 2.022168 75 8 0 6.956316 1.196490 0.798334 76 8 0 7.806209 1.273429 2.989930 77 1 0 8.615784 1.745125 2.737332 78 8 0 5.279002 1.627449 4.045459 79 1 0 6.100437 1.447241 4.533718 80 8 0 4.225936 -0.962258 3.149718 81 1 0 3.499774 -0.420198 2.801194 82 6 0 7.299976 -0.528275 -0.776440 83 8 0 8.539654 -0.135083 -1.071659 84 8 0 6.551381 -1.063750 -1.573887 85 6 0 8.961618 -0.327970 -2.438474 86 1 0 8.313308 0.232500 -3.115996 87 1 0 9.982387 0.049799 -2.479692 88 1 0 8.928622 -1.388423 -2.698580 89 6 0 -2.847641 1.518911 -5.608635 90 1 0 -2.577649 1.207438 -6.616038 91 1 0 -3.892451 1.832387 -5.562747 92 1 0 -2.203615 2.330086 -5.262643 93 19 0 -2.722567 1.786083 -0.057329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0923610 0.0259522 0.0230939 Leave Link 202 at Thu Oct 23 07:57:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8896.6175721457 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 07:57:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.63D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 769 775 781 788 789 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 07:57:06 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 07:57:06 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.004652 0.002966 0.001638 Rot= 1.000000 -0.000205 0.000042 0.000163 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83482800111 Leave Link 401 at Thu Oct 23 07:57:25 2014, MaxMem= 1048576000 cpu: 143.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01387854649 DIIS: error= 4.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01387854649 IErMin= 1 ErrMin= 4.08D-03 ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 2.56D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-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=3.33D-04 MaxDP=4.38D-02 OVMax= 4.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.33D-04 CP: 1.00D+00 E= -3496.06037857400 Delta-E= -0.046500027511 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06037857400 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 2.56D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.822D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.813D-02 0.992D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.11D-05 MaxDP=2.03D-02 DE=-4.65D-02 OVMax= 2.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.08D-05 CP: 9.99D-01 1.02D+00 E= -3496.05819114595 Delta-E= 0.002187428048 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06037857400 IErMin= 2 ErrMin= 1.06D-03 ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: -0.498D-01 0.683D+00 0.366D+00 Coeff-En: 0.000D+00 0.705D+00 0.295D+00 Coeff: -0.907D-02 0.701D+00 0.308D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=1.42D-02 DE= 2.19D-03 OVMax= 1.78D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 9.99D-01 1.05D+00 4.38D-01 E= -3496.06178592356 Delta-E= -0.003594777607 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06178592356 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.208D-01 0.219D+00 0.813D-01 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.218D+00 0.812D-01 0.721D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.77D-03 DE=-3.59D-03 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.73D-06 CP: 9.99D-01 1.06D+00 4.09D-01 7.99D-01 E= -3496.06180635064 Delta-E= -0.000020427075 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06180635064 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 4.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.688D-02 0.576D-01 0.875D-02 0.466D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.309D+00 0.691D+00 Coeff: -0.686D-02 0.575D-01 0.873D-02 0.465D+00 0.475D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=9.47D-04 DE=-2.04D-05 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 9.99D-01 1.06D+00 4.11D-01 9.24D-01 6.21D-01 E= -3496.06182432968 Delta-E= -0.000017979046 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06182432968 IErMin= 6 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 2.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03-0.335D-02-0.490D-02 0.897D-01 0.153D+00 0.766D+00 Coeff: -0.383D-03-0.335D-02-0.490D-02 0.897D-01 0.153D+00 0.766D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=9.99D-05 DE=-1.80D-05 OVMax= 1.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 9.99D-01 1.06D+00 4.13D-01 9.39D-01 6.58D-01 CP: 8.14D-01 E= -3496.06182454482 Delta-E= -0.000000215137 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06182454482 IErMin= 7 ErrMin= 8.12D-06 ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.856D-02-0.423D-02 0.990D-02 0.497D-01 0.484D+00 Coeff-Com: 0.469D+00 Coeff: 0.475D-03-0.856D-02-0.423D-02 0.990D-02 0.497D-01 0.484D+00 Coeff: 0.469D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=6.07D-05 DE=-2.15D-07 OVMax= 1.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.99D-01 1.06D+00 4.13D-01 9.40D-01 6.64D-01 CP: 8.84D-01 5.22D-01 E= -3496.06182468383 Delta-E= -0.000000139009 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06182468383 IErMin= 8 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.495D-02-0.214D-02-0.293D-02 0.151D-01 0.219D+00 Coeff-Com: 0.293D+00 0.482D+00 Coeff: 0.331D-03-0.495D-02-0.214D-02-0.293D-02 0.151D-01 0.219D+00 Coeff: 0.293D+00 0.482D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.72D-05 DE=-1.39D-07 OVMax= 4.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 9.99D-01 1.06D+00 4.13D-01 9.40D-01 6.66D-01 CP: 8.92D-01 5.76D-01 6.24D-01 E= -3496.06182469806 Delta-E= -0.000000014230 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06182469806 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-04-0.110D-02-0.403D-03-0.324D-02-0.673D-03 0.306D-01 Coeff-Com: 0.767D-01 0.281D+00 0.617D+00 Coeff: 0.910D-04-0.110D-02-0.403D-03-0.324D-02-0.673D-03 0.306D-01 Coeff: 0.767D-01 0.281D+00 0.617D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=7.32D-06 DE=-1.42D-08 OVMax= 1.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 9.99D-01 1.06D+00 4.13D-01 9.41D-01 6.66D-01 CP: 8.95D-01 5.88D-01 6.91D-01 6.66D-01 E= -3496.06182469958 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06182469958 IErMin=10 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.185D-03-0.389D-04-0.148D-02-0.152D-02-0.134D-02 Coeff-Com: 0.178D-01 0.114D+00 0.339D+00 0.534D+00 Coeff: 0.224D-04-0.185D-03-0.389D-04-0.148D-02-0.152D-02-0.134D-02 Coeff: 0.178D-01 0.114D+00 0.339D+00 0.534D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.07D-06 DE=-1.53D-09 OVMax= 4.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 9.99D-01 1.06D+00 4.13D-01 9.41D-01 6.66D-01 CP: 8.95D-01 5.89D-01 7.01D-01 7.17D-01 6.72D-01 E= -3496.06182470054 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06182470054 IErMin=11 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.420D-04 0.346D-04-0.443D-03-0.799D-03-0.506D-02 Coeff-Com: -0.398D-04 0.289D-01 0.117D+00 0.324D+00 0.537D+00 Coeff: 0.107D-05 0.420D-04 0.346D-04-0.443D-03-0.799D-03-0.506D-02 Coeff: -0.398D-04 0.289D-01 0.117D+00 0.324D+00 0.537D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=7.93D-07 DE=-9.57D-10 OVMax= 2.25D-06 SCF Done: E(RB3LYP) = -3496.06182470 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 KE= 3.470027176573D+03 PE=-2.596462479240D+04 EE= 1.010191821898D+04 Leave Link 502 at Thu Oct 23 08:02:12 2014, MaxMem= 1048576000 cpu: 2293.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:02:13 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:02:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:03:28 2014, MaxMem= 1048576000 cpu: 600.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.85118938D+00 7.97274316D-01-1.87805901D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160237 -0.000674665 -0.000363988 2 6 -0.000198289 -0.001325423 0.000321462 3 6 0.000048988 -0.001032479 0.000154101 4 6 -0.000608972 -0.000272140 0.000258575 5 6 -0.000421948 -0.000090457 0.000219716 6 1 0.000309982 0.000030248 0.000162215 7 1 0.000163587 -0.000086505 0.000168356 8 1 0.000168124 -0.000059062 -0.000184798 9 1 0.000369406 0.000803413 -0.000110065 10 8 -0.000282597 0.001336265 -0.001352949 11 8 -0.000873707 0.002293316 0.001203574 12 8 0.002179187 0.001333396 -0.000609008 13 1 0.000387196 -0.000894615 -0.000672357 14 8 0.000493390 -0.000456488 -0.000570417 15 1 -0.000135807 0.000560166 0.000400504 16 6 -0.000120125 0.000772013 0.001109687 17 8 -0.000961879 -0.000788003 0.000824967 18 8 0.000244012 -0.000383583 -0.000328314 19 6 -0.000619259 0.000564340 -0.000180524 20 1 -0.000059911 -0.000120917 -0.000171041 21 1 -0.000183441 0.000089965 0.000103615 22 1 0.000483347 -0.000662509 0.000283618 23 6 -0.000741074 -0.002168208 -0.002056098 24 6 -0.000759189 -0.001450437 -0.000571936 25 6 -0.001469603 0.000347494 0.000040164 26 6 0.000274345 -0.000342483 -0.000115540 27 6 0.001347680 0.000383998 -0.000916587 28 1 -0.000490367 0.000047529 0.000472995 29 1 0.000226619 -0.000442261 -0.000557414 30 1 -0.000154793 -0.000409805 0.000578922 31 1 0.000288399 0.000418974 -0.000721485 32 1 0.000325007 0.000267798 -0.000428315 33 8 -0.005439289 0.001007454 -0.002815812 34 8 -0.000356209 0.001605976 0.001895482 35 8 -0.000185895 -0.000179950 -0.000348714 36 1 0.000619255 -0.001546383 0.001719142 37 8 0.000607297 -0.000924882 0.000082291 38 1 0.000053109 -0.000329837 0.000172285 39 6 0.011250726 0.004848686 0.005059120 40 8 -0.004944835 -0.003560630 0.001189182 41 8 -0.005458919 0.000854038 0.000792296 42 6 0.002233091 0.000540404 0.000039886 43 6 0.001132490 0.000473826 0.000567200 44 6 0.000028069 0.001155886 -0.001319402 45 6 0.000927163 0.000946094 0.000030684 46 6 -0.000003455 -0.000250566 -0.001167063 47 1 0.000097213 -0.000043649 -0.000001974 48 1 -0.000593367 -0.000536022 0.000189085 49 1 0.000150526 -0.000479665 0.000435868 50 1 0.001198682 0.000303217 0.000577304 51 1 0.000573183 0.000460558 -0.000645777 52 8 -0.001104842 -0.000913543 -0.000414370 53 8 0.000228365 -0.001211668 -0.001977845 54 8 -0.001562719 -0.000517197 0.000372745 55 1 0.001560967 0.001657728 0.000188901 56 8 -0.000422419 -0.000452173 -0.001057471 57 1 -0.000618213 -0.000534882 0.000093379 58 6 -0.005235578 -0.003308289 0.000836840 59 8 0.002257320 0.000979463 -0.001368919 60 8 0.000777336 0.002181596 0.000156945 61 6 0.000090363 -0.000431266 0.001179875 62 1 -0.000109277 0.000182822 -0.000049188 63 1 -0.000250447 0.000768109 0.000120916 64 1 -0.000367783 -0.000024461 0.000369043 65 6 -0.000380360 -0.000371295 0.000329259 66 6 -0.000594166 -0.000075322 0.000080699 67 6 -0.000002005 -0.000025899 0.000076830 68 6 0.000730974 -0.000155334 0.000373686 69 6 -0.000334552 0.000274891 0.000734493 70 1 -0.000260280 0.000256661 -0.000187264 71 1 0.000149639 -0.000074601 0.000175259 72 1 -0.000239614 0.000096033 -0.000153596 73 1 0.000428335 0.000058525 -0.000268168 74 1 0.000122442 -0.000188051 0.000021166 75 8 -0.000051583 0.000311644 -0.000190427 76 8 -0.000062788 -0.000226631 0.000137083 77 1 0.000315299 0.000184892 -0.000022574 78 8 -0.000194871 0.000263796 -0.000088445 79 1 0.000147214 -0.000200326 0.000161928 80 8 0.000085798 0.000558706 0.002290270 81 1 -0.000306712 -0.000130000 -0.001193954 82 6 0.000056723 -0.000153752 -0.000379043 83 8 -0.000921131 -0.000410055 0.000803037 84 8 0.000809734 -0.000070313 -0.000572397 85 6 0.000130238 0.000011306 -0.000676777 86 1 -0.000001943 0.000012362 0.000096112 87 1 -0.000047575 -0.000027111 0.000000491 88 1 0.000010436 0.000017404 0.000092257 89 6 0.000789139 0.000477084 0.000203612 90 1 -0.000038665 0.000038615 0.000100340 91 1 -0.000167618 -0.000213537 -0.000029339 92 1 0.000032730 -0.000199242 -0.000074925 93 19 0.003274709 -0.000350125 -0.003133180 ------------------------------------------------------------------- Cartesian Forces: Max 0.011250726 RMS 0.001305784 Leave Link 716 at Thu Oct 23 08:03:28 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 0.004996094 RMS 0.000884719 Search for a local minimum. Step number 22 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88472D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.72D-03 DEPred=-3.41D-03 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 9.5724D-01 1.5874D+00 Trust test= 5.04D-01 RLast= 5.29D-01 DXMaxT set to 9.57D-01 ITU= 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00331 0.00345 0.00459 0.00497 Eigenvalues --- 0.00515 0.00560 0.00647 0.00660 0.00807 Eigenvalues --- 0.00843 0.00966 0.01081 0.01158 0.01227 Eigenvalues --- 0.01281 0.01311 0.01373 0.01436 0.01469 Eigenvalues --- 0.01505 0.01511 0.01524 0.01538 0.01578 Eigenvalues --- 0.01584 0.01594 0.01601 0.01634 0.01653 Eigenvalues --- 0.01672 0.01681 0.01714 0.01728 0.01959 Eigenvalues --- 0.01972 0.02139 0.02201 0.02250 0.02266 Eigenvalues --- 0.02402 0.02640 0.02930 0.02948 0.02982 Eigenvalues --- 0.03079 0.03222 0.03339 0.03605 0.03617 Eigenvalues --- 0.03967 0.04031 0.04128 0.04245 0.04343 Eigenvalues --- 0.04409 0.04456 0.04510 0.04609 0.04643 Eigenvalues --- 0.04702 0.04776 0.04816 0.04827 0.04864 Eigenvalues --- 0.04958 0.04987 0.05038 0.05099 0.05244 Eigenvalues --- 0.05328 0.05406 0.05456 0.05543 0.05678 Eigenvalues --- 0.05777 0.05888 0.06056 0.06119 0.06222 Eigenvalues --- 0.06260 0.06302 0.06452 0.06531 0.06565 Eigenvalues --- 0.06742 0.06751 0.06811 0.06863 0.06996 Eigenvalues --- 0.07062 0.07111 0.07191 0.07281 0.07377 Eigenvalues --- 0.07410 0.07541 0.07650 0.07770 0.07882 Eigenvalues --- 0.07925 0.08386 0.08451 0.08905 0.09169 Eigenvalues --- 0.09267 0.09580 0.09916 0.10317 0.10346 Eigenvalues --- 0.10382 0.10512 0.10653 0.10791 0.10812 Eigenvalues --- 0.10937 0.11048 0.11461 0.11625 0.12084 Eigenvalues --- 0.12449 0.13194 0.13283 0.13618 0.13810 Eigenvalues --- 0.14286 0.14797 0.14932 0.14984 0.15569 Eigenvalues --- 0.15853 0.15890 0.15979 0.15985 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16035 0.16048 Eigenvalues --- 0.16074 0.16303 0.16482 0.16783 0.17006 Eigenvalues --- 0.17139 0.17417 0.17635 0.17993 0.18330 Eigenvalues --- 0.18786 0.19340 0.19720 0.19881 0.20171 Eigenvalues --- 0.20531 0.20801 0.21002 0.22187 0.23162 Eigenvalues --- 0.23600 0.24371 0.24675 0.24771 0.24866 Eigenvalues --- 0.24980 0.24997 0.25020 0.25107 0.25339 Eigenvalues --- 0.25391 0.25595 0.25623 0.25887 0.26321 Eigenvalues --- 0.26457 0.26567 0.26739 0.26872 0.27008 Eigenvalues --- 0.27507 0.28303 0.28801 0.28881 0.29191 Eigenvalues --- 0.29630 0.30180 0.30890 0.31446 0.31462 Eigenvalues --- 0.31492 0.31541 0.31571 0.31622 0.31725 Eigenvalues --- 0.31732 0.31807 0.31813 0.31890 0.31912 Eigenvalues --- 0.31927 0.31955 0.32002 0.32037 0.32111 Eigenvalues --- 0.32899 0.33697 0.33985 0.34027 0.34064 Eigenvalues --- 0.34163 0.34193 0.34221 0.34225 0.34238 Eigenvalues --- 0.34253 0.34278 0.34376 0.34463 0.34658 Eigenvalues --- 0.35141 0.37471 0.39014 0.39405 0.39903 Eigenvalues --- 0.40134 0.40448 0.40872 0.41207 0.41372 Eigenvalues --- 0.41965 0.42294 0.42498 0.42653 0.43169 Eigenvalues --- 0.43353 0.43921 0.44088 0.44417 0.44791 Eigenvalues --- 0.44904 0.45141 0.45220 0.45625 0.45819 Eigenvalues --- 0.46716 0.48127 0.49969 0.51476 0.53870 Eigenvalues --- 0.53974 0.54569 0.55583 0.56290 0.56597 Eigenvalues --- 0.56769 0.57370 0.57600 0.57710 0.57836 Eigenvalues --- 0.58037 0.58119 0.58900 0.86259 0.94983 Eigenvalues --- 0.96913 0.96967 1.01067 RFO step: Lambda=-4.02123984D-03 EMin= 1.05453542D-03 Quartic linear search produced a step of -0.28164. Iteration 1 RMS(Cart)= 0.08070614 RMS(Int)= 0.00273300 Iteration 2 RMS(Cart)= 0.00517546 RMS(Int)= 0.00026048 Iteration 3 RMS(Cart)= 0.00004154 RMS(Int)= 0.00026017 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026017 ITry= 1 IFail=0 DXMaxC= 7.97D-01 DCOld= 1.00D+10 DXMaxT= 9.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53084 0.00014 0.00010 -0.00036 -0.00024 2.53060 R2 2.59542 -0.00041 -0.00023 -0.00020 -0.00042 2.59499 R3 2.85884 0.00029 0.00023 0.00023 0.00056 2.85940 R4 2.89483 -0.00236 0.00009 -0.00913 -0.00905 2.88578 R5 2.06434 -0.00089 -0.00014 -0.00398 -0.00412 2.06022 R6 2.72212 -0.00131 0.00026 -0.00271 -0.00245 2.71967 R7 2.66533 -0.00227 -0.00006 -0.00390 -0.00393 2.66141 R8 2.90759 0.00069 0.00002 -0.00043 -0.00040 2.90719 R9 2.07398 -0.00027 -0.00010 -0.00194 -0.00204 2.07194 R10 2.69259 0.00182 0.00098 0.00043 0.00141 2.69401 R11 2.84346 0.00025 0.00037 -0.00214 -0.00173 2.84173 R12 2.07182 -0.00021 -0.00022 -0.00157 -0.00178 2.07004 R13 2.70157 -0.00031 0.00030 0.00129 0.00159 2.70316 R14 2.04973 -0.00024 -0.00015 -0.00114 -0.00128 2.04845 R15 5.48640 -0.00044 0.00535 -0.03331 -0.02797 5.45843 R16 2.69246 0.00009 0.00013 0.00021 0.00036 2.69283 R17 5.31913 -0.00075 0.00568 -0.04247 -0.03678 5.28234 R18 1.83994 0.00085 0.00087 0.00098 0.00184 1.84178 R19 1.83147 0.00012 0.00017 0.00096 0.00113 1.83260 R20 2.56168 -0.00065 0.00072 -0.00166 -0.00092 2.56077 R21 2.27761 0.00019 0.00006 -0.00020 -0.00014 2.27747 R22 2.72041 0.00045 0.00027 0.00167 0.00192 2.72234 R23 7.19195 0.00124 -0.01567 0.07654 0.06080 7.25275 R24 2.06744 -0.00007 0.00001 -0.00026 -0.00024 2.06720 R25 2.06157 -0.00003 0.00000 -0.00024 -0.00023 2.06133 R26 2.06714 -0.00017 -0.00025 0.00053 0.00027 2.06742 R27 6.80143 -0.00021 -0.00928 0.04508 0.03581 6.83724 R28 2.91974 -0.00259 -0.00238 -0.00498 -0.00736 2.91237 R29 2.06675 -0.00051 -0.00052 -0.00241 -0.00293 2.06381 R30 2.72422 -0.00381 0.00158 -0.01133 -0.00978 2.71444 R31 2.89529 -0.00201 -0.00030 -0.00268 -0.00298 2.89231 R32 2.89541 0.00131 -0.00039 0.00278 0.00246 2.89786 R33 2.07345 -0.00043 -0.00054 -0.00127 -0.00180 2.07165 R34 2.69150 0.00083 0.00017 0.00140 0.00155 2.69305 R35 2.67381 0.00033 0.00119 0.00400 0.00518 2.67899 R36 2.94359 -0.00066 0.00037 -0.00571 -0.00531 2.93828 R37 2.08175 -0.00017 -0.00022 -0.00093 -0.00115 2.08060 R38 2.66734 -0.00022 -0.00015 0.00178 0.00163 2.66897 R39 2.91810 0.00211 0.00004 0.00822 0.00825 2.92634 R40 2.07801 -0.00018 -0.00017 -0.00167 -0.00184 2.07617 R41 2.67430 0.00006 0.00038 0.00035 0.00074 2.67504 R42 2.07222 0.00018 -0.00007 -0.00028 -0.00035 2.07187 R43 5.72549 -0.00258 0.00003 -0.04041 -0.04042 5.68507 R44 2.71380 0.00149 0.00068 0.00244 0.00312 2.71692 R45 1.85539 0.00128 0.00006 0.00367 0.00373 1.85912 R46 1.83283 0.00036 0.00012 0.00170 0.00181 1.83465 R47 2.50618 -0.00201 0.00065 -0.00815 -0.00750 2.49868 R48 2.31007 0.00267 0.00004 0.00151 0.00155 2.31161 R49 2.74039 -0.00013 -0.00015 0.00094 0.00079 2.74119 R50 2.92032 0.00023 0.00115 -0.00426 -0.00311 2.91720 R51 2.06738 0.00004 -0.00012 -0.00159 -0.00171 2.06568 R52 2.68877 -0.00030 -0.00027 -0.00028 -0.00058 2.68818 R53 2.88956 0.00268 -0.00025 0.00708 0.00683 2.89639 R54 2.93060 -0.00018 -0.00040 -0.00192 -0.00229 2.92831 R55 2.06552 -0.00070 -0.00017 -0.00280 -0.00297 2.06255 R56 2.70789 0.00097 -0.00047 0.00453 0.00407 2.71195 R57 2.66034 -0.00092 0.00117 -0.00288 -0.00171 2.65863 R58 2.90580 -0.00015 -0.00063 0.00133 0.00070 2.90650 R59 2.07606 0.00010 0.00014 -0.00212 -0.00199 2.07408 R60 2.66889 0.00043 -0.00025 0.00120 0.00095 2.66984 R61 2.96172 -0.00025 0.00046 -0.00099 -0.00053 2.96119 R62 2.06481 -0.00040 -0.00017 -0.00259 -0.00276 2.06205 R63 2.69456 0.00085 0.00043 0.00203 0.00246 2.69702 R64 2.05576 -0.00080 -0.00012 -0.00471 -0.00483 2.05093 R65 2.70341 0.00062 0.00029 -0.00062 -0.00033 2.70307 R66 1.84566 0.00175 0.00045 0.00260 0.00305 1.84870 R67 1.83672 0.00021 0.00019 0.00205 0.00224 1.83896 R68 2.54036 -0.00065 0.00054 -0.00271 -0.00217 2.53819 R69 2.30636 0.00107 -0.00004 0.00170 0.00166 2.30801 R70 2.74082 0.00066 0.00049 0.00282 0.00330 2.74412 R71 2.06055 0.00006 0.00003 -0.00010 -0.00007 2.06048 R72 2.05618 -0.00078 0.00001 -0.00254 -0.00253 2.05365 R73 2.06052 -0.00016 -0.00029 -0.00042 -0.00072 2.05981 R74 2.89459 -0.00057 -0.00001 -0.00312 -0.00314 2.89145 R75 2.07833 -0.00039 -0.00015 -0.00180 -0.00196 2.07638 R76 2.70121 0.00018 -0.00017 0.00067 0.00050 2.70172 R77 2.89414 0.00076 0.00003 0.00047 0.00050 2.89464 R78 2.90445 -0.00029 -0.00016 -0.00168 -0.00184 2.90261 R79 2.06986 -0.00019 -0.00012 -0.00144 -0.00155 2.06830 R80 2.67788 0.00015 0.00010 0.00088 0.00098 2.67886 R81 2.66720 0.00026 0.00016 0.00124 0.00139 2.66859 R82 2.91210 -0.00018 -0.00001 -0.00144 -0.00144 2.91066 R83 2.07122 -0.00023 -0.00012 -0.00144 -0.00155 2.06967 R84 2.66521 0.00009 0.00016 0.00038 0.00055 2.66576 R85 2.91604 0.00154 0.00052 0.00034 0.00087 2.91691 R86 2.07205 -0.00030 -0.00009 -0.00193 -0.00203 2.07003 R87 2.67754 0.00039 0.00044 0.00059 0.00103 2.67857 R88 2.07547 -0.00001 -0.00011 -0.00121 -0.00132 2.07415 R89 1.83383 0.00036 0.00012 0.00174 0.00186 1.83569 R90 1.83763 0.00024 0.00011 0.00160 0.00171 1.83934 R91 1.83470 0.00059 0.00000 0.00165 0.00165 1.83635 R92 2.52019 -0.00096 -0.00038 -0.00187 -0.00225 2.51793 R93 2.30132 -0.00009 0.00008 -0.00010 -0.00002 2.30129 R94 2.72766 0.00050 0.00019 0.00164 0.00183 2.72948 R95 2.06445 -0.00005 -0.00003 -0.00013 -0.00016 2.06429 R96 2.05831 -0.00006 -0.00002 -0.00026 -0.00027 2.05804 R97 2.06431 -0.00003 -0.00002 -0.00019 -0.00021 2.06410 R98 2.05691 -0.00011 0.00006 -0.00076 -0.00070 2.05621 R99 2.06318 0.00010 -0.00009 0.00032 0.00023 2.06341 R100 2.06360 -0.00016 0.00008 -0.00074 -0.00066 2.06294 A1 2.17239 -0.00061 -0.00015 0.00056 0.00029 2.17268 A2 2.24710 0.00043 0.00090 -0.00369 -0.00274 2.24437 A3 1.86347 0.00018 -0.00083 0.00321 0.00246 1.86593 A4 1.95962 0.00085 0.00059 0.00520 0.00583 1.96545 A5 1.92698 0.00049 0.00092 -0.00557 -0.00477 1.92221 A6 1.95188 -0.00201 -0.00178 -0.01005 -0.01182 1.94006 A7 1.90613 -0.00046 -0.00060 0.00663 0.00603 1.91216 A8 1.95923 0.00057 -0.00006 0.00381 0.00372 1.96296 A9 1.74864 0.00054 0.00101 -0.00052 0.00048 1.74912 A10 1.90567 -0.00063 0.00021 0.00207 0.00227 1.90794 A11 1.90518 0.00039 0.00025 -0.00583 -0.00558 1.89960 A12 1.92862 -0.00159 -0.00060 -0.00942 -0.01004 1.91858 A13 1.88902 -0.00016 -0.00026 0.00074 0.00049 1.88951 A14 1.88788 0.00244 0.00201 0.00977 0.01179 1.89967 A15 1.94662 -0.00043 -0.00157 0.00305 0.00139 1.94802 A16 1.90180 0.00039 0.00056 0.00041 0.00096 1.90277 A17 1.87571 0.00012 -0.00018 0.00227 0.00209 1.87780 A18 1.89597 -0.00041 0.00020 -0.00321 -0.00302 1.89295 A19 1.90950 -0.00009 0.00018 0.00032 0.00051 1.91001 A20 1.99461 -0.00018 -0.00010 -0.00300 -0.00311 1.99150 A21 1.88270 0.00018 -0.00067 0.00352 0.00286 1.88555 A22 2.09698 -0.00036 -0.00002 -0.00051 -0.00057 2.09641 A23 2.09595 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-0.01936 -3.13594 D304 0.04160 0.00015 -0.00081 0.02378 0.02297 0.06457 D305 1.05441 -0.00002 -0.00006 0.00014 0.00008 1.05449 D306 3.13993 0.00000 0.00006 0.00001 0.00007 3.13999 D307 -1.05554 -0.00001 0.00015 0.00004 0.00019 -1.05535 Item Value Threshold Converged? Maximum Force 0.004996 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.796878 0.001800 NO RMS Displacement 0.081893 0.001200 NO Predicted change in Energy=-2.874175D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:03:29 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.497908 0.944461 1.827181 2 6 0 -5.286620 -0.350293 -0.211911 3 6 0 -6.212432 0.707306 -0.808872 4 6 0 -7.339472 1.019669 0.190601 5 6 0 -6.731901 1.365627 1.521959 6 1 0 -6.665460 0.305913 -1.723090 7 1 0 -7.892331 1.883876 -0.193365 8 1 0 -7.274639 2.002306 2.211248 9 1 0 -5.787309 -1.306216 -0.056646 10 8 0 -4.741078 0.116069 1.035547 11 8 0 -4.105824 -0.477834 -0.968824 12 8 0 -5.481074 1.903538 -1.066742 13 1 0 -4.969718 1.766322 -1.885024 14 8 0 -8.233261 -0.096521 0.228678 15 1 0 -8.201865 -0.483765 1.117222 16 6 0 -4.659040 1.280706 3.040772 17 8 0 -4.312744 2.574029 3.249786 18 8 0 -4.159497 0.410838 3.708799 19 6 0 -4.985094 3.711949 2.676720 20 1 0 -5.888370 3.938785 3.250556 21 1 0 -4.283379 4.541091 2.776655 22 1 0 -5.248502 3.559712 1.625843 23 6 0 -2.679221 -0.878602 -2.759565 24 6 0 -1.516008 -1.517629 -0.723501 25 6 0 -2.027165 -2.913516 -1.100051 26 6 0 -3.525829 -2.838504 -1.507485 27 6 0 -3.911538 -1.426845 -2.013911 28 1 0 -2.310745 -1.628957 -3.462362 29 1 0 -1.953768 -3.543349 -0.199976 30 1 0 -3.647802 -3.535669 -2.347810 31 1 0 -4.791814 -1.486410 -2.664783 32 1 0 -2.068918 -1.170463 0.157164 33 8 0 -1.681093 -0.568979 -1.774085 34 8 0 -0.157985 -1.546062 -0.317630 35 8 0 -1.298708 -3.461388 -2.178914 36 1 0 -0.371723 -3.614963 -1.887401 37 8 0 -4.400404 -3.151839 -0.439415 38 1 0 -4.330559 -4.100176 -0.243622 39 6 0 -2.925398 0.436832 -3.502259 40 8 0 -2.842775 0.250921 -4.808756 41 8 0 -3.221313 1.501010 -2.976608 42 6 0 1.583060 0.059378 -0.181223 43 6 0 3.487746 -1.310526 0.285686 44 6 0 3.329249 -1.735598 -1.196014 45 6 0 1.878860 -2.074581 -1.579511 46 6 0 0.885850 -0.956476 -1.111278 47 1 0 2.242580 0.698856 -0.773668 48 1 0 3.945300 -2.631149 -1.347989 49 1 0 1.862661 -2.134080 -2.668959 50 1 0 0.461661 -0.432726 -1.961948 51 1 0 3.616891 -2.178465 0.934745 52 8 0 2.327242 -0.645182 0.805371 53 8 0 4.595180 -0.448358 0.383616 54 8 0 3.720990 -0.695885 -2.068703 55 1 0 4.675909 -0.557955 -1.906971 56 8 0 1.469815 -3.361416 -1.117297 57 1 0 1.138967 -3.247775 -0.209214 58 6 0 0.474513 0.961139 0.372968 59 8 0 -0.114698 0.832770 1.573136 60 8 0 0.071778 1.864230 -0.343916 61 6 0 0.216253 -0.117283 2.620292 62 1 0 -0.596263 -0.013568 3.339974 63 1 0 0.257501 -1.129031 2.225730 64 1 0 1.161162 0.155763 3.090077 65 6 0 6.968445 -0.192423 0.714719 66 6 0 6.698260 1.673362 2.173849 67 6 0 5.404507 1.099771 2.770903 68 6 0 5.407103 -0.437223 2.670757 69 6 0 5.685337 -0.860822 1.212766 70 1 0 7.802063 -0.580918 1.315929 71 1 0 4.572108 1.481708 2.170285 72 1 0 6.198228 -0.836037 3.314957 73 1 0 5.803228 -1.950919 1.162777 74 1 0 6.632851 2.762836 2.092006 75 8 0 6.909874 1.230197 0.844042 76 8 0 7.738340 1.286002 3.046989 77 1 0 8.542460 1.776562 2.809569 78 8 0 5.196248 1.574245 4.082946 79 1 0 6.017527 1.401544 4.575959 80 8 0 4.198596 -1.017237 3.131435 81 1 0 3.467682 -0.496864 2.758233 82 6 0 7.300317 -0.460327 -0.756482 83 8 0 8.547307 -0.071967 -1.020236 84 8 0 6.574658 -1.007238 -1.567238 85 6 0 8.996904 -0.259049 -2.380052 86 1 0 8.365553 0.309651 -3.066537 87 1 0 10.020370 0.112759 -2.398482 88 1 0 8.963108 -1.317607 -2.647211 89 6 0 -3.082152 1.407590 -5.650765 90 1 0 -2.999338 1.037106 -6.670495 91 1 0 -4.080236 1.807173 -5.459907 92 1 0 -2.330245 2.173285 -5.450594 93 19 0 -2.642379 1.741103 -0.103762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0916690 0.0262389 0.0232694 Leave Link 202 at Thu Oct 23 08:03:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8909.5240899240 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:03:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.67D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 760 770 775 778 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:03:32 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:03:32 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.015511 -0.002829 -0.003501 Rot= 1.000000 -0.000327 0.000354 0.000016 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83499357855 Leave Link 401 at Thu Oct 23 08:03:50 2014, MaxMem= 1048576000 cpu: 145.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01835777515 DIIS: error= 4.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01835777515 IErMin= 1 ErrMin= 4.38D-03 ErrMax= 4.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-02 BMatP= 2.30D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.870 Goal= None Shift= 0.000 GapD= 0.870 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.11D-04 MaxDP=4.21D-02 OVMax= 3.87D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.11D-04 CP: 1.00D+00 E= -3496.06128675583 Delta-E= -0.042928980682 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06128675583 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-04 BMatP= 2.30D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.213D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.102D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=1.23D-02 DE=-4.29D-02 OVMax= 1.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.95D-05 CP: 9.99D-01 1.04D+00 E= -3496.06021140448 Delta-E= 0.001075351347 Rises=F Damp=F DIIS: error= 1.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06128675583 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 9.51D-04 IDIUse=3 WtCom= 1.86D-01 WtEn= 8.14D-01 Coeff-Com: -0.514D-01 0.680D+00 0.372D+00 Coeff-En: 0.000D+00 0.676D+00 0.324D+00 Coeff: -0.958D-02 0.677D+00 0.333D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=8.98D-03 DE= 1.08D-03 OVMax= 1.50D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 1.07D+00 4.36D-01 E= -3496.06229385914 Delta-E= -0.002082454659 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06229385914 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 9.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.234D-01 0.247D+00 0.153D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.246D+00 0.153D+00 0.624D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.54D-03 DE=-2.08D-03 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.52D-06 CP: 1.00D+00 1.08D+00 4.30D-01 7.62D-01 E= -3496.06231597021 Delta-E= -0.000022111066 Rises=F Damp=F DIIS: error= 7.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06231597021 IErMin= 5 ErrMin= 7.94D-05 ErrMax= 7.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 3.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.600D-01 0.454D-01 0.399D+00 0.503D+00 Coeff: -0.711D-02 0.600D-01 0.454D-01 0.399D+00 0.503D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=6.79D-04 DE=-2.21D-05 OVMax= 8.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.08D+00 4.39D-01 8.60D-01 6.80D-01 E= -3496.06232844852 Delta-E= -0.000012478313 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06232844852 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.765D-03 0.478D-02 0.113D+00 0.213D+00 0.669D+00 Coeff: -0.833D-03 0.765D-03 0.478D-02 0.113D+00 0.213D+00 0.669D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.16D-04 DE=-1.25D-05 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 1.08D+00 4.43D-01 8.76D-01 7.12D-01 CP: 7.58D-01 E= -3496.06232882914 Delta-E= -0.000000380620 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06232882914 IErMin= 7 ErrMin= 5.14D-06 ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 5.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-03-0.808D-02-0.369D-02 0.117D-01 0.550D-01 0.378D+00 Coeff-Com: 0.566D+00 Coeff: 0.469D-03-0.808D-02-0.369D-02 0.117D-01 0.550D-01 0.378D+00 Coeff: 0.566D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=4.00D-05 DE=-3.81D-07 OVMax= 8.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.08D+00 4.43D-01 8.80D-01 7.24D-01 CP: 8.38D-01 6.62D-01 E= -3496.06232893017 Delta-E= -0.000000101030 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06232893017 IErMin= 8 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.479D-02-0.260D-02-0.241D-02 0.148D-01 0.167D+00 Coeff-Com: 0.329D+00 0.500D+00 Coeff: 0.338D-03-0.479D-02-0.260D-02-0.241D-02 0.148D-01 0.167D+00 Coeff: 0.329D+00 0.500D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.99D-05 DE=-1.01D-07 OVMax= 3.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.08D+00 4.43D-01 8.81D-01 7.27D-01 CP: 8.45D-01 7.19D-01 7.22D-01 E= -3496.06232893999 Delta-E= -0.000000009821 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06232893999 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.119D-02-0.816D-03-0.401D-02-0.271D-02 0.219D-01 Coeff-Com: 0.835D-01 0.320D+00 0.583D+00 Coeff: 0.107D-03-0.119D-02-0.816D-03-0.401D-02-0.271D-02 0.219D-01 Coeff: 0.835D-01 0.320D+00 0.583D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=1.08D-05 DE=-9.82D-09 OVMax= 1.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.08D+00 4.43D-01 8.81D-01 7.28D-01 CP: 8.52D-01 7.32D-01 8.14D-01 7.04D-01 E= -3496.06232894200 Delta-E= -0.000000002014 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06232894200 IErMin=10 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.299D-04-0.113D-03-0.201D-02-0.354D-02-0.931D-02 Coeff-Com: 0.556D-02 0.122D+00 0.346D+00 0.541D+00 Coeff: 0.166D-04-0.299D-04-0.113D-03-0.201D-02-0.354D-02-0.931D-02 Coeff: 0.556D-02 0.122D+00 0.346D+00 0.541D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=3.18D-06 DE=-2.01D-09 OVMax= 5.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.08D+00 4.43D-01 8.82D-01 7.28D-01 CP: 8.52D-01 7.35D-01 8.33D-01 7.69D-01 6.86D-01 E= -3496.06232894237 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06232894237 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-05 0.152D-03 0.498D-04-0.636D-03-0.171D-02-0.848D-02 Coeff-Com: -0.817D-02 0.275D-01 0.125D+00 0.329D+00 0.537D+00 Coeff: -0.507D-05 0.152D-03 0.498D-04-0.636D-03-0.171D-02-0.848D-02 Coeff: -0.817D-02 0.275D-01 0.125D+00 0.329D+00 0.537D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=9.94D-07 DE=-3.69D-10 OVMax= 1.54D-06 SCF Done: E(RB3LYP) = -3496.06232894 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0075 KE= 3.470075943082D+03 PE=-2.599029142913D+04 EE= 1.011462906718D+04 Leave Link 502 at Thu Oct 23 08:08:38 2014, MaxMem= 1048576000 cpu: 2296.8 (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 08:08:39 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:08:39 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 08:09:55 2014, MaxMem= 1048576000 cpu: 603.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.97705255D+00 6.68009104D-01-1.92510847D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695900 -0.000965359 0.000624524 2 6 0.000284128 0.000216510 0.001166293 3 6 -0.001384270 -0.000817516 0.000474094 4 6 -0.000333129 -0.000207890 0.000062538 5 6 0.000103736 -0.000184874 -0.000480547 6 1 -0.000464823 0.000435120 -0.000700429 7 1 -0.000252725 0.000475132 -0.000131173 8 1 -0.000173185 0.000070146 0.000109916 9 1 -0.000058029 -0.000767392 0.000416568 10 8 -0.000260086 0.000334969 -0.000087782 11 8 -0.000208670 0.000125474 -0.000258757 12 8 0.000410667 0.000278189 -0.001529818 13 1 0.000128149 0.001191020 -0.000243449 14 8 0.001028699 -0.000405274 -0.000079742 15 1 -0.000459412 0.000435221 -0.000264855 16 6 0.002142852 0.000813359 -0.002412543 17 8 -0.001540134 -0.000469381 0.001883826 18 8 -0.000184585 0.000098426 0.001158138 19 6 -0.000736776 0.000163358 -0.000160188 20 1 -0.000073043 -0.000041847 -0.000046392 21 1 0.000089534 -0.000172540 0.000236398 22 1 0.000693151 -0.000414913 0.000487175 23 6 0.004400082 0.002465457 0.003954423 24 6 0.001281773 0.000617164 0.001064812 25 6 0.002160061 -0.000197918 -0.000193624 26 6 -0.000199853 -0.000353925 0.000416430 27 6 -0.001675699 -0.000673275 -0.001629338 28 1 0.000949485 -0.000120995 -0.000400342 29 1 0.000130310 0.000393386 0.000343615 30 1 0.000019425 0.000315622 -0.000656566 31 1 -0.000510929 0.000017635 0.000018148 32 1 -0.000790323 -0.000522726 -0.000087471 33 8 0.000006260 -0.002392995 0.000078801 34 8 -0.001091792 -0.000707361 -0.000109490 35 8 0.000883263 0.000015479 -0.000005463 36 1 -0.000672428 0.001753678 -0.000389566 37 8 -0.000646641 0.000527985 0.000167722 38 1 0.000097885 0.000666610 -0.000342301 39 6 -0.008900553 -0.002388425 0.000161914 40 8 0.001786304 0.000987364 -0.002486629 41 8 0.002364110 -0.000792146 0.002726217 42 6 -0.001347574 -0.002630478 -0.001700190 43 6 0.000679220 -0.000065413 -0.000206799 44 6 -0.000344214 0.001217915 -0.000165446 45 6 -0.001058951 -0.000060270 -0.000279030 46 6 0.001544851 -0.000827093 0.000113442 47 1 -0.000573680 0.001059919 0.000161189 48 1 -0.000003691 -0.000793962 -0.000235800 49 1 -0.000063653 -0.000269037 -0.000579576 50 1 -0.000229514 0.000505774 -0.000950926 51 1 0.000086449 -0.000242974 0.000164637 52 8 -0.001913872 -0.000331247 0.002492550 53 8 -0.000844059 -0.000600469 -0.001396802 54 8 -0.000183620 -0.000568399 -0.000573271 55 1 -0.000207249 0.000217425 0.000230925 56 8 -0.000768016 -0.000176680 0.001178940 57 1 0.000553305 -0.000055368 -0.000443305 58 6 0.010382561 0.008057819 0.007683038 59 8 -0.001011589 -0.001327972 -0.002686850 60 8 -0.004496025 -0.003936396 -0.002403994 61 6 -0.000045634 0.000034205 -0.000842138 62 1 -0.000132754 -0.000317552 -0.000177049 63 1 0.000494310 -0.000869084 -0.000868716 64 1 0.000363472 0.000346842 -0.000439722 65 6 -0.001312585 0.001555372 -0.000504150 66 6 -0.000123201 -0.000079519 0.000059784 67 6 -0.000146629 0.000129071 0.000570514 68 6 -0.000240317 -0.000340236 -0.000046122 69 6 -0.000160025 0.000752773 0.001390080 70 1 0.000281907 -0.000027875 -0.000242926 71 1 -0.000207871 0.000049138 -0.000124925 72 1 0.000171100 -0.000364449 0.000046270 73 1 0.000105592 -0.000395156 -0.000231293 74 1 0.000059785 0.000342054 0.000050640 75 8 0.000243730 0.000547388 0.000571319 76 8 0.000601864 0.000120309 -0.000531512 77 1 -0.000489257 -0.000260298 0.000168414 78 8 0.000650652 0.000096497 0.000280259 79 1 -0.000570820 -0.000034854 -0.000287479 80 8 0.000082516 0.001096000 0.001772127 81 1 -0.000202454 -0.000553217 -0.000831206 82 6 0.001507783 -0.005832967 0.001987523 83 8 -0.000084680 0.001424136 -0.000968491 84 8 -0.000832187 0.002272170 -0.001022924 85 6 0.000130428 0.000189168 -0.000323851 86 1 0.000048114 -0.000031028 -0.000015453 87 1 0.000017830 0.000076317 0.000085703 88 1 -0.000073552 -0.000027561 0.000131040 89 6 -0.000654946 -0.000177680 -0.000603801 90 1 0.000112030 0.000012123 -0.000185242 91 1 0.000089170 0.000154907 -0.000093725 92 1 -0.000021037 -0.000088088 0.000195195 93 19 0.002490100 0.001227450 -0.002225967 ------------------------------------------------------------------- Cartesian Forces: Max 0.010382561 RMS 0.001490706 Leave Link 716 at Thu Oct 23 08:09:55 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 0.007366265 RMS 0.000954719 Search for a local minimum. Step number 23 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95472D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -5.04D-04 DEPred=-2.87D-03 R= 1.75D-01 Trust test= 1.75D-01 RLast= 4.43D-01 DXMaxT set to 9.57D-01 ITU= 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00105 0.00331 0.00344 0.00461 0.00500 Eigenvalues --- 0.00521 0.00575 0.00642 0.00696 0.00810 Eigenvalues --- 0.00864 0.00950 0.01125 0.01182 0.01226 Eigenvalues --- 0.01298 0.01336 0.01436 0.01463 0.01482 Eigenvalues --- 0.01505 0.01524 0.01531 0.01558 0.01568 Eigenvalues --- 0.01590 0.01595 0.01628 0.01634 0.01658 Eigenvalues --- 0.01661 0.01693 0.01715 0.01731 0.01971 Eigenvalues --- 0.02007 0.02173 0.02237 0.02253 0.02382 Eigenvalues --- 0.02403 0.02661 0.02930 0.02947 0.02985 Eigenvalues --- 0.03223 0.03234 0.03388 0.03608 0.03676 Eigenvalues --- 0.04009 0.04043 0.04201 0.04323 0.04389 Eigenvalues --- 0.04442 0.04506 0.04546 0.04616 0.04637 Eigenvalues --- 0.04704 0.04799 0.04813 0.04846 0.04881 Eigenvalues --- 0.04927 0.04964 0.05033 0.05129 0.05265 Eigenvalues --- 0.05351 0.05373 0.05459 0.05560 0.05632 Eigenvalues --- 0.05803 0.05841 0.06071 0.06171 0.06234 Eigenvalues --- 0.06275 0.06287 0.06424 0.06549 0.06565 Eigenvalues --- 0.06745 0.06804 0.06806 0.06935 0.07062 Eigenvalues --- 0.07063 0.07134 0.07190 0.07265 0.07366 Eigenvalues --- 0.07409 0.07566 0.07744 0.07768 0.07921 Eigenvalues --- 0.07971 0.08363 0.08535 0.08905 0.09171 Eigenvalues --- 0.09296 0.09587 0.09878 0.10308 0.10351 Eigenvalues --- 0.10387 0.10502 0.10654 0.10790 0.10820 Eigenvalues --- 0.10952 0.11052 0.11455 0.11609 0.12272 Eigenvalues --- 0.12466 0.13165 0.13335 0.13692 0.13819 Eigenvalues --- 0.14367 0.14804 0.14995 0.15269 0.15554 Eigenvalues --- 0.15861 0.15927 0.15976 0.15984 0.15989 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16015 0.16036 0.16055 Eigenvalues --- 0.16104 0.16314 0.16502 0.16787 0.17011 Eigenvalues --- 0.17147 0.17452 0.17626 0.18035 0.18307 Eigenvalues --- 0.18771 0.19311 0.19679 0.19916 0.20213 Eigenvalues --- 0.20601 0.20742 0.21062 0.21930 0.23169 Eigenvalues --- 0.23598 0.24417 0.24661 0.24768 0.24861 Eigenvalues --- 0.24981 0.25001 0.25027 0.25120 0.25342 Eigenvalues --- 0.25440 0.25591 0.25823 0.25940 0.26288 Eigenvalues --- 0.26468 0.26682 0.26772 0.26909 0.27024 Eigenvalues --- 0.27504 0.28264 0.28800 0.28883 0.29174 Eigenvalues --- 0.29628 0.30188 0.30935 0.31445 0.31461 Eigenvalues --- 0.31493 0.31538 0.31576 0.31623 0.31727 Eigenvalues --- 0.31732 0.31808 0.31816 0.31892 0.31912 Eigenvalues --- 0.31923 0.31951 0.32002 0.32037 0.32111 Eigenvalues --- 0.32560 0.33499 0.33709 0.34002 0.34054 Eigenvalues --- 0.34088 0.34163 0.34199 0.34223 0.34226 Eigenvalues --- 0.34238 0.34271 0.34376 0.34445 0.34463 Eigenvalues --- 0.34863 0.37204 0.38988 0.39366 0.39873 Eigenvalues --- 0.39928 0.40346 0.40885 0.41148 0.41332 Eigenvalues --- 0.41965 0.42288 0.42489 0.42629 0.43166 Eigenvalues --- 0.43374 0.43927 0.44097 0.44416 0.44606 Eigenvalues --- 0.44871 0.45101 0.45171 0.45623 0.45759 Eigenvalues --- 0.46535 0.48136 0.49922 0.51489 0.53882 Eigenvalues --- 0.53965 0.55120 0.55641 0.56321 0.56675 Eigenvalues --- 0.56926 0.57526 0.57700 0.57815 0.58025 Eigenvalues --- 0.58102 0.58481 0.60626 0.86635 0.94840 Eigenvalues --- 0.96915 0.96968 1.01064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.29397790D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.04D-04 SmlDif= 1.00D-05 RMS Error= 0.3354030435D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.55858 0.44142 Iteration 1 RMS(Cart)= 0.21817851 RMS(Int)= 0.02718203 Iteration 2 RMS(Cart)= 0.06582738 RMS(Int)= 0.00728372 Iteration 3 RMS(Cart)= 0.02352926 RMS(Int)= 0.00080585 Iteration 4 RMS(Cart)= 0.00097107 RMS(Int)= 0.00067130 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00067130 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067130 ITry= 1 IFail=0 DXMaxC= 2.03D+00 DCOld= 1.00D+10 DXMaxT= 9.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53060 0.00076 0.00011 0.00107 0.00135 2.53194 R2 2.59499 -0.00043 0.00019 0.00107 0.00386 2.59886 R3 2.85940 0.00043 -0.00025 0.00487 0.00524 2.86464 R4 2.88578 0.00190 0.00399 -0.00147 0.00235 2.88813 R5 2.06022 0.00076 0.00182 0.00034 0.00216 2.06238 R6 2.71967 -0.00007 0.00108 0.00206 0.00391 2.72358 R7 2.66141 -0.00033 0.00173 -0.00243 -0.00069 2.66072 R8 2.90719 -0.00041 0.00018 -0.00275 -0.00303 2.90416 R9 2.07194 0.00062 0.00090 0.00263 0.00353 2.07547 R10 2.69401 0.00183 -0.00062 -0.00120 -0.00183 2.69218 R11 2.84173 0.00031 0.00076 -0.00106 -0.00066 2.84106 R12 2.07004 0.00055 0.00079 0.00330 0.00409 2.07413 R13 2.70316 -0.00039 -0.00070 0.00289 0.00219 2.70535 R14 2.04845 0.00020 0.00057 0.00119 0.00176 2.05021 R15 5.45843 0.00073 0.01234 -0.22058 -0.20788 5.25055 R16 2.69283 -0.00011 -0.00016 -0.00451 -0.00477 2.68806 R17 5.28234 0.00083 0.01624 -0.16620 -0.14978 5.13256 R18 1.84178 0.00010 -0.00081 -0.00328 -0.00410 1.83768 R19 1.83260 -0.00043 -0.00050 -0.00182 -0.00232 1.83028 R20 2.56077 -0.00089 0.00041 -0.00290 -0.00123 2.55954 R21 2.27747 0.00049 0.00006 0.00069 0.00075 2.27822 R22 2.72234 -0.00014 -0.00085 -0.00257 -0.00308 2.71926 R23 7.25275 0.00119 -0.02684 0.31522 0.28655 7.53930 R24 2.06720 0.00003 0.00011 0.00023 0.00034 2.06754 R25 2.06133 -0.00005 0.00010 -0.00056 -0.00045 2.06088 R26 2.06742 -0.00013 -0.00012 -0.00054 -0.00049 2.06692 R27 6.83724 0.00008 -0.01581 0.23406 0.21815 7.05539 R28 2.91237 -0.00115 0.00325 0.00610 0.00906 2.92143 R29 2.06381 0.00066 0.00130 -0.00193 -0.00064 2.06317 R30 2.71444 -0.00021 0.00432 -0.00600 -0.00187 2.71257 R31 2.89231 -0.00101 0.00131 -0.00393 -0.00262 2.88969 R32 2.89786 -0.00218 -0.00108 0.00214 0.00102 2.89889 R33 2.07165 0.00016 0.00080 0.00198 0.00278 2.07442 R34 2.69305 0.00024 -0.00069 -0.00282 -0.00350 2.68955 R35 2.67899 -0.00072 -0.00229 -0.00214 -0.00443 2.67456 R36 2.93828 0.00148 0.00234 -0.00268 -0.00039 2.93789 R37 2.08060 0.00007 0.00051 0.00023 0.00074 2.08133 R38 2.66897 -0.00028 -0.00072 -0.00294 -0.00366 2.66531 R39 2.92634 -0.00090 -0.00364 0.00022 -0.00342 2.92292 R40 2.07617 0.00030 0.00081 0.00120 0.00201 2.07819 R41 2.67504 -0.00005 -0.00033 -0.00069 -0.00101 2.67403 R42 2.07187 0.00040 0.00015 0.00307 0.00322 2.07510 R43 5.68507 -0.00010 0.01784 -0.17882 -0.16082 5.52425 R44 2.71692 -0.00010 -0.00138 0.00362 0.00224 2.71916 R45 1.85912 -0.00102 -0.00165 -0.00251 -0.00415 1.85496 R46 1.83465 -0.00071 -0.00080 -0.00118 -0.00198 1.83267 R47 2.49868 0.00309 0.00331 0.00004 0.00335 2.50203 R48 2.31161 -0.00009 -0.00068 0.00295 0.00226 2.31388 R49 2.74119 0.00039 -0.00035 0.00055 0.00020 2.74139 R50 2.91720 0.00084 0.00137 0.00124 0.00278 2.91998 R51 2.06568 0.00019 0.00075 0.00122 0.00197 2.06765 R52 2.68818 0.00000 0.00026 0.00428 0.00451 2.69270 R53 2.89639 -0.00275 -0.00301 -0.00277 -0.00579 2.89060 R54 2.92831 0.00101 0.00101 0.01026 0.01111 2.93942 R55 2.06255 0.00030 0.00131 -0.00199 -0.00068 2.06187 R56 2.71195 -0.00046 -0.00180 0.00577 0.00382 2.71577 R57 2.65863 -0.00097 0.00075 -0.00566 -0.00490 2.65373 R58 2.90650 -0.00043 -0.00031 -0.00365 -0.00398 2.90252 R59 2.07408 0.00068 0.00088 0.00250 0.00338 2.07746 R60 2.66984 -0.00016 -0.00042 0.00040 -0.00002 2.66982 R61 2.96119 -0.00073 0.00023 0.00467 0.00509 2.96628 R62 2.06205 0.00059 0.00122 0.00221 0.00343 2.06548 R63 2.69702 0.00051 -0.00108 -0.00139 -0.00247 2.69455 R64 2.05093 0.00108 0.00213 0.00113 0.00326 2.05419 R65 2.70307 0.00049 0.00015 0.00287 0.00302 2.70609 R66 1.84870 -0.00013 -0.00134 0.00084 -0.00051 1.84820 R67 1.83896 -0.00061 -0.00099 -0.00179 -0.00278 1.83617 R68 2.53819 -0.00414 0.00096 -0.00612 -0.00516 2.53303 R69 2.30801 -0.00002 -0.00073 0.00128 0.00055 2.30856 R70 2.74412 -0.00100 -0.00146 -0.00954 -0.01100 2.73312 R71 2.06048 -0.00005 0.00003 -0.00057 -0.00054 2.05994 R72 2.05365 0.00114 0.00112 0.00292 0.00404 2.05769 R73 2.05981 0.00021 0.00032 0.00054 0.00086 2.06066 R74 2.89145 -0.00001 0.00138 -0.00230 -0.00092 2.89053 R75 2.07638 0.00009 0.00086 0.00008 0.00094 2.07732 R76 2.70172 0.00057 -0.00022 0.00042 0.00020 2.70191 R77 2.89464 0.00064 -0.00022 0.00369 0.00347 2.89811 R78 2.90261 0.00031 0.00081 0.00212 0.00294 2.90554 R79 2.06830 0.00034 0.00069 0.00135 0.00203 2.07034 R80 2.67886 -0.00013 -0.00043 -0.00076 -0.00119 2.67767 R81 2.66859 -0.00011 -0.00061 -0.00051 -0.00112 2.66747 R82 2.91066 0.00041 0.00064 0.00205 0.00269 2.91335 R83 2.06967 0.00025 0.00069 0.00060 0.00129 2.07095 R84 2.66576 0.00000 -0.00024 0.00005 -0.00019 2.66557 R85 2.91691 0.00128 -0.00038 0.00728 0.00690 2.92381 R86 2.07003 0.00028 0.00089 0.00083 0.00172 2.07175 R87 2.67857 0.00018 -0.00046 -0.00233 -0.00279 2.67578 R88 2.07415 0.00041 0.00058 0.00157 0.00216 2.07630 R89 1.83569 -0.00057 -0.00082 -0.00118 -0.00201 1.83368 R90 1.83934 -0.00062 -0.00075 -0.00117 -0.00192 1.83742 R91 1.83635 0.00018 -0.00073 0.00023 -0.00050 1.83585 R92 2.51793 0.00072 0.00100 0.00181 0.00281 2.52074 R93 2.30129 0.00016 0.00001 -0.00006 -0.00005 2.30124 R94 2.72948 0.00014 -0.00081 -0.00131 -0.00211 2.72737 R95 2.06429 -0.00003 0.00007 0.00009 0.00016 2.06445 R96 2.05804 0.00004 0.00012 0.00021 0.00033 2.05836 R97 2.06410 0.00000 0.00009 0.00013 0.00022 2.06432 R98 2.05621 0.00018 0.00031 0.00039 0.00070 2.05692 R99 2.06341 -0.00004 -0.00010 0.00025 0.00014 2.06355 R100 2.06294 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-0.00002 -0.00118 -3.07815 D282 1.11898 0.00036 -0.00047 0.00637 0.00590 1.12488 D283 -3.08318 0.00009 -0.00158 0.00511 0.00353 -3.07965 D284 -1.03394 -0.00034 -0.00139 0.00070 -0.00069 -1.03462 D285 -3.11043 0.00040 -0.00009 0.00779 0.00769 -3.10274 D286 -1.02941 0.00012 -0.00120 0.00652 0.00532 -1.02408 D287 1.01984 -0.00031 -0.00101 0.00212 0.00110 1.02094 D288 -0.90654 -0.00011 -0.00027 0.00293 0.00266 -0.90388 D289 1.27159 -0.00010 -0.00035 0.00200 0.00165 1.27324 D290 -2.93777 -0.00005 -0.00040 0.00420 0.00381 -2.93396 D291 -1.15085 0.00036 -0.00179 0.00483 0.00305 -1.14780 D292 0.93404 -0.00022 -0.00034 -0.00374 -0.00408 0.92996 D293 3.02732 -0.00016 -0.00056 -0.00222 -0.00279 3.02453 D294 3.05072 0.00041 -0.00184 0.00987 0.00805 3.05877 D295 -1.14757 -0.00017 -0.00038 0.00130 0.00092 -1.14665 D296 0.94571 -0.00010 -0.00060 0.00282 0.00222 0.94792 D297 1.02556 0.00021 -0.00084 0.00799 0.00715 1.03271 D298 3.11045 -0.00037 0.00062 -0.00059 0.00002 3.11048 D299 -1.07945 -0.00031 0.00040 0.00093 0.00132 -1.07814 D300 0.78138 0.00072 -0.01364 0.08703 0.07339 0.85477 D301 -1.36394 0.00057 -0.01465 0.08520 0.07054 -1.29340 D302 2.86176 0.00046 -0.01301 0.08124 0.06824 2.93000 D303 -3.13594 0.00121 0.00854 0.04505 0.05333 -3.08261 D304 0.06457 -0.00108 -0.01014 -0.03414 -0.04401 0.02055 D305 1.05449 -0.00002 -0.00003 0.00063 0.00059 1.05508 D306 3.13999 0.00001 -0.00003 0.00099 0.00096 3.14095 D307 -1.05535 -0.00002 -0.00008 0.00066 0.00058 -1.05477 Item Value Threshold Converged? Maximum Force 0.007366 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 2.033347 0.001800 NO RMS Displacement 0.249717 0.001200 NO Predicted change in Energy=-3.424339D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:09:55 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.580445 0.882788 1.712917 2 6 0 -5.269539 -0.284692 -0.380537 3 6 0 -6.135402 0.824162 -0.977639 4 6 0 -7.316603 1.090670 -0.031308 5 6 0 -6.794290 1.325858 1.358715 6 1 0 -6.537636 0.489050 -1.943120 7 1 0 -7.830978 1.993096 -0.385893 8 1 0 -7.387011 1.901079 2.062181 9 1 0 -5.806918 -1.228119 -0.269879 10 8 0 -4.759184 0.137744 0.899427 11 8 0 -4.063735 -0.419368 -1.094914 12 8 0 -5.377796 2.023930 -1.104874 13 1 0 -4.759508 1.933106 -1.849958 14 8 0 -8.207002 -0.025182 -0.138842 15 1 0 -8.377381 -0.366909 0.751250 16 6 0 -4.849567 1.090147 3.024705 17 8 0 -4.499090 2.346321 3.390392 18 8 0 -4.466502 0.146991 3.670575 19 6 0 -5.099807 3.549096 2.877458 20 1 0 -6.060404 3.727639 3.369818 21 1 0 -4.408307 4.349252 3.143768 22 1 0 -5.244615 3.518478 1.793750 23 6 0 -2.550542 -0.776659 -2.799215 24 6 0 -1.478983 -1.494500 -0.736679 25 6 0 -1.996096 -2.876516 -1.156031 26 6 0 -3.470886 -2.778619 -1.638105 27 6 0 -3.821121 -1.356966 -2.136757 28 1 0 -2.153256 -1.481792 -3.531981 29 1 0 -1.974781 -3.516099 -0.259624 30 1 0 -3.556525 -3.457926 -2.498693 31 1 0 -4.667898 -1.401609 -2.834457 32 1 0 -2.060857 -1.159072 0.131618 33 8 0 -1.591237 -0.515692 -1.763798 34 8 0 -0.140082 -1.573115 -0.284702 35 8 0 -1.218352 -3.423498 -2.197765 36 1 0 -0.326382 -3.611597 -1.833683 37 8 0 -4.404912 -3.094942 -0.623288 38 1 0 -4.362878 -4.047338 -0.445255 39 6 0 -2.820053 0.579916 -3.451433 40 8 0 -3.289196 0.439053 -4.681508 41 8 0 -2.735266 1.650241 -2.862794 42 6 0 1.709322 -0.110592 -0.001468 43 6 0 3.591179 -1.496536 0.330652 44 6 0 3.375845 -1.865968 -1.164889 45 6 0 1.908996 -2.185572 -1.489451 46 6 0 0.972814 -1.020317 -1.010212 47 1 0 2.408947 0.537583 -0.537718 48 1 0 3.983628 -2.756667 -1.378919 49 1 0 1.847053 -2.275378 -2.576999 50 1 0 0.632905 -0.422324 -1.851939 51 1 0 3.806933 -2.373948 0.942279 52 8 0 2.401828 -0.946963 0.921192 53 8 0 4.638091 -0.562792 0.394962 54 8 0 3.715712 -0.790065 -2.015151 55 1 0 4.664366 -0.607444 -1.862721 56 8 0 1.492676 -3.449909 -0.978276 57 1 0 1.128887 -3.300977 -0.089681 58 6 0 0.649398 0.809821 0.606146 59 8 0 0.047971 0.617924 1.788596 60 8 0 0.161652 1.650330 -0.134155 61 6 0 0.441768 -0.345516 2.792838 62 1 0 -0.359734 -0.305113 3.530552 63 1 0 0.518851 -1.342229 2.361230 64 1 0 1.384159 -0.051124 3.255794 65 6 0 6.984823 -0.189726 0.740290 66 6 0 6.636087 1.878751 1.868137 67 6 0 5.341727 1.376955 2.529110 68 6 0 5.380678 -0.156612 2.682167 69 6 0 5.707853 -0.804457 1.315741 70 1 0 7.813256 -0.449808 1.414421 71 1 0 4.513484 1.635814 1.859781 72 1 0 6.166017 -0.420784 3.400068 73 1 0 5.855220 -1.886050 1.440861 74 1 0 6.548234 2.939938 1.610360 75 8 0 6.888458 1.232736 0.632518 76 8 0 7.666945 1.662578 2.807876 77 1 0 8.464683 2.125138 2.505855 78 8 0 5.098022 2.054918 3.741812 79 1 0 5.913281 1.987227 4.267335 80 8 0 4.178253 -0.684957 3.211298 81 1 0 3.444684 -0.303002 2.701612 82 6 0 7.360849 -0.687847 -0.660586 83 8 0 8.609004 -0.321429 -0.955853 84 8 0 6.636211 -1.291609 -1.430860 85 6 0 9.075985 -0.657456 -2.279494 86 1 0 8.449458 -0.176041 -3.033932 87 1 0 10.097121 -0.281389 -2.327382 88 1 0 9.052888 -1.739888 -2.424847 89 6 0 -3.678769 1.650194 -5.378537 90 1 0 -4.075339 1.310976 -6.333754 91 1 0 -4.440319 2.184457 -4.806666 92 1 0 -2.803803 2.287472 -5.519345 93 19 0 -2.608573 1.620596 -0.047107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934490 0.0260383 0.0232152 Leave Link 202 at Thu Oct 23 08:09:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8916.6049988427 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:09:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 1.01D-03 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 763 776 778 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:09:58 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:09:58 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.015846 -0.022175 -0.004464 Rot= 0.999998 0.000229 0.001769 -0.000016 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83496960434 Leave Link 401 at Thu Oct 23 08:10:17 2014, MaxMem= 1048576000 cpu: 145.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.67062033630 DIIS: error= 8.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.67062033630 IErMin= 1 ErrMin= 8.82D-03 ErrMax= 8.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.868 Goal= None Shift= 0.000 GapD= 0.868 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.89D-04 MaxDP=1.10D-01 OVMax= 1.00D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.87D-04 CP: 9.96D-01 E= -3496.05020900793 Delta-E= -0.379588671634 Rises=F Damp=F DIIS: error= 3.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.05020900793 IErMin= 2 ErrMin= 3.11D-03 ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 2.03D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 Coeff-Com: 0.669D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.648D-02 0.994D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=3.75D-02 DE=-3.80D-01 OVMax= 4.05D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-04 CP: 9.95D-01 1.04D+00 E= -3496.04517665794 Delta-E= 0.005032349996 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.05020900793 IErMin= 2 ErrMin= 3.11D-03 ErrMax= 3.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 1.03D-02 IDIUse=3 WtCom= 1.39D-01 WtEn= 8.61D-01 Coeff-Com: -0.494D-01 0.620D+00 0.430D+00 Coeff-En: 0.000D+00 0.603D+00 0.397D+00 Coeff: -0.685D-02 0.605D+00 0.402D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=2.58D-02 DE= 5.03D-03 OVMax= 2.40D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.51D-05 CP: 9.95D-01 1.07D+00 4.76D-01 E= -3496.06038882331 Delta-E= -0.015212165370 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06038882331 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.156D-01 0.143D+00 0.140D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.155D-01 0.142D+00 0.140D+00 0.734D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=2.12D-03 DE=-1.52D-02 OVMax= 2.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.95D-01 1.08D+00 5.04D-01 8.65D-01 E= -3496.06050670834 Delta-E= -0.000117885036 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06050670834 IErMin= 5 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.487D-02 0.334D-01 0.473D-01 0.407D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.832D-01 0.917D+00 Coeff: -0.486D-02 0.334D-01 0.473D-01 0.407D+00 0.517D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=9.11D-04 DE=-1.18D-04 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-06 CP: 9.95D-01 1.08D+00 5.07D-01 9.30D-01 6.84D-01 E= -3496.06053877845 Delta-E= -0.000032070109 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06053877845 IErMin= 6 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-06 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-03-0.138D-02 0.871D-02 0.150D+00 0.335D+00 0.509D+00 Coeff: -0.753D-03-0.138D-02 0.871D-02 0.150D+00 0.335D+00 0.509D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=4.85D-04 DE=-3.21D-05 OVMax= 7.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 9.95D-01 1.08D+00 5.10D-01 9.43D-01 7.38D-01 CP: 5.92D-01 E= -3496.06054518903 Delta-E= -0.000006410579 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06054518903 IErMin= 7 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-03-0.744D-02-0.341D-02 0.212D-01 0.117D+00 0.317D+00 Coeff-Com: 0.555D+00 Coeff: 0.402D-03-0.744D-02-0.341D-02 0.212D-01 0.117D+00 0.317D+00 Coeff: 0.555D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.41D-04 DE=-6.41D-06 OVMax= 2.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 9.95D-01 1.08D+00 5.10D-01 9.47D-01 7.58D-01 CP: 6.70D-01 6.21D-01 E= -3496.06054620264 Delta-E= -0.000001013606 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06054620264 IErMin= 8 ErrMin= 5.93D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.385D-02-0.252D-02 0.249D-03 0.361D-01 0.127D+00 Coeff-Com: 0.286D+00 0.557D+00 Coeff: 0.267D-03-0.385D-02-0.252D-02 0.249D-03 0.361D-01 0.127D+00 Coeff: 0.286D+00 0.557D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=5.35D-05 DE=-1.01D-06 OVMax= 6.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 9.95D-01 1.08D+00 5.10D-01 9.48D-01 7.61D-01 CP: 6.83D-01 6.83D-01 7.52D-01 E= -3496.06054625442 Delta-E= -0.000000051787 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06054625442 IErMin= 9 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.843D-04-0.898D-03-0.895D-03-0.375D-02-0.368D-03 0.168D-01 Coeff-Com: 0.679D-01 0.340D+00 0.581D+00 Coeff: 0.843D-04-0.898D-03-0.895D-03-0.375D-02-0.368D-03 0.168D-01 Coeff: 0.679D-01 0.340D+00 0.581D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.11D-05 DE=-5.18D-08 OVMax= 2.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.95D-01 1.08D+00 5.10D-01 9.48D-01 7.63D-01 CP: 6.88D-01 6.94D-01 8.41D-01 7.12D-01 E= -3496.06054626574 Delta-E= -0.000000011321 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06054626574 IErMin=10 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04-0.476D-04-0.213D-03-0.211D-02-0.441D-02-0.526D-02 Coeff-Com: 0.550D-02 0.132D+00 0.344D+00 0.530D+00 Coeff: 0.167D-04-0.476D-04-0.213D-03-0.211D-02-0.441D-02-0.526D-02 Coeff: 0.550D-02 0.132D+00 0.344D+00 0.530D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=1.00D-05 DE=-1.13D-08 OVMax= 1.52D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 9.95D-01 1.08D+00 5.10D-01 9.49D-01 7.63D-01 CP: 6.88D-01 6.95D-01 8.63D-01 7.71D-01 6.63D-01 E= -3496.06054626787 Delta-E= -0.000000002128 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06054626787 IErMin=11 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-05 0.131D-03 0.175D-04-0.749D-03-0.288D-02-0.643D-02 Coeff-Com: -0.827D-02 0.287D-01 0.129D+00 0.359D+00 0.501D+00 Coeff: -0.382D-05 0.131D-03 0.175D-04-0.749D-03-0.288D-02-0.643D-02 Coeff: -0.827D-02 0.287D-01 0.129D+00 0.359D+00 0.501D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=2.89D-06 DE=-2.13D-09 OVMax= 4.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 9.95D-01 1.08D+00 5.10D-01 9.49D-01 7.63D-01 CP: 6.88D-01 6.97D-01 8.69D-01 7.87D-01 7.33D-01 CP: 5.98D-01 E= -3496.06054626816 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.06054626816 IErMin=12 ErrMin= 6.78D-08 ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.595D-04 0.248D-04-0.171D-03-0.899D-03-0.236D-02 Coeff-Com: -0.413D-02 0.696D-03 0.259D-01 0.112D+00 0.224D+00 0.645D+00 Coeff: -0.289D-05 0.595D-04 0.248D-04-0.171D-03-0.899D-03-0.236D-02 Coeff: -0.413D-02 0.696D-03 0.259D-01 0.112D+00 0.224D+00 0.645D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=6.38D-07 DE=-2.87D-10 OVMax= 8.82D-07 SCF Done: E(RB3LYP) = -3496.06054627 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0075 KE= 3.470066575139D+03 PE=-2.600445705542D+04 EE= 1.012172493517D+04 Leave Link 502 at Thu Oct 23 08:15:36 2014, MaxMem= 1048576000 cpu: 2544.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:15:36 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:15:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:16:53 2014, MaxMem= 1048576000 cpu: 607.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.23860489D+00 7.14948297D-01-1.85180697D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685565 -0.000032588 0.000402510 2 6 0.001243903 -0.000071453 0.000870934 3 6 -0.002107438 -0.002605162 -0.000177146 4 6 -0.000946074 0.000800477 -0.000624208 5 6 0.000952201 -0.000243809 0.000571929 6 1 0.000532335 0.000647036 0.000158832 7 1 -0.000177171 -0.000092721 0.000447764 8 1 0.000072843 -0.000220041 -0.000054263 9 1 0.000494100 0.000055211 -0.000203880 10 8 -0.003866940 -0.000808691 0.001349371 11 8 -0.001898873 0.001926891 0.001914177 12 8 0.001857589 0.002371596 -0.000170895 13 1 -0.002332415 -0.000858939 -0.002635674 14 8 0.001742432 0.000466899 -0.001043632 15 1 -0.000793522 0.000007012 0.000673825 16 6 -0.000134681 0.000822493 0.000533297 17 8 -0.001711971 -0.002014175 0.001124473 18 8 0.000423566 0.000564828 -0.000960861 19 6 -0.000428977 0.000279768 -0.000712487 20 1 0.000004657 -0.000091176 0.000000000 21 1 -0.000090956 0.000028685 0.000056306 22 1 0.000457836 -0.000673496 0.000128006 23 6 0.006046868 0.002709009 0.003494380 24 6 0.001291547 0.000048905 0.000175912 25 6 -0.000650371 0.000220454 0.000338332 26 6 0.000547387 0.000707047 0.000213183 27 6 -0.000643236 -0.002321947 -0.004984188 28 1 0.000509092 -0.001051222 -0.001321834 29 1 -0.000238828 0.000584862 0.000205339 30 1 -0.000041153 0.000542502 0.000057360 31 1 0.001346521 0.000573638 0.000366369 32 1 0.000468751 -0.000893685 0.000395179 33 8 -0.000400718 -0.005227319 -0.002861191 34 8 0.000252127 0.000185645 0.000941507 35 8 0.000277369 0.000423442 -0.000181350 36 1 0.001766712 0.000221427 -0.001536317 37 8 -0.000774263 0.000474025 0.000140654 38 1 -0.000002030 -0.000306730 0.000188176 39 6 -0.008960586 0.004392626 0.008028595 40 8 0.002067489 -0.002077290 -0.002736583 41 8 -0.001081954 -0.003712393 -0.002645793 42 6 0.000274893 0.002095734 0.000550059 43 6 0.001496257 0.001458265 0.000249577 44 6 0.001058376 -0.001926819 0.001178403 45 6 -0.001604402 0.002050013 -0.001246684 46 6 -0.001053351 -0.000705123 -0.001286044 47 1 -0.000100488 -0.000923945 0.000015503 48 1 -0.000106852 0.001012749 -0.000227539 49 1 -0.000261693 0.000667502 0.000218933 50 1 -0.001393796 -0.000303277 0.000107611 51 1 0.000675802 -0.000938648 -0.000339435 52 8 0.001660666 0.003893180 0.000140994 53 8 -0.002572155 -0.002286691 0.000828140 54 8 0.002607107 -0.000150002 -0.001181293 55 1 -0.001421479 -0.001720472 0.000645066 56 8 -0.001565436 -0.000396848 0.000187901 57 1 0.000991003 0.000804753 0.000990978 58 6 -0.011716641 -0.008506855 -0.003630444 59 8 0.003558590 0.003551310 -0.000274715 60 8 0.002711038 0.004093198 0.002235848 61 6 -0.000397212 -0.001951236 0.000943946 62 1 0.000253272 -0.000103320 0.000437676 63 1 0.000018337 0.000609533 0.000496102 64 1 -0.000318868 0.000016298 0.000662675 65 6 0.002352883 -0.002253500 0.001591798 66 6 -0.000012714 0.000473758 -0.000017337 67 6 0.000317788 0.000278707 0.000218193 68 6 -0.000913415 -0.000698222 -0.000435506 69 6 0.000926078 0.001042981 0.000566571 70 1 -0.000138235 0.000384488 -0.000087305 71 1 0.000113993 0.000064912 0.000113594 72 1 -0.000078653 -0.000506362 -0.000817125 73 1 -0.000751520 0.000350580 0.000350565 74 1 0.000097081 -0.000283072 0.000074624 75 8 -0.000561628 -0.000251117 -0.000940489 76 8 -0.000350746 -0.000136543 0.000431233 77 1 0.000304853 0.000259446 -0.000117563 78 8 -0.000175181 0.000077624 -0.000447101 79 1 0.000211412 -0.000243723 0.000267989 80 8 0.001169965 0.001155300 0.001540271 81 1 0.000440839 -0.002463280 -0.002496676 82 6 -0.002782892 0.004375252 -0.004673361 83 8 0.001377070 -0.001000384 0.002020959 84 8 0.000090450 -0.000733641 0.002034179 85 6 0.000089753 -0.000193562 -0.000177175 86 1 -0.000051170 -0.000009387 0.000069278 87 1 -0.000023402 -0.000049139 -0.000029498 88 1 0.000045656 0.000068312 -0.000089115 89 6 0.000800936 -0.000790473 -0.000217797 90 1 0.000220597 0.000268493 -0.000081390 91 1 -0.000063420 0.000210773 -0.000112342 92 1 -0.000423334 0.000358389 -0.000155936 93 19 0.009215255 0.004152445 -0.000012905 ------------------------------------------------------------------- Cartesian Forces: Max 0.011716641 RMS 0.001892475 Leave Link 716 at Thu Oct 23 08:16:53 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 0.010802239 RMS 0.001259781 Search for a local minimum. Step number 24 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12598D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 DE= 1.78D-03 DEPred=-3.42D-03 R=-5.21D-01 Trust test=-5.21D-01 RLast= 1.61D+00 DXMaxT set to 4.79D-01 ITU= -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58907. Iteration 1 RMS(Cart)= 0.13520473 RMS(Int)= 0.00818702 Iteration 2 RMS(Cart)= 0.02732648 RMS(Int)= 0.00058235 Iteration 3 RMS(Cart)= 0.00115542 RMS(Int)= 0.00017377 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00017377 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017377 ITry= 1 IFail=0 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 4.79D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 -0.00022 -0.00079 0.00000 -0.00084 2.53111 R2 2.59886 -0.00077 -0.00227 0.00000 -0.00291 2.59595 R3 2.86464 -0.00045 -0.00309 0.00000 -0.00324 2.86140 R4 2.88813 0.00194 -0.00139 0.00000 -0.00134 2.88679 R5 2.06238 -0.00031 -0.00127 0.00000 -0.00127 2.06111 R6 2.72358 0.00048 -0.00230 0.00000 -0.00250 2.72109 R7 2.66072 0.00010 0.00041 0.00000 0.00040 2.66111 R8 2.90416 -0.00006 0.00178 0.00000 0.00189 2.90606 R9 2.07547 -0.00053 -0.00208 0.00000 -0.00208 2.07339 R10 2.69218 0.00127 0.00108 0.00000 0.00108 2.69325 R11 2.84106 0.00086 0.00039 0.00000 0.00048 2.84154 R12 2.07413 -0.00014 -0.00241 0.00000 -0.00241 2.07172 R13 2.70535 -0.00094 -0.00129 0.00000 -0.00129 2.70406 R14 2.05021 -0.00019 -0.00104 0.00000 -0.00104 2.04918 R15 5.25055 0.00212 0.12246 0.00000 0.12240 5.37295 R16 2.68806 0.00386 0.00281 0.00000 0.00283 2.69089 R17 5.13256 0.00286 0.08823 0.00000 0.08819 5.22075 R18 1.83768 0.00062 0.00241 0.00000 0.00241 1.84010 R19 1.83028 0.00076 0.00137 0.00000 0.00137 1.83164 R20 2.55954 -0.00170 0.00072 0.00000 0.00042 2.55995 R21 2.27822 -0.00083 -0.00044 0.00000 -0.00044 2.27778 R22 2.71926 0.00044 0.00181 0.00000 0.00173 2.72098 R23 7.53930 0.00087 -0.16880 0.00000 -0.16836 7.37094 R24 2.06754 -0.00002 -0.00020 0.00000 -0.00020 2.06734 R25 2.06088 -0.00002 0.00027 0.00000 0.00027 2.06115 R26 2.06692 0.00003 0.00029 0.00000 0.00026 2.06718 R27 7.05539 -0.00023 -0.12851 0.00000 -0.12848 6.92692 R28 2.92143 -0.00212 -0.00534 0.00000 -0.00527 2.91616 R29 2.06317 0.00175 0.00038 0.00000 0.00038 2.06355 R30 2.71257 -0.00137 0.00110 0.00000 0.00114 2.71371 R31 2.88969 -0.00079 0.00154 0.00000 0.00154 2.89123 R32 2.89889 -0.00223 -0.00060 0.00000 -0.00060 2.89829 R33 2.07442 -0.00021 -0.00164 0.00000 -0.00164 2.07279 R34 2.68955 0.00023 0.00206 0.00000 0.00206 2.69162 R35 2.67456 -0.00448 0.00261 0.00000 0.00261 2.67717 R36 2.93789 -0.00023 0.00023 0.00000 0.00024 2.93813 R37 2.08133 -0.00017 -0.00043 0.00000 -0.00043 2.08090 R38 2.66531 0.00214 0.00216 0.00000 0.00216 2.66747 R39 2.92292 -0.00087 0.00202 0.00000 0.00202 2.92494 R40 2.07819 -0.00038 -0.00119 0.00000 -0.00119 2.07700 R41 2.67403 0.00072 0.00060 0.00000 0.00060 2.67462 R42 2.07510 -0.00130 -0.00190 0.00000 -0.00190 2.07320 R43 5.52425 -0.00063 0.09473 0.00000 0.09470 5.61895 R44 2.71916 -0.00457 -0.00132 0.00000 -0.00132 2.71784 R45 1.85496 0.00099 0.00245 0.00000 0.00245 1.85741 R46 1.83267 0.00034 0.00117 0.00000 0.00117 1.83383 R47 2.50203 0.00237 -0.00198 0.00000 -0.00198 2.50005 R48 2.31388 -0.00459 -0.00133 0.00000 -0.00133 2.31254 R49 2.74139 0.00016 -0.00012 0.00000 -0.00012 2.74127 R50 2.91998 -0.00038 -0.00164 0.00000 -0.00168 2.91831 R51 2.06765 -0.00062 -0.00116 0.00000 -0.00116 2.06649 R52 2.69270 0.00123 -0.00266 0.00000 -0.00266 2.69004 R53 2.89060 0.00306 0.00341 0.00000 0.00341 2.89401 R54 2.93942 0.00025 -0.00654 0.00000 -0.00650 2.93291 R55 2.06187 0.00070 0.00040 0.00000 0.00040 2.06227 R56 2.71577 0.00318 -0.00225 0.00000 -0.00221 2.71356 R57 2.65373 -0.00238 0.00289 0.00000 0.00289 2.65662 R58 2.90252 0.00097 0.00234 0.00000 0.00235 2.90487 R59 2.07746 -0.00083 -0.00199 0.00000 -0.00199 2.07547 R60 2.66982 -0.00082 0.00001 0.00000 0.00001 2.66983 R61 2.96628 -0.00196 -0.00300 0.00000 -0.00304 2.96324 R62 2.06548 -0.00026 -0.00202 0.00000 -0.00202 2.06346 R63 2.69455 0.00023 0.00146 0.00000 0.00146 2.69600 R64 2.05419 0.00018 -0.00192 0.00000 -0.00192 2.05227 R65 2.70609 0.00063 -0.00178 0.00000 -0.00178 2.70431 R66 1.84820 -0.00160 0.00030 0.00000 0.00030 1.84849 R67 1.83617 0.00066 0.00164 0.00000 0.00164 1.83781 R68 2.53303 0.00030 0.00304 0.00000 0.00304 2.53607 R69 2.30856 0.00038 -0.00032 0.00000 -0.00032 2.30824 R70 2.73312 0.00259 0.00648 0.00000 0.00648 2.73960 R71 2.05994 0.00011 0.00032 0.00000 0.00032 2.06026 R72 2.05769 -0.00076 -0.00238 0.00000 -0.00238 2.05531 R73 2.06066 0.00001 -0.00051 0.00000 -0.00051 2.06016 R74 2.89053 0.00051 0.00054 0.00000 0.00054 2.89108 R75 2.07732 -0.00025 -0.00056 0.00000 -0.00056 2.07677 R76 2.70191 -0.00001 -0.00012 0.00000 -0.00012 2.70180 R77 2.89811 -0.00033 -0.00204 0.00000 -0.00204 2.89607 R78 2.90554 0.00008 -0.00173 0.00000 -0.00173 2.90381 R79 2.07034 -0.00030 -0.00120 0.00000 -0.00120 2.06914 R80 2.67767 0.00055 0.00070 0.00000 0.00070 2.67837 R81 2.66747 0.00015 0.00066 0.00000 0.00066 2.66813 R82 2.91335 0.00032 -0.00159 0.00000 -0.00159 2.91177 R83 2.07095 -0.00014 -0.00076 0.00000 -0.00076 2.07019 R84 2.66557 -0.00024 0.00011 0.00000 0.00011 2.66568 R85 2.92381 -0.00314 -0.00406 0.00000 -0.00406 2.91975 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0.00000 -0.00034 -1.05511 Item Value Threshold Converged? Maximum Force 0.010802 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 1.182939 0.001800 NO RMS Displacement 0.147831 0.001200 NO Predicted change in Energy=-1.681844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:16:53 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.536239 0.916505 1.782508 2 6 0 -5.283093 -0.323320 -0.282331 3 6 0 -6.184228 0.756220 -0.879147 4 6 0 -7.334522 1.047759 0.098974 5 6 0 -6.762199 1.346679 1.456968 6 1 0 -6.616268 0.383088 -1.816133 7 1 0 -7.871191 1.928528 -0.272668 8 1 0 -7.325662 1.957228 2.153827 9 1 0 -5.799034 -1.274682 -0.146967 10 8 0 -4.752929 0.123358 0.979740 11 8 0 -4.091111 -0.452477 -1.020926 12 8 0 -5.441058 1.955412 -1.081272 13 1 0 -4.883979 1.839433 -1.871447 14 8 0 -8.228077 -0.069619 0.074977 15 1 0 -8.279104 -0.439760 0.969329 16 6 0 -4.740731 1.198738 3.039602 17 8 0 -4.390959 2.478097 3.315330 18 8 0 -4.288984 0.297239 3.699974 19 6 0 -5.033211 3.644397 2.767135 20 1 0 -5.961119 3.848896 3.309332 21 1 0 -4.333621 4.463652 2.937563 22 1 0 -5.248438 3.544328 1.699290 23 6 0 -2.626575 -0.832595 -2.776225 24 6 0 -1.502323 -1.506670 -0.728497 25 6 0 -2.015913 -2.896438 -1.124764 26 6 0 -3.504906 -2.811697 -1.564194 27 6 0 -3.875772 -1.395274 -2.066113 28 1 0 -2.246076 -1.563769 -3.492488 29 1 0 -1.964622 -3.531511 -0.226646 30 1 0 -3.611303 -3.500452 -2.414088 31 1 0 -4.742025 -1.447976 -2.737257 32 1 0 -2.067783 -1.165417 0.147248 33 8 0 -1.644771 -0.544174 -1.768719 34 8 0 -0.152126 -1.556321 -0.302429 35 8 0 -1.266047 -3.442375 -2.188795 36 1 0 -0.352837 -3.610436 -1.866471 37 8 0 -4.405122 -3.127878 -0.518799 38 1 0 -4.346904 -4.078220 -0.331232 39 6 0 -2.881029 0.501736 -3.480239 40 8 0 -3.027745 0.325121 -4.783134 41 8 0 -3.021888 1.575469 -2.910318 42 6 0 1.635264 -0.008202 -0.102573 43 6 0 3.530723 -1.387901 0.308994 44 6 0 3.348686 -1.789110 -1.179190 45 6 0 1.891131 -2.118463 -1.539767 46 6 0 0.921424 -0.980510 -1.066897 47 1 0 2.311798 0.635802 -0.671245 48 1 0 3.960903 -2.683439 -1.356967 49 1 0 1.857106 -2.189750 -2.628844 50 1 0 0.532098 -0.424472 -1.914645 51 1 0 3.694929 -2.261075 0.942676 52 8 0 2.358292 -0.768181 0.859734 53 8 0 4.615229 -0.497239 0.392067 54 8 0 3.720181 -0.734240 -2.042486 55 1 0 4.672930 -0.578740 -1.884601 56 8 0 1.477387 -3.396170 -1.058467 57 1 0 1.132190 -3.268043 -0.158337 58 6 0 0.546176 0.901778 0.472876 59 8 0 -0.049617 0.747947 1.665523 60 8 0 0.109391 1.780258 -0.254773 61 6 0 0.305466 -0.208532 2.695470 62 1 0 -0.503558 -0.130243 3.422090 63 1 0 0.361187 -1.214452 2.285660 64 1 0 1.249220 0.072465 3.163316 65 6 0 6.979233 -0.195351 0.724748 66 6 0 6.681757 1.761282 2.052080 67 6 0 5.389488 1.217086 2.680671 68 6 0 5.406508 -0.323653 2.685024 69 6 0 5.699997 -0.842067 1.259425 70 1 0 7.812829 -0.532965 1.356322 71 1 0 4.556742 1.550185 2.051626 72 1 0 6.197503 -0.669003 3.360158 73 1 0 5.829673 -1.932220 1.281484 74 1 0 6.606995 2.842646 1.897287 75 8 0 6.905706 1.232135 0.756441 76 8 0 7.721006 1.442588 2.953130 77 1 0 8.521861 1.922298 2.686130 78 8 0 5.171045 1.777865 3.956465 79 1 0 5.991570 1.647326 4.462695 80 8 0 4.201793 -0.882779 3.178433 81 1 0 3.467616 -0.414848 2.747018 82 6 0 7.324374 -0.560179 -0.723158 83 8 0 8.571157 -0.181561 -1.004554 84 8 0 6.595629 -1.130595 -1.514706 85 6 0 9.023040 -0.431391 -2.352996 86 1 0 8.391535 0.102593 -3.066736 87 1 0 10.045725 -0.058335 -2.387098 88 1 0 8.992138 -1.501525 -2.569851 89 6 0 -3.332191 1.502519 -5.573918 90 1 0 -3.449355 1.136566 -6.592077 91 1 0 -4.254438 1.964938 -5.216197 92 1 0 -2.507905 2.214928 -5.505626 93 19 0 -2.629407 1.692535 -0.074949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0922737 0.0261401 0.0232156 Leave Link 202 at Thu Oct 23 08:16:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8909.5262154964 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:16:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 760 763 771 777 778 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:16:56 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:16:56 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.006703 -0.008767 0.000197 Rot= 1.000000 -0.000036 0.000688 0.000075 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.009132 0.013407 0.004709 Rot= 0.999999 -0.000277 -0.001058 0.000095 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.11D-01 Max alpha theta= 15.836 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 08:17:00 2014, MaxMem= 1048576000 cpu: 33.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06251952458 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06251952458 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.052 Goal= None Shift= 0.000 GapD= 121.052 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.99D-05 MaxDP=1.51D-02 OVMax= 1.53D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.99D-05 CP: 1.00D+00 E= -3496.06220146602 Delta-E= 0.000318058561 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3496.06251952458 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.569D+00 0.431D+00 Coeff-En: 0.565D+00 0.435D+00 Coeff: 0.566D+00 0.434D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=1.02D-02 DE= 3.18D-04 OVMax= 8.76D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 5.37D-01 E= -3496.06370549763 Delta-E= -0.001504031618 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06370549763 IErMin= 3 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.325D-01 0.170D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.324D-01 0.169D+00 0.798D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.76D-03 DE=-1.50D-03 OVMax= 2.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.77D-06 CP: 1.00D+00 6.16D-01 8.33D-01 E= -3496.06375031175 Delta-E= -0.000044814113 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06375031175 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 8.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.111D-01 0.838D-01 0.503D+00 0.424D+00 Coeff-En: 0.000D+00 0.000D+00 0.190D+00 0.810D+00 Coeff: -0.111D-01 0.837D-01 0.502D+00 0.425D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=9.44D-04 DE=-4.48D-05 OVMax= 1.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 6.14D-01 8.73D-01 4.34D-01 E= -3496.06376800809 Delta-E= -0.000017696340 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06376800809 IErMin= 5 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-02 0.401D-01 0.256D+00 0.276D+00 0.437D+00 Coeff: -0.894D-02 0.401D-01 0.256D+00 0.276D+00 0.437D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.35D-04 DE=-1.77D-05 OVMax= 3.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 6.17D-01 8.74D-01 4.66D-01 5.15D-01 E= -3496.06376951703 Delta-E= -0.000001508944 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06376951703 IErMin= 6 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.817D-02 0.557D-01 0.764D-01 0.190D+00 0.673D+00 Coeff: -0.266D-02 0.817D-02 0.557D-01 0.764D-01 0.190D+00 0.673D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.84D-05 DE=-1.51D-06 OVMax= 3.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 6.17D-01 8.75D-01 4.74D-01 5.62D-01 CP: 7.47D-01 E= -3496.06376955929 Delta-E= -0.000000042262 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06376955929 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 5.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-03 0.169D-02 0.127D-01 0.230D-01 0.713D-01 0.370D+00 Coeff-Com: 0.522D+00 Coeff: -0.791D-03 0.169D-02 0.127D-01 0.230D-01 0.713D-01 0.370D+00 Coeff: 0.522D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.63D-05 DE=-4.23D-08 OVMax= 2.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 6.16D-01 8.75D-01 4.76D-01 5.64D-01 CP: 7.98D-01 6.10D-01 E= -3496.06376956566 Delta-E= -0.000000006366 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06376956566 IErMin= 8 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04-0.171D-03-0.332D-03 0.301D-02 0.162D-01 0.133D+00 Coeff-Com: 0.330D+00 0.519D+00 Coeff: -0.954D-04-0.171D-03-0.332D-03 0.301D-02 0.162D-01 0.133D+00 Coeff: 0.330D+00 0.519D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=7.33D-06 DE=-6.37D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 6.17D-01 8.75D-01 4.76D-01 5.65D-01 CP: 8.07D-01 6.67D-01 6.12D-01 E= -3496.06376956686 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06376956686 IErMin= 9 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.313D-03-0.165D-02-0.747D-03 0.230D-02 0.416D-01 Coeff-Com: 0.149D+00 0.329D+00 0.481D+00 Coeff: 0.169D-04-0.313D-03-0.165D-02-0.747D-03 0.230D-02 0.416D-01 Coeff: 0.149D+00 0.329D+00 0.481D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.83D-06 DE=-1.20D-09 OVMax= 3.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 6.17D-01 8.75D-01 4.76D-01 5.65D-01 CP: 8.09D-01 6.85D-01 6.53D-01 5.88D-01 E= -3496.06376956653 Delta-E= 0.000000000329 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.06376956686 IErMin=10 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-04-0.173D-03-0.987D-03-0.944D-03-0.953D-03 0.541D-02 Coeff-Com: 0.397D-01 0.118D+00 0.282D+00 0.558D+00 Coeff: 0.251D-04-0.173D-03-0.987D-03-0.944D-03-0.953D-03 0.541D-02 Coeff: 0.397D-01 0.118D+00 0.282D+00 0.558D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=6.15D-07 DE= 3.29D-10 OVMax= 8.57D-07 SCF Done: E(RB3LYP) = -3496.06376957 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0075 KE= 3.470066033376D+03 PE=-2.599032556771D+04 EE= 1.011466954927D+04 Leave Link 502 at Thu Oct 23 08:21:16 2014, MaxMem= 1048576000 cpu: 2037.8 (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 08:21:17 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:21:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:22:32 2014, MaxMem= 1048576000 cpu: 603.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.09162496D+00 6.82075862D-01-1.92082823D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160682 -0.000601493 0.000538909 2 6 0.000574256 0.000100000 0.001033956 3 6 -0.001647991 -0.001514025 0.000259647 4 6 -0.000533373 0.000228692 -0.000195418 5 6 0.000371119 -0.000177008 -0.000079295 6 1 -0.000064200 0.000524887 -0.000370010 7 1 -0.000177435 0.000273091 0.000116063 8 1 -0.000069219 -0.000037454 0.000032073 9 1 0.000147642 -0.000413415 0.000148710 10 8 -0.001486741 -0.000162019 0.000424398 11 8 -0.000810487 0.000653231 0.000610221 12 8 0.001131115 0.001064084 -0.001093218 13 1 -0.000901633 0.000348717 -0.001163442 14 8 0.001258846 -0.000100781 -0.000479116 15 1 -0.000571135 0.000253797 0.000106426 16 6 0.001271371 0.000819911 -0.001098052 17 8 -0.001580086 -0.001071840 0.001607968 18 8 -0.000034743 0.000269808 0.000236810 19 6 -0.000650959 0.000259171 -0.000368146 20 1 -0.000054673 -0.000040487 -0.000035321 21 1 0.000008771 -0.000099597 0.000170677 22 1 0.000584040 -0.000582229 0.000327545 23 6 0.005955510 0.003064899 0.003755155 24 6 0.001102393 0.000482238 0.000695012 25 6 0.001056929 -0.000035250 0.000041276 26 6 0.000138061 -0.000012595 0.000279910 27 6 -0.001463953 -0.001074244 -0.002726721 28 1 0.000674940 -0.000462033 -0.000761526 29 1 -0.000032365 0.000461066 0.000294846 30 1 0.000007700 0.000419609 -0.000363444 31 1 0.000166945 0.000172636 0.000094037 32 1 -0.000273086 -0.000667425 0.000102151 33 8 -0.000226399 -0.003660929 -0.000933512 34 8 -0.000544221 -0.000207457 0.000335594 35 8 0.000580263 0.000217566 -0.000092725 36 1 0.000347503 0.001114868 -0.000863582 37 8 -0.000687221 0.000540771 0.000125742 38 1 0.000072207 0.000268999 -0.000128154 39 6 -0.009668059 -0.000200473 0.002528787 40 8 0.001947176 -0.000160505 -0.002206509 41 8 0.001393623 -0.001998359 0.000802225 42 6 -0.000552181 -0.000400877 -0.000502891 43 6 0.001100787 0.000863099 0.000191785 44 6 0.000132904 -0.000010221 0.000403992 45 6 -0.001217238 0.000747750 -0.000668566 46 6 0.000434104 -0.000778819 -0.000487980 47 1 -0.000335623 0.000279545 0.000151240 48 1 -0.000035151 -0.000025083 -0.000268761 49 1 -0.000145138 0.000060326 -0.000228609 50 1 -0.000712351 0.000227621 -0.000448615 51 1 0.000292644 -0.000509395 0.000061384 52 8 -0.000734994 0.001044070 0.001472324 53 8 -0.001492660 -0.001454318 -0.000623622 54 8 0.000904575 -0.000342024 -0.000756167 55 1 -0.000690205 -0.000744175 0.000436279 56 8 -0.001068477 -0.000280243 0.000786000 57 1 0.000685396 0.000239429 0.000122767 58 6 0.001298716 0.001503613 0.002879861 59 8 0.000929262 0.000660696 -0.001901757 60 8 -0.001395935 -0.001139381 -0.000189429 61 6 -0.000162729 -0.000723068 -0.000271071 62 1 0.000054697 -0.000245457 0.000072895 63 1 0.000334546 -0.000287088 -0.000365606 64 1 0.000130014 0.000227047 -0.000005291 65 6 0.000193995 -0.000055846 0.000193748 66 6 -0.000105763 0.000168714 0.000095404 67 6 0.000058912 0.000164790 0.000375016 68 6 -0.000655192 -0.000511274 -0.000212823 69 6 0.000363980 0.000945928 0.001021405 70 1 0.000138502 0.000110509 -0.000159563 71 1 -0.000075236 0.000068512 -0.000026855 72 1 0.000055402 -0.000392345 -0.000319800 73 1 -0.000260353 -0.000091902 0.000085651 74 1 0.000080440 0.000087529 0.000040684 75 8 -0.000102426 0.000280775 -0.000068059 76 8 0.000257529 -0.000003613 -0.000158641 77 1 -0.000162345 -0.000037390 0.000071691 78 8 0.000326981 0.000148274 0.000006170 79 1 -0.000266893 -0.000166835 -0.000080041 80 8 0.000597043 0.000985040 0.001459521 81 1 -0.000135883 -0.001204122 -0.001668885 82 6 -0.000251931 -0.001395393 -0.000315262 83 8 0.000443056 0.000297942 0.000195863 84 8 -0.000460501 0.001032492 0.000089746 85 6 0.000112882 0.000018353 -0.000282115 86 1 0.000007486 -0.000022761 0.000017773 87 1 -0.000000559 0.000027314 0.000034637 88 1 -0.000024945 0.000021291 0.000042031 89 6 -0.000345330 -0.000340526 -0.000301278 90 1 0.000139272 0.000122388 -0.000129104 91 1 0.000048652 0.000146772 -0.000140724 92 1 -0.000123183 0.000052226 0.000016176 93 19 0.005239697 0.002371688 -0.001452477 ------------------------------------------------------------------- Cartesian Forces: Max 0.009668059 RMS 0.001095113 Leave Link 716 at Thu Oct 23 08:22:33 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 0.005837015 RMS 0.000777458 Search for a local minimum. Step number 25 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77746D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 25 ITU= 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00330 0.00350 0.00484 0.00500 Eigenvalues --- 0.00521 0.00570 0.00636 0.00736 0.00795 Eigenvalues --- 0.00885 0.00915 0.01127 0.01158 0.01226 Eigenvalues --- 0.01305 0.01334 0.01431 0.01467 0.01479 Eigenvalues --- 0.01505 0.01518 0.01527 0.01566 0.01582 Eigenvalues --- 0.01594 0.01603 0.01632 0.01647 0.01658 Eigenvalues --- 0.01681 0.01714 0.01731 0.01929 0.01966 Eigenvalues --- 0.02149 0.02216 0.02247 0.02252 0.02375 Eigenvalues --- 0.02564 0.02760 0.02964 0.02989 0.03030 Eigenvalues --- 0.03163 0.03224 0.03338 0.03603 0.03823 Eigenvalues --- 0.04034 0.04057 0.04210 0.04354 0.04395 Eigenvalues --- 0.04435 0.04498 0.04545 0.04621 0.04662 Eigenvalues --- 0.04736 0.04784 0.04817 0.04849 0.04899 Eigenvalues --- 0.04920 0.04966 0.05039 0.05171 0.05264 Eigenvalues --- 0.05343 0.05396 0.05464 0.05532 0.05655 Eigenvalues --- 0.05783 0.05841 0.06096 0.06139 0.06210 Eigenvalues --- 0.06261 0.06282 0.06442 0.06557 0.06578 Eigenvalues --- 0.06711 0.06781 0.06830 0.06878 0.07019 Eigenvalues --- 0.07064 0.07129 0.07190 0.07253 0.07366 Eigenvalues --- 0.07403 0.07584 0.07655 0.07799 0.07915 Eigenvalues --- 0.07983 0.08372 0.08460 0.08904 0.09178 Eigenvalues --- 0.09301 0.09562 0.09886 0.10299 0.10350 Eigenvalues --- 0.10391 0.10513 0.10682 0.10791 0.10821 Eigenvalues --- 0.10946 0.11045 0.11475 0.11616 0.12130 Eigenvalues --- 0.12402 0.13085 0.13275 0.13672 0.13867 Eigenvalues --- 0.14372 0.14797 0.14999 0.15048 0.15534 Eigenvalues --- 0.15857 0.15900 0.15974 0.15984 0.15989 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16015 0.16035 0.16047 Eigenvalues --- 0.16105 0.16314 0.16474 0.16756 0.17039 Eigenvalues --- 0.17124 0.17379 0.17638 0.17991 0.18251 Eigenvalues --- 0.18682 0.19335 0.19688 0.20001 0.20253 Eigenvalues --- 0.20548 0.20735 0.21036 0.21910 0.23276 Eigenvalues --- 0.23642 0.24480 0.24730 0.24832 0.24913 Eigenvalues --- 0.24976 0.25004 0.25041 0.25098 0.25365 Eigenvalues --- 0.25420 0.25610 0.25694 0.25923 0.26348 Eigenvalues --- 0.26554 0.26739 0.26792 0.26937 0.27205 Eigenvalues --- 0.27494 0.28240 0.28806 0.28864 0.29172 Eigenvalues --- 0.29662 0.30213 0.30831 0.31441 0.31460 Eigenvalues --- 0.31490 0.31541 0.31594 0.31623 0.31723 Eigenvalues --- 0.31748 0.31807 0.31810 0.31887 0.31900 Eigenvalues --- 0.31916 0.31939 0.32000 0.32042 0.32110 Eigenvalues --- 0.32325 0.33482 0.33712 0.34003 0.34061 Eigenvalues --- 0.34087 0.34162 0.34198 0.34223 0.34226 Eigenvalues --- 0.34238 0.34271 0.34375 0.34462 0.34478 Eigenvalues --- 0.34852 0.37235 0.39000 0.39521 0.39909 Eigenvalues --- 0.39920 0.40393 0.40930 0.41161 0.41299 Eigenvalues --- 0.41991 0.42324 0.42453 0.42602 0.43173 Eigenvalues --- 0.43354 0.43921 0.44114 0.44418 0.44592 Eigenvalues --- 0.44857 0.45154 0.45232 0.45624 0.45768 Eigenvalues --- 0.46608 0.48163 0.50118 0.51477 0.53888 Eigenvalues --- 0.53970 0.54992 0.55628 0.56212 0.56597 Eigenvalues --- 0.56955 0.57497 0.57702 0.57835 0.57998 Eigenvalues --- 0.58119 0.58473 0.58943 0.87495 0.94933 Eigenvalues --- 0.96916 0.96996 1.01069 RFO step: Lambda=-3.73227575D-03 EMin= 1.60626822D-03 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.04922971 RMS(Int)= 0.00078597 Iteration 2 RMS(Cart)= 0.00154474 RMS(Int)= 0.00008894 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00008893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008893 ITry= 1 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 4.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53111 0.00042 0.00000 0.00025 0.00026 2.53136 R2 2.59595 -0.00046 0.00000 0.00015 0.00016 2.59610 R3 2.86140 0.00006 0.00000 0.00049 0.00044 2.86185 R4 2.88679 0.00181 0.00000 0.00820 0.00818 2.89498 R5 2.06111 0.00031 0.00000 0.00190 0.00190 2.06301 R6 2.72109 0.00009 0.00000 0.00067 0.00075 2.72183 R7 2.66111 -0.00023 0.00000 0.00202 0.00191 2.66302 R8 2.90606 -0.00026 0.00000 -0.00006 -0.00010 2.90596 R9 2.07339 0.00016 0.00000 0.00124 0.00124 2.07463 R10 2.69325 0.00163 0.00000 0.00063 0.00063 2.69388 R11 2.84154 0.00052 0.00000 0.00166 0.00161 2.84315 R12 2.07172 0.00027 0.00000 0.00137 0.00137 2.07309 R13 2.70406 -0.00055 0.00000 -0.00266 -0.00266 2.70140 R14 2.04918 0.00004 0.00000 0.00033 0.00033 2.04951 R15 5.37295 0.00121 -0.00007 0.05503 0.05507 5.42802 R16 2.69089 0.00126 0.00000 0.00271 0.00284 2.69373 R17 5.22075 0.00167 -0.00005 0.06725 0.06736 5.28812 R18 1.84010 0.00039 0.00000 -0.00179 -0.00179 1.83831 R19 1.83164 0.00003 0.00000 -0.00034 -0.00034 1.83131 R20 2.55995 -0.00120 0.00000 -0.00160 -0.00169 2.55826 R21 2.27778 -0.00009 0.00000 0.00044 0.00044 2.27822 R22 2.72098 0.00011 0.00000 -0.00151 -0.00165 2.71933 R23 7.37094 0.00112 0.00009 0.08705 0.08721 7.45815 R24 2.06734 0.00002 0.00000 0.00016 0.00016 2.06750 R25 2.06115 -0.00004 0.00000 0.00003 0.00003 2.06118 R26 2.06718 -0.00006 0.00000 0.00013 0.00004 2.06722 R27 6.92692 -0.00005 0.00007 0.04605 0.04617 6.97309 R28 2.91616 -0.00143 0.00000 0.00006 0.00000 2.91616 R29 2.06355 0.00104 0.00000 0.00457 0.00457 2.06812 R30 2.71371 -0.00069 0.00000 -0.00627 -0.00638 2.70733 R31 2.89123 -0.00126 0.00000 -0.00574 -0.00574 2.88549 R32 2.89829 -0.00222 0.00000 -0.00341 -0.00337 2.89492 R33 2.07279 0.00002 0.00000 0.00114 0.00114 2.07393 R34 2.69162 0.00011 0.00000 -0.00079 -0.00081 2.69081 R35 2.67717 -0.00232 0.00000 -0.00743 -0.00743 2.66974 R36 2.93813 0.00074 0.00000 0.00277 0.00276 2.94089 R37 2.08090 -0.00002 0.00000 0.00032 0.00032 2.08122 R38 2.66747 0.00069 0.00000 -0.00062 -0.00062 2.66685 R39 2.92494 -0.00088 0.00000 -0.00554 -0.00557 2.91937 R40 2.07700 0.00002 0.00000 0.00085 0.00085 2.07785 R41 2.67462 0.00022 0.00000 -0.00094 -0.00094 2.67368 R42 2.07320 -0.00020 0.00000 -0.00038 -0.00038 2.07282 R43 5.61895 -0.00043 -0.00005 -0.02720 -0.02739 5.59156 R44 2.71784 -0.00194 0.00000 -0.00300 -0.00300 2.71485 R45 1.85741 -0.00015 0.00000 -0.00070 -0.00070 1.85671 R46 1.83383 -0.00028 0.00000 -0.00090 -0.00090 1.83293 R47 2.50005 0.00256 0.00000 0.00470 0.00470 2.50475 R48 2.31254 -0.00154 0.00000 -0.00113 -0.00113 2.31141 R49 2.74127 0.00033 0.00000 0.00078 0.00078 2.74205 R50 2.91831 0.00033 0.00000 0.00165 0.00164 2.91995 R51 2.06649 -0.00012 0.00000 0.00075 0.00075 2.06724 R52 2.69004 0.00034 0.00000 0.00216 0.00217 2.69221 R53 2.89401 -0.00076 0.00000 0.00021 0.00021 2.89422 R54 2.93291 0.00063 0.00000 0.00434 0.00434 2.93725 R55 2.06227 0.00049 0.00000 0.00165 0.00165 2.06392 R56 2.71356 0.00083 0.00000 0.00438 0.00438 2.71793 R57 2.65662 -0.00167 0.00000 -0.00606 -0.00606 2.65055 R58 2.90487 0.00007 0.00000 -0.00128 -0.00127 2.90360 R59 2.07547 0.00005 0.00000 0.00124 0.00124 2.07671 R60 2.66983 -0.00056 0.00000 -0.00141 -0.00141 2.66842 R61 2.96324 -0.00114 0.00000 -0.00316 -0.00317 2.96008 R62 2.06346 0.00023 0.00000 0.00129 0.00130 2.06476 R63 2.69600 0.00046 0.00000 -0.00044 -0.00045 2.69556 R64 2.05227 0.00072 0.00000 0.00210 0.00210 2.05437 R65 2.70431 0.00022 0.00000 0.00262 0.00262 2.70694 R66 1.84849 -0.00072 0.00000 -0.00114 -0.00114 1.84735 R67 1.83781 -0.00010 0.00000 -0.00148 -0.00148 1.83633 R68 2.53607 -0.00273 0.00000 -0.00529 -0.00529 2.53077 R69 2.30824 -0.00021 0.00000 0.00072 0.00072 2.30896 R70 2.73960 0.00036 0.00000 -0.00229 -0.00229 2.73731 R71 2.06026 -0.00001 0.00000 -0.00002 -0.00002 2.06023 R72 2.05531 0.00042 0.00000 0.00096 0.00096 2.05627 R73 2.06016 0.00017 0.00000 0.00056 0.00056 2.06072 R74 2.89108 0.00015 0.00000 0.00110 0.00110 2.89217 R75 2.07677 -0.00002 0.00000 0.00014 0.00014 2.07691 R76 2.70180 0.00036 0.00000 0.00056 0.00056 2.70236 R77 2.89607 0.00019 0.00000 0.00194 0.00194 2.89800 R78 2.90381 0.00026 0.00000 0.00173 0.00173 2.90555 R79 2.06914 0.00008 0.00000 0.00059 0.00059 2.06973 R80 2.67837 0.00022 0.00000 0.00061 0.00061 2.67898 R81 2.66813 0.00002 0.00000 -0.00082 -0.00082 2.66730 R82 2.91177 0.00037 0.00000 0.00103 0.00103 2.91279 R83 2.07019 0.00009 0.00000 0.00032 0.00032 2.07051 R84 2.66568 -0.00009 0.00000 -0.00068 -0.00068 2.66500 R85 2.91975 -0.00086 0.00000 -0.00057 -0.00057 2.91917 R86 2.07074 -0.00003 0.00000 0.00021 0.00021 2.07094 R87 2.67742 -0.00038 0.00000 -0.00230 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-0.01790 -2.95411 D291 -1.14960 -0.00008 0.00000 -0.00278 -0.00279 -1.15239 D292 0.93236 -0.00017 0.00000 -0.00309 -0.00309 0.92927 D293 3.02618 0.00017 0.00000 0.00099 0.00098 3.02715 D294 3.05403 -0.00002 0.00000 -0.00157 -0.00157 3.05246 D295 -1.14719 -0.00010 0.00000 -0.00188 -0.00187 -1.14907 D296 0.94662 0.00024 0.00000 0.00220 0.00220 0.94882 D297 1.02850 0.00026 0.00000 0.00193 0.00193 1.03043 D298 3.11046 0.00018 0.00000 0.00163 0.00163 3.11209 D299 -1.07891 0.00052 0.00000 0.00570 0.00570 -1.07321 D300 0.81153 0.00114 0.00002 0.08208 0.08210 0.89364 D301 -1.33495 0.00112 0.00002 0.07984 0.07987 -1.25508 D302 2.88980 0.00132 0.00002 0.08165 0.08166 2.97146 D303 -3.11397 0.00030 0.00002 0.00841 0.00841 -3.10556 D304 0.04642 -0.00025 -0.00001 -0.00433 -0.00433 0.04209 D305 1.05473 -0.00002 0.00000 -0.00143 -0.00143 1.05330 D306 3.14039 -0.00001 0.00000 -0.00112 -0.00112 3.13927 D307 -1.05511 -0.00001 0.00000 -0.00133 -0.00133 -1.05644 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.213929 0.001800 NO RMS Displacement 0.049364 0.001200 NO Predicted change in Energy=-2.134384D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:22:33 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.567158 0.944132 1.750493 2 6 0 -5.290152 -0.307142 -0.305397 3 6 0 -6.202650 0.758697 -0.920394 4 6 0 -7.357746 1.047237 0.052858 5 6 0 -6.794010 1.361879 1.411835 6 1 0 -6.633066 0.373961 -1.854196 7 1 0 -7.902299 1.919852 -0.328563 8 1 0 -7.369799 1.969255 2.101628 9 1 0 -5.800285 -1.261298 -0.159969 10 8 0 -4.771779 0.153529 0.956992 11 8 0 -4.090585 -0.441479 -1.032624 12 8 0 -5.484064 1.970532 -1.137777 13 1 0 -4.937000 1.869264 -1.935766 14 8 0 -8.235375 -0.080985 0.032560 15 1 0 -8.309923 -0.430489 0.933348 16 6 0 -4.790896 1.226932 3.019716 17 8 0 -4.457058 2.504548 3.317969 18 8 0 -4.355261 0.323869 3.689137 19 6 0 -5.081560 3.672031 2.754300 20 1 0 -6.030561 3.870290 3.261340 21 1 0 -4.391395 4.491509 2.958800 22 1 0 -5.255887 3.581247 1.678176 23 6 0 -2.593415 -0.803501 -2.750990 24 6 0 -1.495885 -1.488013 -0.699707 25 6 0 -1.990762 -2.874617 -1.123045 26 6 0 -3.478960 -2.798652 -1.571846 27 6 0 -3.851640 -1.385782 -2.073362 28 1 0 -2.192170 -1.521272 -3.473152 29 1 0 -1.933009 -3.522331 -0.234188 30 1 0 -3.573472 -3.480869 -2.428969 31 1 0 -4.702576 -1.440957 -2.763308 32 1 0 -2.081861 -1.161240 0.168800 33 8 0 -1.618933 -0.522557 -1.739078 34 8 0 -0.156841 -1.537182 -0.251996 35 8 0 -1.227474 -3.379970 -2.197101 36 1 0 -0.311091 -3.529553 -1.875814 37 8 0 -4.391327 -3.116516 -0.538234 38 1 0 -4.333513 -4.066455 -0.350964 39 6 0 -2.921854 0.512234 -3.452777 40 8 0 -3.013606 0.347102 -4.764703 41 8 0 -3.109520 1.571673 -2.871007 42 6 0 1.662906 -0.026177 -0.043280 43 6 0 3.552485 -1.429473 0.320533 44 6 0 3.333974 -1.833316 -1.164423 45 6 0 1.864109 -2.136416 -1.493845 46 6 0 0.926223 -0.977909 -1.012330 47 1 0 2.335460 0.622001 -0.612696 48 1 0 3.924363 -2.741604 -1.349199 49 1 0 1.803365 -2.220758 -2.581514 50 1 0 0.545886 -0.408164 -1.856474 51 1 0 3.731746 -2.303418 0.950566 52 8 0 2.392640 -0.806297 0.899350 53 8 0 4.635547 -0.539899 0.374902 54 8 0 3.709834 -0.794234 -2.043611 55 1 0 4.664403 -0.648758 -1.891000 56 8 0 1.439281 -3.400200 -0.986828 57 1 0 1.136309 -3.262077 -0.073911 58 6 0 0.593843 0.883453 0.569366 59 8 0 0.022578 0.705234 1.767458 60 8 0 0.117149 1.750631 -0.147352 61 6 0 0.403445 -0.280041 2.758614 62 1 0 -0.398508 -0.243449 3.496264 63 1 0 0.473297 -1.270016 2.312406 64 1 0 1.346908 0.001275 3.227550 65 6 0 6.992189 -0.186681 0.702247 66 6 0 6.660882 1.772300 2.020775 67 6 0 5.375984 1.211533 2.652151 68 6 0 5.422128 -0.329074 2.668536 69 6 0 5.727178 -0.853329 1.247837 70 1 0 7.836274 -0.507657 1.328675 71 1 0 4.537826 1.526640 2.020737 72 1 0 6.219077 -0.652721 3.347590 73 1 0 5.875870 -1.941091 1.281909 74 1 0 6.569808 2.851904 1.860337 75 8 0 6.893181 1.239688 0.727675 76 8 0 7.705808 1.473981 2.921553 77 1 0 8.497075 1.969001 2.655472 78 8 0 5.147764 1.778568 3.923061 79 1 0 5.963788 1.650898 4.436298 80 8 0 4.231514 -0.912542 3.164488 81 1 0 3.490909 -0.516936 2.675008 82 6 0 7.333791 -0.548921 -0.748232 83 8 0 8.587542 -0.186510 -1.024373 84 8 0 6.595454 -1.092249 -1.549408 85 6 0 9.036887 -0.424299 -2.375503 86 1 0 8.414348 0.128421 -3.082843 87 1 0 10.065132 -0.066098 -2.403452 88 1 0 8.990355 -1.490830 -2.607060 89 6 0 -3.376300 1.509363 -5.554063 90 1 0 -3.421879 1.151523 -6.580931 91 1 0 -4.345784 1.894829 -5.231464 92 1 0 -2.615121 2.283585 -5.441883 93 19 0 -2.593864 1.718726 -0.071321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0926358 0.0260376 0.0231662 Leave Link 202 at Thu Oct 23 08:22:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8905.4517851629 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:22:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.71D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 766 774 780 780 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:22:36 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:22:36 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.000341 0.004707 0.004938 Rot= 1.000000 0.000197 0.000082 0.000317 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.83934115396 Leave Link 401 at Thu Oct 23 08:22:54 2014, MaxMem= 1048576000 cpu: 144.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05080501857 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05080501857 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 7.93D-03 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= 0.877 Goal= None Shift= 0.000 GapD= 0.877 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.89D-04 MaxDP=1.36D-02 OVMax= 1.87D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 1.00D+00 E= -3496.06520227736 Delta-E= -0.014397258783 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06520227736 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 7.93D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.313D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.103D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=2.99D-03 DE=-1.44D-02 OVMax= 3.85D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.51D-05 CP: 1.00D+00 1.04D+00 E= -3496.06506239437 Delta-E= 0.000139882992 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06520227736 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-04 BMatP= 2.60D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.464D-01 0.646D+00 0.400D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.130D-01 0.618D+00 0.395D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=2.51D-03 DE= 1.40D-04 OVMax= 3.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.07D+00 4.60D-01 E= -3496.06548388524 Delta-E= -0.000421490879 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06548388524 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.212D-01 0.237D+00 0.215D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.237D+00 0.215D+00 0.569D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=9.19D-04 DE=-4.21D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.13D-06 CP: 1.00D+00 1.07D+00 4.86D-01 6.73D-01 E= -3496.06549673140 Delta-E= -0.000012846156 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06549673140 IErMin= 5 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.642D-01 0.853D-01 0.391D+00 0.466D+00 Coeff: -0.712D-02 0.642D-01 0.853D-01 0.391D+00 0.466D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=3.60D-04 DE=-1.28D-05 OVMax= 4.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.07D+00 4.97D-01 7.70D-01 6.06D-01 E= -3496.06550145081 Delta-E= -0.000004719413 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06550145081 IErMin= 6 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 6.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.396D-02 0.179D-01 0.133D+00 0.229D+00 0.618D+00 Coeff: -0.110D-02 0.396D-02 0.179D-01 0.133D+00 0.229D+00 0.618D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=5.94D-05 DE=-4.72D-06 OVMax= 8.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.07D+00 5.01D-01 7.85D-01 6.35D-01 CP: 7.25D-01 E= -3496.06550162060 Delta-E= -0.000000169790 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06550162060 IErMin= 7 ErrMin= 3.45D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.626D-02-0.883D-03 0.244D-01 0.696D-01 0.338D+00 Coeff-Com: 0.575D+00 Coeff: 0.273D-03-0.626D-02-0.883D-03 0.244D-01 0.696D-01 0.338D+00 Coeff: 0.575D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=3.51D-05 DE=-1.70D-07 OVMax= 4.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.07D+00 5.01D-01 7.89D-01 6.44D-01 CP: 7.77D-01 6.56D-01 E= -3496.06550164850 Delta-E= -0.000000027892 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06550164850 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.431D-02-0.209D-02 0.355D-02 0.238D-01 0.154D+00 Coeff-Com: 0.352D+00 0.473D+00 Coeff: 0.266D-03-0.431D-02-0.209D-02 0.355D-02 0.238D-01 0.154D+00 Coeff: 0.352D+00 0.473D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.17D-08 MaxDP=1.47D-05 DE=-2.79D-08 OVMax= 2.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.70D-08 CP: 1.00D+00 1.07D+00 5.00D-01 7.89D-01 6.46D-01 CP: 7.87D-01 7.01D-01 6.59D-01 E= -3496.06550165218 Delta-E= -0.000000003683 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06550165218 IErMin= 9 ErrMin= 8.77D-07 ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 5.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.154D-02-0.109D-02-0.220D-02 0.253D-02 0.344D-01 Coeff-Com: 0.116D+00 0.300D+00 0.552D+00 Coeff: 0.113D-03-0.154D-02-0.109D-02-0.220D-02 0.253D-02 0.344D-01 Coeff: 0.116D+00 0.300D+00 0.552D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=7.17D-06 DE=-3.68D-09 OVMax= 9.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.07D+00 5.00D-01 7.89D-01 6.47D-01 CP: 7.90D-01 7.17D-01 7.20D-01 6.94D-01 E= -3496.06550165276 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06550165276 IErMin=10 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 8.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.285D-03-0.321D-03-0.168D-02-0.167D-02-0.110D-02 Coeff-Com: 0.178D-01 0.108D+00 0.317D+00 0.563D+00 Coeff: 0.284D-04-0.285D-03-0.321D-03-0.168D-02-0.167D-02-0.110D-02 Coeff: 0.178D-01 0.108D+00 0.317D+00 0.563D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.72D-06 DE=-5.80D-10 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.13D-09 CP: 1.00D+00 1.07D+00 5.01D-01 7.89D-01 6.47D-01 CP: 7.91D-01 7.20D-01 7.41D-01 7.54D-01 7.31D-01 E= -3496.06550165289 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06550165289 IErMin=11 ErrMin= 5.28D-08 ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 9.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.775D-04-0.892D-05-0.576D-03-0.128D-02-0.571D-02 Coeff-Com: -0.748D-02 0.152D-01 0.955D-01 0.314D+00 0.590D+00 Coeff: -0.121D-05 0.775D-04-0.892D-05-0.576D-03-0.128D-02-0.571D-02 Coeff: -0.748D-02 0.152D-01 0.955D-01 0.314D+00 0.590D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=4.52D-07 DE=-1.35D-10 OVMax= 8.12D-07 SCF Done: E(RB3LYP) = -3496.06550165 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470073725315D+03 PE=-2.598221392746D+04 EE= 1.011062291533D+04 Leave Link 502 at Thu Oct 23 08:27:40 2014, MaxMem= 1048576000 cpu: 2276.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:27:41 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:27:41 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 08:28:56 2014, MaxMem= 1048576000 cpu: 603.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90465675D+00 7.05598714D-01-1.99587866D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195861 -0.000545785 -0.000427530 2 6 0.000324222 -0.000368814 -0.000195475 3 6 -0.000673906 -0.000200052 -0.000048329 4 6 0.000036403 0.000386671 -0.000194599 5 6 0.000074330 0.000094349 0.000121191 6 1 0.000446206 -0.000334565 0.000257328 7 1 0.000144075 0.000073278 0.000378635 8 1 0.000070633 0.000053711 0.000034021 9 1 0.000086235 0.000227714 -0.000269529 10 8 -0.000902115 0.000696942 -0.000150359 11 8 -0.001329886 0.000404266 0.002107017 12 8 0.000688566 0.000160170 0.001118540 13 1 0.000339869 -0.000341697 -0.000783320 14 8 0.000327725 -0.000962370 -0.000308407 15 1 -0.000523564 0.000372801 0.000252597 16 6 -0.000002427 0.000403759 0.000567171 17 8 -0.001457331 -0.000945617 0.000870501 18 8 0.000373454 -0.000078346 -0.000507426 19 6 -0.000784151 0.000490134 -0.000383882 20 1 -0.000024545 -0.000067176 -0.000024218 21 1 -0.000076017 0.000009789 0.000008228 22 1 0.000562758 -0.000835771 0.000202241 23 6 0.001264261 -0.002325114 -0.002888526 24 6 -0.001095934 -0.000924196 0.000769218 25 6 -0.000460663 0.000586772 -0.000048691 26 6 -0.000106746 0.000254541 0.000215380 27 6 0.000179874 -0.000375451 0.000109298 28 1 -0.000615534 0.000684500 -0.000016996 29 1 -0.000072940 -0.000382333 -0.000356749 30 1 -0.000066992 -0.000162490 0.000332794 31 1 0.000187580 0.000208826 0.000023208 32 1 0.000033098 -0.000011004 -0.000287713 33 8 -0.003107286 0.001284356 -0.001483629 34 8 0.000423294 0.001996475 0.001516425 35 8 -0.000145916 -0.000257933 -0.000365909 36 1 0.000310477 -0.001055429 0.000966657 37 8 0.000207504 -0.000250258 0.000208767 38 1 -0.000026723 -0.000255659 0.000185503 39 6 0.003238949 0.001863085 0.001581168 40 8 -0.000984165 -0.000635491 0.000777465 41 8 -0.000712595 0.000526242 -0.001299384 42 6 0.000451889 0.000860309 0.000039173 43 6 0.001483377 0.000317121 -0.000852507 44 6 0.000128499 0.000000043 -0.000429513 45 6 0.000502773 0.001144123 -0.000081511 46 6 0.000010114 -0.000433610 -0.000646065 47 1 0.000209248 -0.000270028 0.000178864 48 1 -0.000203969 0.000024892 0.000102402 49 1 0.000128213 0.000054233 0.000220320 50 1 0.000007029 0.000032178 0.000307573 51 1 -0.000132370 -0.000098501 -0.000091470 52 8 0.000190454 -0.000040963 -0.000266436 53 8 -0.000823878 -0.000988741 -0.000451240 54 8 0.000013825 -0.000417242 0.000390639 55 1 0.000703552 0.000375331 0.000085742 56 8 -0.000238287 -0.000654797 -0.000847493 57 1 -0.000211361 0.000115602 0.000184298 58 6 -0.004713111 -0.003181537 0.000832589 59 8 0.002511340 0.001251590 -0.001165423 60 8 0.001329825 0.001269391 -0.000595743 61 6 -0.000138795 -0.001138579 0.001071464 62 1 -0.000037286 0.000001881 -0.000025009 63 1 -0.000134620 0.000400552 0.000189787 64 1 -0.000006366 0.000147807 0.000181074 65 6 0.000250391 -0.000394318 0.000317786 66 6 -0.000208088 0.000215619 0.000121415 67 6 0.000087208 0.000226866 0.000245099 68 6 -0.000147831 -0.000537777 -0.000341253 69 6 0.000463232 0.000505494 0.000710622 70 1 -0.000160363 0.000288319 -0.000100170 71 1 0.000187203 -0.000077399 0.000053280 72 1 0.000088334 -0.000315234 -0.000540705 73 1 -0.000129364 0.000046281 -0.000116942 74 1 0.000039628 -0.000134015 0.000013180 75 8 -0.000183403 0.000076036 -0.000546758 76 8 -0.000172739 -0.000214087 0.000286961 77 1 0.000117362 0.000112487 -0.000092382 78 8 -0.000038691 0.000075223 -0.000035364 79 1 0.000121519 -0.000056274 0.000113658 80 8 0.000186780 0.000966424 0.001692686 81 1 -0.000514941 -0.000371749 -0.000993978 82 6 -0.000239223 0.000056133 -0.000685736 83 8 -0.000092038 -0.000194696 0.000723933 84 8 -0.000021795 0.000345868 -0.000038740 85 6 0.000136342 -0.000062855 -0.000440618 86 1 -0.000031681 0.000015902 0.000080776 87 1 -0.000038481 -0.000011345 0.000019287 88 1 0.000010148 0.000029023 0.000044018 89 6 0.000062176 -0.000063543 0.000430477 90 1 0.000063554 0.000042908 0.000074069 91 1 -0.000123354 -0.000098288 -0.000125615 92 1 0.000155100 -0.000029021 0.000009337 93 19 0.002756981 0.001324135 -0.001772518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713111 RMS 0.000773463 Leave Link 716 at Thu Oct 23 08:28:56 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 0.002741761 RMS 0.000477859 Search for a local minimum. Step number 26 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47786D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.73D-03 DEPred=-2.13D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.0494D-01 1.1479D+00 Trust test= 8.12D-01 RLast= 3.83D-01 DXMaxT set to 8.05D-01 ITU= 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00159 0.00327 0.00353 0.00486 0.00502 Eigenvalues --- 0.00526 0.00567 0.00627 0.00738 0.00821 Eigenvalues --- 0.00875 0.00880 0.01101 0.01125 0.01219 Eigenvalues --- 0.01306 0.01334 0.01433 0.01452 0.01473 Eigenvalues --- 0.01505 0.01519 0.01524 0.01562 0.01586 Eigenvalues --- 0.01594 0.01600 0.01634 0.01655 0.01662 Eigenvalues --- 0.01683 0.01714 0.01728 0.01889 0.01962 Eigenvalues --- 0.02177 0.02214 0.02251 0.02253 0.02367 Eigenvalues --- 0.02560 0.02762 0.02971 0.02995 0.03007 Eigenvalues --- 0.03144 0.03206 0.03334 0.03631 0.03824 Eigenvalues --- 0.04066 0.04086 0.04233 0.04362 0.04397 Eigenvalues --- 0.04444 0.04495 0.04549 0.04625 0.04716 Eigenvalues --- 0.04743 0.04777 0.04815 0.04882 0.04926 Eigenvalues --- 0.04959 0.05009 0.05040 0.05192 0.05280 Eigenvalues --- 0.05344 0.05401 0.05463 0.05565 0.05650 Eigenvalues --- 0.05750 0.05813 0.06063 0.06097 0.06190 Eigenvalues --- 0.06246 0.06299 0.06458 0.06557 0.06576 Eigenvalues --- 0.06681 0.06779 0.06835 0.06959 0.07062 Eigenvalues --- 0.07092 0.07164 0.07193 0.07256 0.07381 Eigenvalues --- 0.07416 0.07593 0.07797 0.07903 0.07944 Eigenvalues --- 0.08007 0.08371 0.08611 0.08906 0.09186 Eigenvalues --- 0.09334 0.09569 0.09879 0.10306 0.10347 Eigenvalues --- 0.10386 0.10512 0.10653 0.10791 0.10810 Eigenvalues --- 0.10932 0.11038 0.11497 0.11631 0.12167 Eigenvalues --- 0.12502 0.13078 0.13288 0.13888 0.14097 Eigenvalues --- 0.14507 0.14830 0.14948 0.15323 0.15668 Eigenvalues --- 0.15871 0.15952 0.15977 0.15985 0.15990 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16021 0.16034 0.16082 Eigenvalues --- 0.16217 0.16309 0.16534 0.16752 0.17016 Eigenvalues --- 0.17142 0.17369 0.17700 0.17988 0.18247 Eigenvalues --- 0.18673 0.19320 0.19682 0.19991 0.20260 Eigenvalues --- 0.20602 0.20741 0.21141 0.22275 0.23355 Eigenvalues --- 0.23747 0.24493 0.24746 0.24854 0.24909 Eigenvalues --- 0.24973 0.25012 0.25044 0.25131 0.25353 Eigenvalues --- 0.25424 0.25627 0.25872 0.26090 0.26393 Eigenvalues --- 0.26713 0.26777 0.26907 0.26998 0.27317 Eigenvalues --- 0.27580 0.28279 0.28804 0.28860 0.29175 Eigenvalues --- 0.29658 0.30224 0.30974 0.31452 0.31460 Eigenvalues --- 0.31489 0.31542 0.31620 0.31638 0.31722 Eigenvalues --- 0.31755 0.31809 0.31814 0.31887 0.31915 Eigenvalues --- 0.31928 0.31955 0.32004 0.32040 0.32111 Eigenvalues --- 0.32895 0.33441 0.33739 0.34007 0.34068 Eigenvalues --- 0.34112 0.34167 0.34202 0.34223 0.34226 Eigenvalues --- 0.34239 0.34271 0.34380 0.34462 0.34484 Eigenvalues --- 0.35001 0.37314 0.39025 0.39585 0.39897 Eigenvalues --- 0.40015 0.40417 0.40929 0.41200 0.41307 Eigenvalues --- 0.41983 0.42266 0.42478 0.42607 0.43177 Eigenvalues --- 0.43397 0.43891 0.44132 0.44423 0.44645 Eigenvalues --- 0.44837 0.45135 0.45240 0.45623 0.45758 Eigenvalues --- 0.46557 0.48189 0.50022 0.51532 0.53904 Eigenvalues --- 0.54005 0.55121 0.55646 0.56020 0.56506 Eigenvalues --- 0.56998 0.57500 0.57703 0.57844 0.58026 Eigenvalues --- 0.58111 0.58606 0.59305 0.87481 0.94914 Eigenvalues --- 0.96918 0.97012 1.01068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-3.22388240D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.73D-03 SmlDif= 1.00D-05 RMS Error= 0.1517476084D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.91677 0.08323 Iteration 1 RMS(Cart)= 0.07072426 RMS(Int)= 0.00104119 Iteration 2 RMS(Cart)= 0.00299373 RMS(Int)= 0.00004673 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00004672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004672 ITry= 1 IFail=0 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 8.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53136 -0.00018 -0.00002 0.00004 0.00002 2.53139 R2 2.59610 -0.00069 -0.00001 -0.00125 -0.00110 2.59501 R3 2.86185 -0.00046 -0.00004 0.00066 0.00060 2.86245 R4 2.89498 -0.00125 -0.00068 -0.00082 -0.00150 2.89347 R5 2.06301 -0.00028 -0.00016 0.00016 0.00000 2.06300 R6 2.72183 -0.00088 -0.00006 -0.00167 -0.00166 2.72018 R7 2.66302 -0.00137 -0.00016 -0.00188 -0.00201 2.66101 R8 2.90596 0.00003 0.00001 -0.00036 -0.00038 2.90557 R9 2.07463 -0.00028 -0.00010 0.00013 0.00003 2.07466 R10 2.69388 0.00031 -0.00005 0.00068 0.00063 2.69451 R11 2.84315 -0.00010 -0.00013 0.00051 0.00035 2.84350 R12 2.07309 -0.00014 -0.00011 0.00073 0.00062 2.07371 R13 2.70140 0.00058 0.00022 0.00040 0.00062 2.70203 R14 2.04951 0.00002 -0.00003 0.00036 0.00033 2.04984 R15 5.42802 0.00086 -0.00458 0.01479 0.01030 5.43832 R16 2.69373 0.00013 -0.00024 0.00070 0.00047 2.69420 R17 5.28812 -0.00037 -0.00561 0.01636 0.01070 5.29882 R18 1.83831 0.00087 0.00015 -0.00021 -0.00006 1.83825 R19 1.83131 0.00014 0.00003 -0.00005 -0.00002 1.83129 R20 2.55826 -0.00084 0.00014 -0.00343 -0.00328 2.55499 R21 2.27822 -0.00009 -0.00004 -0.00001 -0.00004 2.27817 R22 2.71933 0.00057 0.00014 -0.00065 -0.00056 2.71877 R23 7.45815 0.00114 -0.00726 0.14059 0.13322 7.59137 R24 2.06750 0.00000 -0.00001 0.00006 0.00005 2.06755 R25 2.06118 -0.00004 0.00000 -0.00021 -0.00021 2.06097 R26 2.06722 0.00004 0.00000 0.00002 0.00001 2.06724 R27 6.97309 -0.00024 -0.00384 0.08479 0.08096 7.05404 R28 2.91616 0.00129 0.00000 0.00573 0.00572 2.92188 R29 2.06812 -0.00066 -0.00038 0.00017 -0.00021 2.06790 R30 2.70733 -0.00083 0.00053 -0.00773 -0.00720 2.70014 R31 2.88549 0.00033 0.00048 -0.00156 -0.00108 2.88441 R32 2.89492 0.00083 0.00028 0.00250 0.00279 2.89771 R33 2.07393 -0.00025 -0.00009 0.00034 0.00024 2.07417 R34 2.69081 0.00131 0.00007 0.00150 0.00158 2.69239 R35 2.66974 0.00116 0.00062 -0.00061 0.00001 2.66975 R36 2.94089 -0.00049 -0.00023 -0.00107 -0.00127 2.93962 R37 2.08122 -0.00006 -0.00003 0.00010 0.00007 2.08129 R38 2.66685 0.00010 0.00005 -0.00094 -0.00088 2.66597 R39 2.91937 0.00058 0.00046 -0.00171 -0.00125 2.91813 R40 2.07785 -0.00015 -0.00007 0.00008 0.00001 2.07786 R41 2.67368 0.00029 0.00008 -0.00011 -0.00003 2.67365 R42 2.07282 -0.00017 0.00003 -0.00036 -0.00033 2.07249 R43 5.59156 0.00015 0.00228 -0.01188 -0.00961 5.58195 R44 2.71485 0.00094 0.00025 0.00151 0.00176 2.71661 R45 1.85671 0.00077 0.00006 0.00034 0.00040 1.85711 R46 1.83293 0.00028 0.00007 0.00003 0.00010 1.83304 R47 2.50475 -0.00099 -0.00039 0.00050 0.00011 2.50486 R48 2.31141 -0.00006 0.00009 -0.00035 -0.00026 2.31116 R49 2.74205 -0.00038 -0.00006 0.00053 0.00046 2.74251 R50 2.91995 -0.00022 -0.00014 -0.00341 -0.00355 2.91640 R51 2.06724 -0.00012 -0.00006 0.00011 0.00005 2.06729 R52 2.69221 0.00002 -0.00018 0.00164 0.00151 2.69372 R53 2.89422 0.00029 -0.00002 -0.00057 -0.00058 2.89363 R54 2.93725 -0.00073 -0.00036 0.00227 0.00187 2.93912 R55 2.06392 0.00001 -0.00014 0.00066 0.00052 2.06444 R56 2.71793 0.00052 -0.00036 0.00431 0.00391 2.72184 R57 2.65055 -0.00111 0.00050 -0.00556 -0.00506 2.64550 R58 2.90360 0.00019 0.00011 0.00030 0.00043 2.90403 R59 2.07671 -0.00015 -0.00010 0.00031 0.00021 2.07692 R60 2.66842 -0.00014 0.00012 -0.00105 -0.00093 2.66749 R61 2.96008 0.00033 0.00026 0.00114 0.00142 2.96149 R62 2.06476 -0.00023 -0.00011 0.00026 0.00015 2.06491 R63 2.69556 0.00038 0.00004 0.00004 0.00007 2.69563 R64 2.05437 -0.00023 -0.00017 0.00054 0.00036 2.05473 R65 2.70694 -0.00007 -0.00022 0.00205 0.00183 2.70877 R66 1.84735 0.00076 0.00010 0.00070 0.00080 1.84815 R67 1.83633 0.00026 0.00012 -0.00025 -0.00012 1.83621 R68 2.53077 -0.00080 0.00044 -0.00735 -0.00691 2.52386 R69 2.30896 0.00073 -0.00006 0.00160 0.00154 2.31051 R70 2.73731 0.00128 0.00019 -0.00026 -0.00007 2.73724 R71 2.06023 0.00001 0.00000 -0.00027 -0.00027 2.05997 R72 2.05627 -0.00045 -0.00008 0.00022 0.00014 2.05641 R73 2.06072 0.00011 -0.00005 0.00074 0.00069 2.06142 R74 2.89217 -0.00010 -0.00009 0.00141 0.00131 2.89348 R75 2.07691 -0.00026 -0.00001 -0.00072 -0.00073 2.07618 R76 2.70236 0.00010 -0.00005 0.00056 0.00052 2.70288 R77 2.89800 0.00019 -0.00016 0.00233 0.00217 2.90018 R78 2.90555 -0.00023 -0.00014 0.00018 0.00003 2.90558 R79 2.06973 -0.00014 -0.00005 -0.00001 -0.00006 2.06967 R80 2.67898 0.00025 -0.00005 0.00037 0.00033 2.67931 R81 2.66730 0.00010 0.00007 -0.00003 0.00004 2.66735 R82 2.91279 0.00014 -0.00009 0.00151 0.00142 2.91422 R83 2.07051 -0.00019 -0.00003 -0.00033 -0.00036 2.07015 R84 2.66500 0.00006 0.00006 -0.00022 -0.00016 2.66484 R85 2.91917 0.00023 0.00005 0.00066 0.00071 2.91988 R86 2.07094 -0.00018 -0.00002 -0.00039 -0.00041 2.07053 R87 2.67512 0.00027 0.00019 -0.00112 -0.00093 2.67419 R88 2.07569 -0.00007 -0.00005 0.00028 0.00023 2.07591 R89 1.83405 0.00018 0.00007 -0.00003 0.00004 1.83409 R90 1.83761 0.00017 0.00008 -0.00015 -0.00007 1.83754 R91 1.83663 0.00074 -0.00004 0.00157 0.00153 1.83816 R92 2.52085 -0.00017 -0.00015 0.00062 0.00047 2.52132 R93 2.30068 -0.00011 0.00005 -0.00047 -0.00042 2.30026 R94 2.72803 0.00031 0.00005 0.00074 0.00079 2.72882 R95 2.06438 -0.00003 0.00000 -0.00009 -0.00009 2.06429 R96 2.05831 -0.00004 -0.00001 -0.00007 -0.00008 2.05823 R97 2.06428 -0.00003 -0.00001 -0.00008 -0.00008 2.06419 R98 2.05675 -0.00008 -0.00002 -0.00008 -0.00010 2.05665 R99 2.06366 0.00004 -0.00002 0.00019 0.00017 2.06383 R100 2.06266 0.00008 0.00002 -0.00002 0.00000 2.06265 A1 2.16966 0.00020 0.00016 -0.00093 -0.00079 2.16886 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0.00187 0.00186 -1.03220 D285 -3.10539 0.00032 -0.00016 0.00822 0.00807 -3.09733 D286 -1.02543 -0.00006 -0.00015 0.00443 0.00428 -1.02115 D287 1.02138 -0.00024 -0.00009 0.00283 0.00274 1.02412 D288 -0.92296 -0.00004 0.00146 -0.00971 -0.00824 -0.93120 D289 1.25150 -0.00001 0.00173 -0.01063 -0.00890 1.24260 D290 -2.95411 -0.00002 0.00149 -0.00899 -0.00750 -2.96160 D291 -1.15239 0.00006 0.00023 -0.01457 -0.01435 -1.16673 D292 0.92927 -0.00020 0.00026 -0.01135 -0.01110 0.91817 D293 3.02715 -0.00004 -0.00008 -0.00829 -0.00838 3.01877 D294 3.05246 0.00010 0.00013 -0.01215 -0.01202 3.04044 D295 -1.14907 -0.00015 0.00016 -0.00893 -0.00877 -1.15784 D296 0.94882 0.00001 -0.00018 -0.00587 -0.00605 0.94276 D297 1.03043 -0.00013 -0.00016 -0.01044 -0.01060 1.01983 D298 3.11209 -0.00039 -0.00014 -0.00722 -0.00735 3.10474 D299 -1.07321 -0.00023 -0.00047 -0.00416 -0.00463 -1.07785 D300 0.89364 0.00063 -0.00683 0.08665 0.07982 0.97345 D301 -1.25508 0.00046 -0.00665 0.08093 0.07428 -1.18080 D302 2.97146 0.00052 -0.00680 0.08458 0.07778 3.04924 D303 -3.10556 0.00003 -0.00070 0.01421 0.01349 -3.09207 D304 0.04209 0.00005 0.00036 -0.00781 -0.00743 0.03466 D305 1.05330 -0.00002 0.00012 -0.00138 -0.00126 1.05204 D306 3.13927 -0.00001 0.00009 -0.00113 -0.00103 3.13824 D307 -1.05644 -0.00001 0.00011 -0.00112 -0.00101 -1.05745 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.425800 0.001800 NO RMS Displacement 0.071014 0.001200 NO Predicted change in Energy=-6.906211D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:28:57 2014, MaxMem= 1048576000 cpu: 2.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.625817 0.970154 1.705891 2 6 0 -5.296337 -0.270601 -0.345074 3 6 0 -6.175286 0.806337 -0.987029 4 6 0 -7.357693 1.106386 -0.051087 5 6 0 -6.838096 1.398900 1.330444 6 1 0 -6.578988 0.428288 -1.935398 7 1 0 -7.874091 1.992201 -0.442062 8 1 0 -7.433142 2.001864 2.007929 9 1 0 -5.822396 -1.217843 -0.211687 10 8 0 -4.806720 0.189288 0.928036 11 8 0 -4.080902 -0.420283 -1.040191 12 8 0 -5.432561 2.008670 -1.176431 13 1 0 -4.858400 1.903236 -1.954558 14 8 0 -8.246261 -0.012016 -0.115080 15 1 0 -8.406915 -0.331036 0.785765 16 6 0 -4.898839 1.224239 3.010263 17 8 0 -4.578921 2.492945 3.350930 18 8 0 -4.490058 0.304776 3.674232 19 6 0 -5.170253 3.672045 2.776524 20 1 0 -6.148055 3.859600 3.230152 21 1 0 -4.494039 4.486272 3.039618 22 1 0 -5.279792 3.605615 1.690117 23 6 0 -2.550011 -0.790651 -2.729333 24 6 0 -1.486332 -1.484933 -0.663389 25 6 0 -1.991378 -2.869665 -1.086196 26 6 0 -3.473143 -2.781064 -1.551332 27 6 0 -3.823823 -1.370154 -2.071842 28 1 0 -2.145763 -1.502880 -3.455126 29 1 0 -1.952630 -3.513228 -0.193254 30 1 0 -3.566706 -3.471956 -2.401586 31 1 0 -4.660224 -1.423078 -2.779240 32 1 0 -2.079815 -1.151674 0.197688 33 8 0 -1.590209 -0.519631 -1.706132 34 8 0 -0.150855 -1.539036 -0.205689 35 8 0 -1.224913 -3.394473 -2.147975 36 1 0 -0.320010 -3.570701 -1.807577 37 8 0 -4.399528 -3.075490 -0.523285 38 1 0 -4.355247 -4.023557 -0.323011 39 6 0 -2.885051 0.526700 -3.423681 40 8 0 -3.098731 0.342180 -4.718782 41 8 0 -2.999661 1.599141 -2.847062 42 6 0 1.703667 -0.083802 0.025687 43 6 0 3.599134 -1.492951 0.304940 44 6 0 3.340110 -1.879186 -1.179221 45 6 0 1.858354 -2.161740 -1.472748 46 6 0 0.944723 -0.995662 -0.961367 47 1 0 2.374395 0.577563 -0.530616 48 1 0 3.913199 -2.793903 -1.386073 49 1 0 1.768238 -2.240055 -2.558909 50 1 0 0.575772 -0.396792 -1.790519 51 1 0 3.811430 -2.372926 0.916520 52 8 0 2.441868 -0.903923 0.928118 53 8 0 4.663526 -0.584258 0.339145 54 8 0 3.709461 -0.837912 -2.057785 55 1 0 4.666462 -0.695931 -1.914710 56 8 0 1.438574 -3.425629 -0.961694 57 1 0 1.159639 -3.290283 -0.040804 58 6 0 0.647057 0.811774 0.678549 59 8 0 0.110092 0.621751 1.886569 60 8 0 0.163337 1.692859 -0.017598 61 6 0 0.497837 -0.390455 2.847406 62 1 0 -0.286949 -0.357069 3.603240 63 1 0 0.541050 -1.371901 2.379342 64 1 0 1.455706 -0.133414 3.301698 65 6 0 7.007377 -0.151056 0.669306 66 6 0 6.627235 1.806438 1.976538 67 6 0 5.354071 1.221521 2.609817 68 6 0 5.433663 -0.318339 2.635996 69 6 0 5.761369 -0.848428 1.222117 70 1 0 7.860717 -0.445077 1.295752 71 1 0 4.510166 1.515456 1.976179 72 1 0 6.234749 -0.618842 3.320447 73 1 0 5.940853 -1.931095 1.270870 74 1 0 6.513684 2.883114 1.811059 75 8 0 6.871036 1.272636 0.685859 76 8 0 7.678177 1.534524 2.878709 77 1 0 8.458337 2.046266 2.611395 78 8 0 5.113720 1.791471 3.877086 79 1 0 5.929756 1.677295 4.393401 80 8 0 4.255116 -0.924280 3.132414 81 1 0 3.515182 -0.602557 2.589129 82 6 0 7.358235 -0.507207 -0.781687 83 8 0 8.631158 -0.192817 -1.028622 84 8 0 6.608359 -0.988116 -1.611207 85 6 0 9.092014 -0.412668 -2.379360 86 1 0 8.504765 0.185486 -3.079812 87 1 0 10.134850 -0.098383 -2.381582 88 1 0 9.003709 -1.469492 -2.641086 89 6 0 -3.510861 1.498529 -5.492863 90 1 0 -3.647202 1.126692 -6.506576 91 1 0 -4.444787 1.903510 -5.097235 92 1 0 -2.731798 2.262155 -5.456405 93 19 0 -2.564102 1.713551 -0.035922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0930232 0.0258809 0.0230883 Leave Link 202 at Thu Oct 23 08:28:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8897.8907895355 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:28:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.80D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 769 775 778 785 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:29:00 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:29:00 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.004086 0.000698 0.003423 Rot= 1.000000 -0.000221 0.000258 0.000116 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84029819718 Leave Link 401 at Thu Oct 23 08:29:18 2014, MaxMem= 1048576000 cpu: 144.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.03941409945 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.03941409945 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.875 Goal= None Shift= 0.000 GapD= 0.875 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.39D-04 MaxDP=2.42D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-04 CP: 1.00D+00 E= -3496.06607264561 Delta-E= -0.026658546160 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06607264561 IErMin= 2 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: -0.636D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=2.51D-03 DE=-2.67D-02 OVMax= 3.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 1.08D+00 E= -3496.06627246131 Delta-E= -0.000199815693 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.06627246131 IErMin= 3 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.438D-01 0.565D+00 0.479D+00 Coeff-En: 0.000D+00 0.989D-01 0.901D+00 Coeff: -0.437D-01 0.564D+00 0.480D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.50D-03 DE=-2.00D-04 OVMax= 2.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.09D+00 5.45D-01 E= -3496.06643978422 Delta-E= -0.000167322916 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06643978422 IErMin= 4 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.160D+00 0.266D+00 0.588D+00 Coeff: -0.139D-01 0.160D+00 0.266D+00 0.588D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=4.67D-04 DE=-1.67D-04 OVMax= 1.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 1.09D+00 6.18D-01 7.36D-01 E= -3496.06645688505 Delta-E= -0.000017100831 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06645688505 IErMin= 5 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.507D-01 0.121D+00 0.346D+00 0.487D+00 Coeff: -0.483D-02 0.507D-01 0.121D+00 0.346D+00 0.487D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.30D-04 DE=-1.71D-05 OVMax= 3.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.09D+00 6.28D-01 7.89D-01 6.45D-01 E= -3496.06645897474 Delta-E= -0.000002089690 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06645897474 IErMin= 6 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.443D-02 0.186D-01 0.928D-01 0.312D+00 0.581D+00 Coeff: 0.157D-04-0.443D-02 0.186D-01 0.928D-01 0.312D+00 0.581D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=1.19D-04 DE=-2.09D-06 OVMax= 1.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.09D+00 6.34D-01 8.01D-01 7.13D-01 CP: 6.38D-01 E= -3496.06645934264 Delta-E= -0.000000367898 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06645934264 IErMin= 7 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 4.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.845D-02-0.246D-02 0.170D-01 0.129D+00 0.341D+00 Coeff-Com: 0.523D+00 Coeff: 0.531D-03-0.845D-02-0.246D-02 0.170D-01 0.129D+00 0.341D+00 Coeff: 0.523D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.17D-05 DE=-3.68D-07 OVMax= 4.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.09D+00 6.34D-01 8.04D-01 7.35D-01 CP: 6.93D-01 6.47D-01 E= -3496.06645938680 Delta-E= -0.000000044165 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06645938680 IErMin= 8 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.438D-02-0.328D-02 0.412D-03 0.416D-01 0.135D+00 Coeff-Com: 0.290D+00 0.540D+00 Coeff: 0.299D-03-0.438D-02-0.328D-02 0.412D-03 0.416D-01 0.135D+00 Coeff: 0.290D+00 0.540D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.62D-05 DE=-4.42D-08 OVMax= 3.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 1.09D+00 6.34D-01 8.05D-01 7.38D-01 CP: 7.11D-01 6.99D-01 7.19D-01 E= -3496.06645939017 Delta-E= -0.000000003367 Rises=F Damp=F DIIS: error= 9.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06645939017 IErMin= 9 ErrMin= 9.36D-07 ErrMax= 9.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-04-0.933D-03-0.153D-02-0.331D-02-0.948D-03 0.143D-01 Coeff-Com: 0.761D-01 0.357D+00 0.560D+00 Coeff: 0.746D-04-0.933D-03-0.153D-02-0.331D-02-0.948D-03 0.143D-01 Coeff: 0.761D-01 0.357D+00 0.560D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=5.12D-06 DE=-3.37D-09 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.09D+00 6.34D-01 8.06D-01 7.39D-01 CP: 7.14D-01 7.17D-01 8.23D-01 6.82D-01 E= -3496.06645939107 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06645939107 IErMin=10 ErrMin= 2.79D-07 ErrMax= 2.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05 0.748D-04-0.390D-03-0.181D-02-0.566D-02-0.924D-02 Coeff-Com: 0.441D-02 0.126D+00 0.305D+00 0.581D+00 Coeff: 0.167D-05 0.748D-04-0.390D-03-0.181D-02-0.566D-02-0.924D-02 Coeff: 0.441D-02 0.126D+00 0.305D+00 0.581D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.45D-06 DE=-8.97D-10 OVMax= 2.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 1.00D+00 1.09D+00 6.34D-01 8.06D-01 7.39D-01 CP: 7.14D-01 7.23D-01 8.43D-01 7.31D-01 6.89D-01 E= -3496.06645939103 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06645939107 IErMin=11 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-05 0.144D-03-0.786D-04-0.757D-03-0.333D-02-0.704D-02 Coeff-Com: -0.519D-02 0.393D-01 0.126D+00 0.352D+00 0.499D+00 Coeff: -0.669D-05 0.144D-03-0.786D-04-0.757D-03-0.333D-02-0.704D-02 Coeff: -0.519D-02 0.393D-01 0.126D+00 0.352D+00 0.499D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=5.24D-07 DE= 3.64D-11 OVMax= 7.94D-07 SCF Done: E(RB3LYP) = -3496.06645939 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470074480624D+03 PE=-2.596710495467D+04 EE= 1.010307322512D+04 Leave Link 502 at Thu Oct 23 08:34:01 2014, MaxMem= 1048576000 cpu: 2248.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:34:01 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:34:01 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 08:35:17 2014, MaxMem= 1048576000 cpu: 605.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.91756817D+00 6.69038799D-01-1.97486190D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122747 -0.000547316 -0.000234961 2 6 0.000242776 -0.000423906 -0.000184064 3 6 -0.000810739 0.000075836 0.000064057 4 6 0.000086177 0.000574633 -0.000280405 5 6 0.000120234 0.000086347 -0.000054405 6 1 0.000325271 -0.000152867 0.000212842 7 1 0.000056271 0.000080281 0.000368050 8 1 0.000007014 -0.000109799 -0.000030794 9 1 0.000075127 0.000281723 -0.000143942 10 8 -0.000808976 0.000225908 0.000303714 11 8 0.000195731 0.000914884 0.001610474 12 8 0.000368030 0.000376015 0.001049173 13 1 0.000084049 -0.000283198 -0.000727956 14 8 0.000552428 -0.000964106 -0.000303349 15 1 -0.000526588 0.000396185 0.000196292 16 6 0.000233839 -0.000063715 -0.000275914 17 8 -0.001530689 -0.000222568 0.001082685 18 8 0.000272916 -0.000196023 -0.000227604 19 6 -0.000718788 0.000633107 -0.000187924 20 1 0.000023911 0.000022214 -0.000067452 21 1 -0.000074612 0.000079879 0.000000766 22 1 0.000557938 -0.000966994 0.000243336 23 6 -0.000411877 -0.002665814 -0.002481685 24 6 -0.000221982 -0.000936575 -0.000806331 25 6 -0.000808002 0.000454821 0.000107314 26 6 0.000160000 0.000286547 -0.000147052 27 6 -0.000200606 -0.000367074 -0.000056434 28 1 -0.000518646 0.000228875 0.000048523 29 1 0.000092598 -0.000145487 -0.000186333 30 1 -0.000028261 -0.000214686 0.000449068 31 1 0.000256856 0.000123108 -0.000016622 32 1 0.000342394 0.000006432 -0.000041588 33 8 -0.002981916 0.001274477 -0.001101691 34 8 0.000452579 0.000386067 0.001744984 35 8 0.000292855 -0.000022146 0.000233682 36 1 0.000851083 -0.000334404 -0.000117217 37 8 0.000073693 -0.000307058 0.000188208 38 1 0.000020436 -0.000199047 0.000048420 39 6 0.002320561 0.002099477 0.002090368 40 8 -0.000713985 -0.000707211 0.000191977 41 8 -0.000721885 0.000173415 -0.000959648 42 6 0.000148774 0.000500201 -0.000225936 43 6 0.001430927 -0.000279827 -0.000584718 44 6 0.000269928 0.000959682 -0.000800057 45 6 0.000094369 0.001068672 -0.000538237 46 6 0.000122202 -0.000585722 -0.001090034 47 1 0.000315428 -0.000294801 0.000212770 48 1 -0.000333395 -0.000229799 0.000090552 49 1 0.000059161 0.000081782 0.000281512 50 1 0.000131241 -0.000336418 0.000267818 51 1 -0.000064267 -0.000077859 -0.000117379 52 8 -0.000219871 0.000019850 -0.000371892 53 8 -0.000627600 -0.000745839 -0.000319035 54 8 -0.000502072 -0.000860558 0.000796652 55 1 0.001092771 0.001351634 -0.000034181 56 8 -0.001249333 -0.000653568 -0.000007698 57 1 -0.000035768 0.000088734 0.000411070 58 6 -0.003394858 -0.001664571 0.000241511 59 8 0.001766898 0.001185296 -0.000575471 60 8 0.000022576 0.000879482 0.000073838 61 6 0.000316259 -0.000663391 0.001001117 62 1 -0.000029240 -0.000096209 0.000026038 63 1 -0.000095694 0.000350147 0.000100330 64 1 -0.000112694 -0.000030126 0.000096573 65 6 0.000589671 -0.000940569 0.000594813 66 6 -0.000197225 0.000289796 0.000349891 67 6 0.000192608 0.000122743 -0.000047237 68 6 0.000100789 -0.000269772 0.000029392 69 6 -0.000368698 0.000016995 0.000426761 70 1 -0.000373624 0.000282693 -0.000031112 71 1 0.000110693 -0.000055685 0.000038412 72 1 0.000203406 -0.000200371 -0.000357448 73 1 0.000141518 -0.000013959 -0.000070350 74 1 0.000021985 -0.000123082 -0.000034297 75 8 -0.000289008 -0.000144324 -0.000911203 76 8 -0.000197443 -0.000180670 0.000267345 77 1 0.000091331 0.000092763 -0.000076559 78 8 -0.000100456 -0.000076284 -0.000044904 79 1 0.000139965 0.000024450 0.000110581 80 8 0.000698805 0.000797068 0.001422206 81 1 -0.000523378 -0.000018970 -0.000220674 82 6 -0.001456573 0.001763182 -0.000997213 83 8 0.000187094 -0.000853946 0.000669324 84 8 0.000806487 -0.000483065 -0.000041967 85 6 0.000014869 0.000027183 -0.000298491 86 1 -0.000041691 0.000009631 0.000078863 87 1 -0.000013196 -0.000031213 0.000015072 88 1 0.000030532 0.000014182 0.000031221 89 6 0.000782035 -0.000172577 0.000410270 90 1 0.000067731 0.000049028 0.000020926 91 1 -0.000134123 -0.000126948 -0.000061206 92 1 -0.000022856 0.000042405 -0.000059981 93 19 0.003323049 0.001242288 -0.001748140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394858 RMS 0.000699757 Leave Link 716 at Thu Oct 23 08:35:17 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 0.004195866 RMS 0.000502072 Search for a local minimum. Step number 27 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50207D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -9.58D-04 DEPred=-6.91D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 1.3537D+00 1.4829D+00 Trust test= 1.39D+00 RLast= 4.94D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 ITU= 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00105 0.00279 0.00358 0.00477 0.00496 Eigenvalues --- 0.00515 0.00533 0.00593 0.00702 0.00808 Eigenvalues --- 0.00867 0.00918 0.01100 0.01106 0.01238 Eigenvalues --- 0.01315 0.01328 0.01438 0.01469 0.01476 Eigenvalues --- 0.01505 0.01519 0.01534 0.01562 0.01591 Eigenvalues --- 0.01594 0.01601 0.01634 0.01661 0.01682 Eigenvalues --- 0.01714 0.01729 0.01821 0.01894 0.02047 Eigenvalues --- 0.02189 0.02243 0.02251 0.02339 0.02397 Eigenvalues --- 0.02586 0.02766 0.02960 0.02993 0.03024 Eigenvalues --- 0.03127 0.03205 0.03337 0.03656 0.03832 Eigenvalues --- 0.04074 0.04080 0.04284 0.04352 0.04397 Eigenvalues --- 0.04458 0.04492 0.04545 0.04621 0.04711 Eigenvalues --- 0.04724 0.04774 0.04818 0.04857 0.04926 Eigenvalues --- 0.04950 0.04976 0.05020 0.05175 0.05276 Eigenvalues --- 0.05364 0.05424 0.05500 0.05577 0.05612 Eigenvalues --- 0.05745 0.05782 0.06025 0.06121 0.06167 Eigenvalues --- 0.06212 0.06282 0.06550 0.06573 0.06610 Eigenvalues --- 0.06663 0.06718 0.06842 0.06971 0.07053 Eigenvalues --- 0.07083 0.07143 0.07200 0.07252 0.07381 Eigenvalues --- 0.07420 0.07637 0.07728 0.07834 0.07923 Eigenvalues --- 0.08009 0.08343 0.08497 0.08920 0.09189 Eigenvalues --- 0.09320 0.09584 0.09908 0.10298 0.10351 Eigenvalues --- 0.10381 0.10510 0.10792 0.10799 0.10862 Eigenvalues --- 0.10947 0.11050 0.11542 0.11644 0.12224 Eigenvalues --- 0.12334 0.13100 0.13189 0.13919 0.13951 Eigenvalues --- 0.14405 0.14781 0.15074 0.15211 0.15459 Eigenvalues --- 0.15892 0.15914 0.15977 0.15987 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16013 0.16020 0.16054 0.16068 Eigenvalues --- 0.16257 0.16331 0.16509 0.16835 0.16953 Eigenvalues --- 0.17209 0.17448 0.17612 0.18017 0.18436 Eigenvalues --- 0.18608 0.19336 0.19682 0.20056 0.20414 Eigenvalues --- 0.20655 0.20813 0.21137 0.22094 0.23675 Eigenvalues --- 0.23855 0.24486 0.24766 0.24821 0.24963 Eigenvalues --- 0.25003 0.25041 0.25109 0.25350 0.25385 Eigenvalues --- 0.25588 0.25665 0.25915 0.26362 0.26501 Eigenvalues --- 0.26671 0.26778 0.26928 0.27073 0.27432 Eigenvalues --- 0.27669 0.28177 0.28818 0.28996 0.29240 Eigenvalues --- 0.29642 0.30292 0.30855 0.31447 0.31468 Eigenvalues --- 0.31492 0.31540 0.31605 0.31647 0.31723 Eigenvalues --- 0.31763 0.31809 0.31840 0.31896 0.31915 Eigenvalues --- 0.31932 0.31972 0.32001 0.32043 0.32110 Eigenvalues --- 0.32621 0.33356 0.33687 0.34001 0.34055 Eigenvalues --- 0.34077 0.34162 0.34197 0.34223 0.34226 Eigenvalues --- 0.34238 0.34271 0.34376 0.34462 0.34509 Eigenvalues --- 0.34890 0.37397 0.38868 0.39116 0.39882 Eigenvalues --- 0.40024 0.40338 0.40879 0.41177 0.41378 Eigenvalues --- 0.42023 0.42337 0.42462 0.42624 0.43154 Eigenvalues --- 0.43364 0.43894 0.44080 0.44416 0.44597 Eigenvalues --- 0.44831 0.45109 0.45295 0.45626 0.45758 Eigenvalues --- 0.46458 0.48264 0.50396 0.51545 0.53915 Eigenvalues --- 0.54012 0.55069 0.55668 0.56186 0.56553 Eigenvalues --- 0.56897 0.57497 0.57702 0.57839 0.58015 Eigenvalues --- 0.58123 0.58630 0.59689 0.87812 0.94924 Eigenvalues --- 0.96915 0.97027 1.01076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-4.90683481D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.73D-03 SmlDif= 1.00D-05 RMS Error= 0.2757872373D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44940 -0.69313 0.24373 Iteration 1 RMS(Cart)= 0.21421746 RMS(Int)= 0.01655989 Iteration 2 RMS(Cart)= 0.04958923 RMS(Int)= 0.00183571 Iteration 3 RMS(Cart)= 0.00374526 RMS(Int)= 0.00046416 Iteration 4 RMS(Cart)= 0.00001297 RMS(Int)= 0.00046414 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046414 ITry= 1 IFail=0 DXMaxC= 1.69D+00 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53139 -0.00010 -0.00005 0.00088 0.00086 2.53225 R2 2.59501 -0.00067 -0.00053 -0.00342 -0.00309 2.59191 R3 2.86245 -0.00053 0.00016 0.00050 -0.00027 2.86218 R4 2.89347 -0.00026 -0.00267 -0.00345 -0.00621 2.88726 R5 2.06300 -0.00030 -0.00046 -0.00007 -0.00053 2.06248 R6 2.72018 -0.00054 -0.00093 -0.00959 -0.01065 2.70952 R7 2.66101 -0.00071 -0.00137 -0.00772 -0.00899 2.65202 R8 2.90557 -0.00035 -0.00015 -0.00249 -0.00277 2.90280 R9 2.07466 -0.00025 -0.00029 0.00025 -0.00003 2.07462 R10 2.69451 0.00027 0.00013 0.00396 0.00409 2.69861 R11 2.84350 -0.00030 -0.00023 0.00011 -0.00029 2.84321 R12 2.07371 -0.00009 -0.00005 0.00257 0.00252 2.07623 R13 2.70203 0.00043 0.00093 -0.00012 0.00081 2.70284 R14 2.04984 -0.00008 0.00007 0.00097 0.00104 2.05088 R15 5.43832 0.00082 -0.00879 0.12336 0.11557 5.55389 R16 2.69420 0.00073 -0.00048 0.00563 0.00499 2.69919 R17 5.29882 -0.00021 -0.01161 0.08965 0.07795 5.37677 R18 1.83825 0.00067 0.00041 0.00100 0.00141 1.83965 R19 1.83129 0.00014 0.00007 -0.00104 -0.00097 1.83032 R20 2.55499 -0.00005 -0.00106 -0.00845 -0.00986 2.54512 R21 2.27817 0.00011 -0.00013 0.00055 0.00043 2.27860 R22 2.71877 0.00058 0.00015 -0.00265 -0.00362 2.71516 R23 7.59137 0.00117 0.03861 0.40553 0.44382 8.03519 R24 2.06755 -0.00005 -0.00002 -0.00001 -0.00002 2.06752 R25 2.06097 0.00002 -0.00010 -0.00032 -0.00042 2.06055 R26 2.06724 0.00012 0.00000 0.00059 0.00023 2.06746 R27 7.05404 -0.00018 0.02513 0.22890 0.25441 7.30845 R28 2.92188 -0.00005 0.00257 0.00945 0.01176 2.93364 R29 2.06790 -0.00037 -0.00121 0.00028 -0.00093 2.06697 R30 2.70014 -0.00063 -0.00168 -0.02608 -0.02795 2.67219 R31 2.88441 0.00006 0.00091 -0.00443 -0.00352 2.88089 R32 2.89771 -0.00035 0.00208 0.00168 0.00393 2.90164 R33 2.07417 -0.00021 -0.00017 0.00127 0.00110 2.07528 R34 2.69239 0.00087 0.00090 0.00503 0.00603 2.69842 R35 2.66975 -0.00013 0.00182 -0.00325 -0.00144 2.66831 R36 2.93962 -0.00023 -0.00124 -0.00339 -0.00430 2.93532 R37 2.08129 -0.00006 -0.00005 0.00111 0.00106 2.08235 R38 2.66597 0.00066 -0.00025 -0.00003 -0.00027 2.66569 R39 2.91813 0.00074 0.00080 0.00705 0.00782 2.92595 R40 2.07786 -0.00021 -0.00020 0.00071 0.00050 2.07836 R41 2.67365 0.00022 0.00021 -0.00074 -0.00053 2.67312 R42 2.07249 -0.00019 -0.00006 -0.00037 -0.00042 2.07206 R43 5.58195 -0.00021 0.00235 -0.02919 -0.02665 5.55530 R44 2.71661 -0.00079 0.00152 0.00181 0.00333 2.71994 R45 1.85711 0.00080 0.00035 0.00291 0.00326 1.86037 R46 1.83304 0.00021 0.00027 -0.00074 -0.00047 1.83256 R47 2.50486 -0.00035 -0.00109 0.00157 0.00048 2.50534 R48 2.31116 -0.00024 0.00016 -0.00120 -0.00103 2.31012 R49 2.74251 -0.00054 0.00002 -0.00177 -0.00175 2.74076 R50 2.91640 0.00021 -0.00199 -0.01193 -0.01406 2.90234 R51 2.06729 -0.00009 -0.00016 0.00171 0.00154 2.06883 R52 2.69372 0.00031 0.00015 0.00474 0.00521 2.69893 R53 2.89363 0.00145 -0.00031 0.00531 0.00500 2.89863 R54 2.93912 -0.00050 -0.00022 0.00231 0.00199 2.94111 R55 2.06444 -0.00001 -0.00017 0.00288 0.00271 2.06715 R56 2.72184 0.00069 0.00069 0.01362 0.01425 2.73609 R57 2.64550 -0.00109 -0.00079 -0.01676 -0.01756 2.62794 R58 2.90403 0.00025 0.00050 0.00259 0.00325 2.90729 R59 2.07692 0.00000 -0.00021 0.00245 0.00224 2.07916 R60 2.66749 0.00004 -0.00007 -0.00274 -0.00281 2.66468 R61 2.96149 -0.00126 0.00141 -0.00760 -0.00636 2.95513 R62 2.06491 -0.00029 -0.00025 0.00077 0.00052 2.06543 R63 2.69563 0.00103 0.00014 0.00339 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0.00308 0.01004 0.01307 -3.02877 D247 1.14295 -0.00050 0.00143 -0.01244 -0.01102 1.13193 D248 -0.95778 -0.00027 0.00139 -0.01012 -0.00873 -0.96651 D249 1.14077 0.00054 0.00372 0.01339 0.01710 1.15787 D250 -0.95761 -0.00067 0.00207 -0.00908 -0.00700 -0.96461 D251 -3.05835 -0.00043 0.00203 -0.00677 -0.00470 -3.06305 D252 -0.95296 0.00077 0.00404 0.02010 0.02412 -0.92884 D253 -3.05135 -0.00043 0.00240 -0.00237 0.00003 -3.05132 D254 1.13110 -0.00019 0.00235 -0.00006 0.00232 1.13342 D255 1.01805 0.00042 0.00108 0.01724 0.01828 1.03633 D256 -1.06423 0.00033 0.00153 0.02062 0.02216 -1.04207 D257 -3.07522 0.00045 0.00230 0.02625 0.02853 -3.04669 D258 -2.81381 0.00066 0.02474 0.32407 0.34887 -2.46494 D259 0.34318 -0.00017 0.03127 0.25051 0.28158 0.62475 D260 -0.72209 0.00063 0.02545 0.33272 0.35832 -0.36377 D261 2.43490 -0.00021 0.03198 0.25916 0.29102 2.72592 D262 1.31380 0.00049 0.02420 0.32576 0.35015 1.66396 D263 -1.81239 -0.00035 0.03073 0.25220 0.28286 -1.52953 D264 2.98731 0.00001 -0.00016 -0.00289 -0.00302 2.98428 D265 0.92899 0.00001 -0.00015 -0.00830 -0.00846 0.92054 D266 -1.09009 0.00000 -0.00010 -0.00544 -0.00554 -1.09563 D267 0.96183 -0.00018 -0.00013 -0.00467 -0.00476 0.95707 D268 -1.09648 -0.00018 -0.00013 -0.01009 -0.01019 -1.10667 D269 -3.11556 -0.00019 -0.00008 -0.00722 -0.00727 -3.12284 D270 -1.18644 -0.00007 -0.00033 -0.00121 -0.00150 -1.18794 D271 3.03843 -0.00007 -0.00033 -0.00662 -0.00694 3.03150 D272 1.01935 -0.00008 -0.00027 -0.00376 -0.00402 1.01533 D273 -1.01898 0.00022 -0.00195 -0.00919 -0.01110 -1.03008 D274 -3.10709 -0.00002 -0.00199 -0.01315 -0.01509 -3.12218 D275 1.06729 -0.00009 -0.00204 -0.00915 -0.01116 1.05613 D276 -2.93430 0.00008 -0.00085 0.00535 0.00447 -2.92983 D277 -0.83370 -0.00002 -0.00090 0.00987 0.00897 -0.82473 D278 1.20550 -0.00006 -0.00076 0.00566 0.00493 1.21043 D279 -0.91581 0.00030 0.00312 0.01038 0.01350 -0.90231 D280 1.16037 -0.00022 0.00143 -0.01188 -0.01044 1.14994 D281 -3.07755 -0.00078 0.00092 -0.02596 -0.02499 -3.10253 D282 1.12954 0.00046 0.00300 0.01408 0.01707 1.14661 D283 -3.07747 -0.00006 0.00131 -0.00818 -0.00686 -3.08433 D284 -1.03220 -0.00063 0.00080 -0.02226 -0.02141 -1.05362 D285 -3.09733 0.00044 0.00317 0.01362 0.01678 -3.08055 D286 -1.02115 -0.00008 0.00148 -0.00864 -0.00716 -1.02831 D287 1.02412 -0.00064 0.00097 -0.02272 -0.02171 1.00241 D288 -0.93120 -0.00001 0.00056 -0.02471 -0.02415 -0.95536 D289 1.24260 0.00011 0.00106 -0.02645 -0.02539 1.21721 D290 -2.96160 -0.00004 0.00099 -0.02363 -0.02263 -2.98423 D291 -1.16673 0.00087 -0.00577 -0.00096 -0.00677 -1.17350 D292 0.91817 -0.00004 -0.00423 -0.00454 -0.00883 0.90934 D293 3.01877 -0.00025 -0.00401 -0.01081 -0.01494 3.00383 D294 3.04044 0.00080 -0.00502 0.01285 0.00780 3.04824 D295 -1.15784 -0.00010 -0.00348 0.00926 0.00574 -1.15209 D296 0.94276 -0.00032 -0.00326 0.00299 -0.00037 0.94239 D297 1.01983 0.00058 -0.00523 0.01885 0.01379 1.03363 D298 3.10474 -0.00033 -0.00370 0.01527 0.01174 3.11647 D299 -1.07785 -0.00054 -0.00347 0.00900 0.00562 -1.07223 D300 0.97345 0.00016 0.01586 0.23835 0.25427 1.22772 D301 -1.18080 -0.00001 0.01392 0.21436 0.22820 -0.95260 D302 3.04924 0.00000 0.01505 0.22700 0.24206 -2.99188 D303 -3.09207 -0.00032 0.00401 -0.02152 -0.01706 -3.10912 D304 0.03466 0.00050 -0.00228 0.04978 0.04705 0.08170 D305 1.05204 -0.00002 -0.00022 -0.00436 -0.00458 1.04746 D306 3.13824 0.00000 -0.00019 -0.00419 -0.00438 3.13386 D307 -1.05745 -0.00002 -0.00013 -0.00526 -0.00539 -1.06284 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 1.690750 0.001800 NO RMS Displacement 0.236525 0.001200 NO Predicted change in Energy=-2.276317D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:35:18 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.835030 0.914203 1.594210 2 6 0 -5.314548 -0.237629 -0.451260 3 6 0 -6.090017 0.882023 -1.143663 4 6 0 -7.362273 1.175382 -0.334407 5 6 0 -7.000771 1.367509 1.113388 6 1 0 -6.386239 0.547947 -2.146612 7 1 0 -7.806055 2.101797 -0.724196 8 1 0 -7.668180 1.931266 1.757257 9 1 0 -5.874262 -1.172686 -0.391464 10 8 0 -4.930057 0.188024 0.862825 11 8 0 -4.050686 -0.397264 -1.040043 12 8 0 -5.286771 2.061642 -1.194605 13 1 0 -4.643447 1.965289 -1.918869 14 8 0 -8.249390 0.078849 -0.571773 15 1 0 -8.665203 -0.165356 0.268213 16 6 0 -5.278186 1.074865 2.993540 17 8 0 -5.061247 2.313425 3.476071 18 8 0 -4.899848 0.115213 3.617916 19 6 0 -5.573756 3.518344 2.884553 20 1 0 -6.626167 3.652000 3.152118 21 1 0 -4.987266 4.321863 3.331040 22 1 0 -5.471845 3.532221 1.795344 23 6 0 -2.445850 -0.707479 -2.672938 24 6 0 -1.469256 -1.460216 -0.588526 25 6 0 -1.942601 -2.842366 -1.061086 26 6 0 -3.411785 -2.746827 -1.556188 27 6 0 -3.739576 -1.326758 -2.078998 28 1 0 -2.022274 -1.370703 -3.432612 29 1 0 -1.922378 -3.513948 -0.187686 30 1 0 -3.495385 -3.442856 -2.403630 31 1 0 -4.538012 -1.361215 -2.829731 32 1 0 -2.108189 -1.149962 0.249046 33 8 0 -1.538430 -0.469765 -1.614803 34 8 0 -0.153659 -1.485151 -0.076324 35 8 0 -1.148429 -3.342509 -2.114180 36 1 0 -0.260756 -3.555281 -1.745483 37 8 0 -4.351273 -3.041557 -0.540577 38 1 0 -4.308121 -3.988793 -0.337355 39 6 0 -2.811445 0.637419 -3.290754 40 8 0 -3.210236 0.451700 -4.541408 41 8 0 -2.834481 1.714520 -2.713052 42 6 0 1.754012 -0.160318 0.250785 43 6 0 3.678153 -1.555362 0.245097 44 6 0 3.321441 -1.812072 -1.247935 45 6 0 1.818497 -2.077096 -1.442393 46 6 0 0.957232 -0.936097 -0.808534 47 1 0 2.408520 0.569429 -0.236691 48 1 0 3.872511 -2.707216 -1.572861 49 1 0 1.640316 -2.112412 -2.520170 50 1 0 0.609317 -0.243114 -1.570764 51 1 0 3.972388 -2.477777 0.754183 52 8 0 2.529716 -1.097682 0.998734 53 8 0 4.687609 -0.599632 0.283485 54 8 0 3.630145 -0.692939 -2.048300 55 1 0 4.581369 -0.500085 -1.908944 56 8 0 1.437603 -3.362750 -0.950294 57 1 0 1.247440 -3.266316 -0.002291 58 6 0 0.708101 0.633788 1.043427 59 8 0 0.323531 0.400374 2.285899 60 8 0 0.106104 1.494191 0.409401 61 6 0 0.788462 -0.661194 3.156258 62 1 0 0.062011 -0.669205 3.968561 63 1 0 0.790043 -1.615841 2.634176 64 1 0 1.779014 -0.423469 3.550748 65 6 0 7.014398 -0.086712 0.552729 66 6 0 6.641450 1.965518 1.701903 67 6 0 5.396980 1.422572 2.424184 68 6 0 5.490396 -0.113196 2.566794 69 6 0 5.792071 -0.756823 1.189403 70 1 0 7.882062 -0.306833 1.187095 71 1 0 4.527351 1.665857 1.804085 72 1 0 6.325357 -0.350622 3.234952 73 1 0 5.996465 -1.829278 1.321596 74 1 0 6.514021 3.024988 1.454153 75 8 0 6.848391 1.331181 0.449868 76 8 0 7.727826 1.773700 2.582921 77 1 0 8.490606 2.272161 2.249733 78 8 0 5.201544 2.086243 3.652089 79 1 0 6.030163 1.995816 4.151752 80 8 0 4.348975 -0.677558 3.179744 81 1 0 3.612711 -0.603917 2.544174 82 6 0 7.359983 -0.539347 -0.877520 83 8 0 8.687050 -0.618329 -1.002541 84 8 0 6.586490 -0.842869 -1.765923 85 6 0 9.185988 -0.992463 -2.306258 86 1 0 8.863335 -0.264707 -3.054020 87 1 0 10.270443 -0.993090 -2.206008 88 1 0 8.819251 -1.984253 -2.579544 89 6 0 -3.686303 1.614261 -5.266203 90 1 0 -3.930588 1.243698 -6.259816 91 1 0 -4.572247 2.028531 -4.779035 92 1 0 -2.898030 2.367810 -5.312670 93 19 0 -2.507655 1.684596 0.134876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0948242 0.0254354 0.0228231 Leave Link 202 at Thu Oct 23 08:35:18 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8883.9445845204 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:35:18 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.95D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 774 780 782 787 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:35:21 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:35:21 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.005902 0.007407 0.016808 Rot= 0.999997 -0.001957 -0.000060 -0.001320 Ang= -0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84133279371 Leave Link 401 at Thu Oct 23 08:35:39 2014, MaxMem= 1048576000 cpu: 144.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.80121549428 DIIS: error= 7.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.80121549428 IErMin= 1 ErrMin= 7.98D-03 ErrMax= 7.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-01 BMatP= 1.39D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.881 Goal= None Shift= 0.000 GapD= 0.881 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.41D-04 MaxDP=7.86D-02 OVMax= 6.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.40D-04 CP: 9.97D-01 E= -3496.06071076421 Delta-E= -0.259495269936 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06071076421 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-03 BMatP= 1.39D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.175D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.171D-01 0.102D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=3.04D-02 DE=-2.59D-01 OVMax= 2.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 9.97D-01 1.05D+00 E= -3496.05673778125 Delta-E= 0.003972982964 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06071076421 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.64D-03 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.498D-01 0.650D+00 0.399D+00 Coeff-En: 0.000D+00 0.632D+00 0.368D+00 Coeff: -0.743D-02 0.635D+00 0.373D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.23D-02 DE= 3.97D-03 OVMax= 1.88D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 9.97D-01 1.08D+00 4.35D-01 E= -3496.06657649186 Delta-E= -0.009838710612 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06657649186 IErMin= 4 ErrMin= 5.21D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 5.64D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: -0.230D-01 0.245D+00 0.189D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D-01 0.243D+00 0.188D+00 0.591D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.10D-03 DE=-9.84D-03 OVMax= 3.87D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 9.97D-01 1.08D+00 4.75D-01 7.75D-01 E= -3496.06672284591 Delta-E= -0.000146354054 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06672284591 IErMin= 5 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: -0.673D-02 0.552D-01 0.615D-01 0.408D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.281D+00 0.719D+00 Coeff: -0.670D-02 0.550D-01 0.613D-01 0.408D+00 0.482D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.09D-03 DE=-1.46D-04 OVMax= 1.77D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 9.97D-01 1.09D+00 4.77D-01 8.66D-01 6.34D-01 E= -3496.06680493415 Delta-E= -0.000082088238 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06680493415 IErMin= 6 ErrMin= 5.32D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03-0.215D-02 0.735D-02 0.122D+00 0.218D+00 0.655D+00 Coeff: -0.616D-03-0.215D-02 0.735D-02 0.122D+00 0.218D+00 0.655D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=2.56D-04 DE=-8.21D-05 OVMax= 4.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 9.97D-01 1.09D+00 4.79D-01 8.88D-01 6.78D-01 CP: 7.24D-01 E= -3496.06680780776 Delta-E= -0.000002873607 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06680780776 IErMin= 7 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.816D-02-0.356D-02 0.185D-01 0.618D-01 0.369D+00 Coeff-Com: 0.562D+00 Coeff: 0.450D-03-0.816D-02-0.356D-02 0.185D-01 0.618D-01 0.369D+00 Coeff: 0.562D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.17D-04 DE=-2.87D-06 OVMax= 2.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.82D-07 CP: 9.97D-01 1.09D+00 4.80D-01 8.91D-01 6.87D-01 CP: 8.01D-01 6.46D-01 E= -3496.06680843383 Delta-E= -0.000000626071 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06680843383 IErMin= 8 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.503D-02-0.302D-02 0.150D-03 0.182D-01 0.169D+00 Coeff-Com: 0.342D+00 0.478D+00 Coeff: 0.348D-03-0.503D-02-0.302D-02 0.150D-03 0.182D-01 0.169D+00 Coeff: 0.342D+00 0.478D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=7.02D-05 DE=-6.26D-07 OVMax= 1.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 9.97D-01 1.09D+00 4.80D-01 8.92D-01 6.90D-01 CP: 8.18D-01 7.14D-01 6.79D-01 E= -3496.06680852130 Delta-E= -0.000000087475 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06680852130 IErMin= 9 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.112D-02-0.987D-03-0.382D-02-0.264D-02 0.199D-01 Coeff-Com: 0.811D-01 0.284D+00 0.623D+00 Coeff: 0.101D-03-0.112D-02-0.987D-03-0.382D-02-0.264D-02 0.199D-01 Coeff: 0.811D-01 0.284D+00 0.623D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.99D-05 DE=-8.75D-08 OVMax= 3.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.97D-01 1.09D+00 4.80D-01 8.93D-01 6.91D-01 CP: 8.23D-01 7.31D-01 7.81D-01 7.49D-01 E= -3496.06680853305 Delta-E= -0.000000011742 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06680853305 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.291D-05-0.200D-03-0.234D-02-0.396D-02-0.981D-02 Coeff-Com: 0.506D-02 0.110D+00 0.379D+00 0.522D+00 Coeff: 0.156D-04-0.291D-05-0.200D-03-0.234D-02-0.396D-02-0.981D-02 Coeff: 0.506D-02 0.110D+00 0.379D+00 0.522D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=8.84D-06 DE=-1.17D-08 OVMax= 1.48D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 9.97D-01 1.09D+00 4.80D-01 8.93D-01 6.91D-01 CP: 8.23D-01 7.34D-01 8.02D-01 8.16D-01 6.53D-01 E= -3496.06680853445 Delta-E= -0.000000001402 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06680853445 IErMin=11 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-05 0.166D-03 0.281D-04-0.833D-03-0.197D-02-0.881D-02 Coeff-Com: -0.884D-02 0.235D-01 0.135D+00 0.316D+00 0.546D+00 Coeff: -0.541D-05 0.166D-03 0.281D-04-0.833D-03-0.197D-02-0.881D-02 Coeff: -0.884D-02 0.235D-01 0.135D+00 0.316D+00 0.546D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.87D-06 DE=-1.40D-09 OVMax= 4.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 9.97D-01 1.09D+00 4.80D-01 8.93D-01 6.91D-01 CP: 8.23D-01 7.35D-01 8.06D-01 8.33D-01 7.10D-01 CP: 6.52D-01 E= -3496.06680853508 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.06680853508 IErMin=12 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-05 0.999D-04 0.378D-04-0.265D-03-0.778D-03-0.422D-02 Coeff-Com: -0.570D-02 0.267D-02 0.418D-01 0.136D+00 0.325D+00 0.506D+00 Coeff: -0.481D-05 0.999D-04 0.378D-04-0.265D-03-0.778D-03-0.422D-02 Coeff: -0.570D-02 0.267D-02 0.418D-01 0.136D+00 0.325D+00 0.506D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.03D-06 DE=-6.37D-10 OVMax= 1.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.56D-09 CP: 9.97D-01 1.09D+00 4.80D-01 8.93D-01 6.91D-01 CP: 8.23D-01 7.35D-01 8.08D-01 8.35D-01 7.19D-01 CP: 6.99D-01 6.55D-01 E= -3496.06680853501 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3496.06680853508 IErMin=13 ErrMin= 3.94D-08 ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-05 0.291D-04 0.158D-04-0.335D-04-0.150D-03-0.103D-02 Coeff-Com: -0.181D-02-0.195D-02 0.293D-02 0.277D-01 0.991D-01 0.287D+00 Coeff-Com: 0.588D+00 Coeff: -0.170D-05 0.291D-04 0.158D-04-0.335D-04-0.150D-03-0.103D-02 Coeff: -0.181D-02-0.195D-02 0.293D-02 0.277D-01 0.991D-01 0.287D+00 Coeff: 0.588D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=2.58D-07 DE= 7.46D-11 OVMax= 7.86D-07 SCF Done: E(RB3LYP) = -3496.06680854 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470132571988D+03 PE=-2.593938252058D+04 EE= 1.008923855554D+04 Leave Link 502 at Thu Oct 23 08:41:22 2014, MaxMem= 1048576000 cpu: 2733.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:41:23 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:41:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:42:38 2014, MaxMem= 1048576000 cpu: 604.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.65636478D+00 4.51150399D-01-1.88764481D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122231 -0.001106364 0.000758587 2 6 0.000680224 0.000194477 -0.000284846 3 6 -0.000715874 0.001514462 0.000332196 4 6 0.000486077 0.000834278 -0.001246819 5 6 0.000572778 0.000556704 -0.000183327 6 1 -0.000398118 0.000648707 0.000053669 7 1 -0.000075065 -0.000126210 0.000270945 8 1 0.000121876 -0.000573607 -0.000170447 9 1 -0.000204189 -0.000112515 0.000286700 10 8 -0.001568714 -0.000499061 0.003407723 11 8 0.004340073 -0.001378449 -0.000877990 12 8 -0.002779926 -0.000288402 0.000159360 13 1 -0.000426964 0.001186671 -0.000093490 14 8 0.001034083 -0.000611013 -0.000489896 15 1 -0.001181238 -0.000010760 0.000401456 16 6 0.003721734 -0.001602001 -0.002838491 17 8 -0.002378111 0.002082274 0.002090635 18 8 -0.000899564 -0.001236526 0.000350142 19 6 -0.000718783 0.001415571 0.000260560 20 1 0.000145918 0.000409765 0.000044687 21 1 -0.000142851 0.000431393 -0.000211805 22 1 0.000661382 -0.000790922 0.000559723 23 6 -0.006879901 -0.002240329 0.001584132 24 6 0.002136712 0.000137996 -0.001946064 25 6 0.000321269 0.000163038 0.000031642 26 6 0.000926583 -0.000040456 -0.001292784 27 6 -0.001562918 -0.000357551 -0.000910377 28 1 0.000560949 -0.000181982 0.000200428 29 1 0.000009736 0.001199059 0.000271528 30 1 0.000240600 0.000793816 -0.000002383 31 1 -0.000014406 -0.000841042 0.000767731 32 1 0.000860505 -0.000975694 0.000131738 33 8 0.001670729 -0.000369687 0.002730789 34 8 0.000056228 -0.002617621 0.000361546 35 8 0.000052680 0.000705322 0.000189727 36 1 0.000270954 0.001120004 -0.000985004 37 8 -0.001189228 0.001816995 0.000063529 38 1 0.000122323 -0.000293234 -0.000313688 39 6 -0.000685859 -0.000184326 -0.002651062 40 8 -0.000315702 0.001345477 -0.002787859 41 8 0.001507552 -0.002001899 0.000983290 42 6 0.000869971 0.000858098 0.000262465 43 6 -0.001112645 -0.000683698 0.001877812 44 6 0.000809199 0.000923107 -0.000173808 45 6 0.000035504 0.001249877 -0.001181373 46 6 -0.000512364 -0.000783741 -0.002796898 47 1 -0.000089110 -0.000436302 0.000398571 48 1 -0.000150283 0.000612466 -0.000017173 49 1 -0.000252333 0.000188059 0.000527741 50 1 0.000051066 -0.001237692 0.000367898 51 1 0.000212609 0.000133474 0.000267488 52 8 0.001113670 0.001078074 0.002072679 53 8 0.000991194 0.001809807 0.002867430 54 8 -0.000833531 -0.000329365 0.000079504 55 1 -0.000364530 -0.001026908 -0.000458046 56 8 0.000655703 -0.000604377 0.000821291 57 1 -0.000089880 -0.000101847 0.000428097 58 6 -0.003492402 -0.000756217 -0.006097073 59 8 0.000636935 0.000584884 0.004076926 60 8 0.003478851 0.001826397 0.002922183 61 6 0.001120644 0.000926006 0.001047832 62 1 0.000234777 -0.000482818 0.000350408 63 1 0.000170727 0.000001517 -0.000145443 64 1 -0.001152641 -0.000334214 -0.000329712 65 6 0.002294895 0.003483774 -0.000807035 66 6 0.000920755 0.001048010 -0.000175055 67 6 -0.000168987 -0.000090651 -0.001010662 68 6 0.000650210 0.000997220 -0.000145235 69 6 -0.000836613 -0.002661136 -0.002285857 70 1 -0.000417750 0.000056982 -0.000765075 71 1 -0.000000906 -0.000355188 -0.000014669 72 1 0.000849797 0.000375842 -0.000283347 73 1 -0.000483430 0.000269903 0.000821070 74 1 -0.000308989 -0.000324371 0.000235246 75 8 -0.001833290 -0.000444996 0.000033992 76 8 -0.000761429 -0.000196396 0.000696702 77 1 0.000265330 0.000249850 -0.000104549 78 8 -0.000381410 -0.000635845 -0.000224806 79 1 0.000624056 0.000326601 0.000389393 80 8 -0.000500546 -0.001709815 -0.003999780 81 1 0.000361896 0.000270130 0.000495888 82 6 -0.000138883 -0.009926640 0.003850401 83 8 0.001817573 0.002307146 -0.001030240 84 8 -0.002282970 0.004713493 0.000523133 85 6 -0.000144364 0.000115361 0.000669932 86 1 0.000040649 -0.000128178 -0.000146720 87 1 0.000061668 -0.000012047 -0.000299081 88 1 -0.000069790 -0.000014119 -0.000085145 89 6 0.000911790 -0.000621884 -0.000558961 90 1 -0.000159175 0.000331548 -0.000242796 91 1 0.000192403 0.000007878 0.000082479 92 1 -0.000363579 0.000244109 0.000114807 93 19 0.000288632 0.000792476 -0.001908960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009926640 RMS 0.001459237 Leave Link 716 at Thu Oct 23 08:42:39 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 0.007176316 RMS 0.001250477 Search for a local minimum. Step number 28 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12505D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -3.49D-04 DEPred=-2.28D-03 R= 1.53D-01 Trust test= 1.53D-01 RLast= 1.50D+00 DXMaxT set to 1.35D+00 ITU= 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 ITU= 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00259 0.00365 0.00474 0.00492 Eigenvalues --- 0.00505 0.00576 0.00636 0.00671 0.00798 Eigenvalues --- 0.00864 0.00951 0.01083 0.01104 0.01245 Eigenvalues --- 0.01318 0.01361 0.01432 0.01471 0.01496 Eigenvalues --- 0.01505 0.01521 0.01545 0.01574 0.01594 Eigenvalues --- 0.01598 0.01610 0.01644 0.01658 0.01682 Eigenvalues --- 0.01714 0.01735 0.01802 0.01935 0.02059 Eigenvalues --- 0.02185 0.02243 0.02251 0.02361 0.02444 Eigenvalues --- 0.02565 0.02757 0.02906 0.02999 0.03035 Eigenvalues --- 0.03080 0.03273 0.03365 0.03667 0.03851 Eigenvalues --- 0.04064 0.04087 0.04264 0.04338 0.04388 Eigenvalues --- 0.04481 0.04533 0.04557 0.04624 0.04700 Eigenvalues --- 0.04735 0.04820 0.04832 0.04838 0.04906 Eigenvalues --- 0.04931 0.04993 0.05046 0.05165 0.05283 Eigenvalues --- 0.05356 0.05419 0.05565 0.05631 0.05692 Eigenvalues --- 0.05730 0.05759 0.06032 0.06097 0.06165 Eigenvalues --- 0.06206 0.06332 0.06511 0.06558 0.06603 Eigenvalues --- 0.06669 0.06765 0.06907 0.06970 0.07054 Eigenvalues --- 0.07104 0.07137 0.07181 0.07219 0.07386 Eigenvalues --- 0.07426 0.07680 0.07837 0.07936 0.07983 Eigenvalues --- 0.08148 0.08335 0.08509 0.08968 0.09209 Eigenvalues --- 0.09282 0.09617 0.09912 0.10280 0.10357 Eigenvalues --- 0.10374 0.10558 0.10812 0.10821 0.10867 Eigenvalues --- 0.10987 0.11086 0.11617 0.11651 0.12282 Eigenvalues --- 0.12466 0.13006 0.13437 0.13758 0.14070 Eigenvalues --- 0.14621 0.14870 0.15073 0.15225 0.15581 Eigenvalues --- 0.15904 0.15914 0.15978 0.15987 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16012 0.16017 0.16023 0.16061 0.16088 Eigenvalues --- 0.16267 0.16338 0.16530 0.16867 0.17012 Eigenvalues --- 0.17240 0.17464 0.17591 0.18230 0.18478 Eigenvalues --- 0.18801 0.19500 0.19719 0.20082 0.20560 Eigenvalues --- 0.20713 0.20830 0.21278 0.22795 0.23742 Eigenvalues --- 0.23844 0.24578 0.24769 0.24862 0.24973 Eigenvalues --- 0.25010 0.25039 0.25167 0.25354 0.25439 Eigenvalues --- 0.25584 0.25930 0.26078 0.26418 0.26614 Eigenvalues --- 0.26749 0.26883 0.27057 0.27190 0.27643 Eigenvalues --- 0.27934 0.28195 0.28871 0.28991 0.29396 Eigenvalues --- 0.29637 0.30420 0.30951 0.31449 0.31467 Eigenvalues --- 0.31492 0.31546 0.31612 0.31649 0.31722 Eigenvalues --- 0.31764 0.31806 0.31846 0.31895 0.31915 Eigenvalues --- 0.31934 0.32000 0.32030 0.32065 0.32111 Eigenvalues --- 0.32625 0.33578 0.33712 0.34011 0.34077 Eigenvalues --- 0.34149 0.34165 0.34201 0.34223 0.34226 Eigenvalues --- 0.34239 0.34272 0.34379 0.34463 0.34684 Eigenvalues --- 0.35052 0.37652 0.38741 0.39155 0.39877 Eigenvalues --- 0.40205 0.40402 0.40877 0.41218 0.41458 Eigenvalues --- 0.42002 0.42299 0.42425 0.42678 0.43141 Eigenvalues --- 0.43363 0.43911 0.44079 0.44428 0.44636 Eigenvalues --- 0.44860 0.45105 0.45295 0.45627 0.45766 Eigenvalues --- 0.46454 0.48490 0.50337 0.51521 0.53927 Eigenvalues --- 0.54060 0.55134 0.55684 0.56249 0.56543 Eigenvalues --- 0.56878 0.57496 0.57704 0.57879 0.58008 Eigenvalues --- 0.58133 0.58436 0.60396 0.90841 0.94937 Eigenvalues --- 0.96918 0.97028 1.01077 RFO step: Lambda=-2.11243903D-03 EMin= 1.11215417D-03 Quartic linear search produced a step of -0.44328. Iteration 1 RMS(Cart)= 0.10242412 RMS(Int)= 0.00187717 Iteration 2 RMS(Cart)= 0.00547392 RMS(Int)= 0.00028824 Iteration 3 RMS(Cart)= 0.00001321 RMS(Int)= 0.00028817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028817 ITry= 1 IFail=0 DXMaxC= 7.56D-01 DCOld= 1.00D+10 DXMaxT= 1.35D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53225 0.00001 -0.00038 0.00046 0.00008 2.53233 R2 2.59191 -0.00094 0.00137 -0.00224 -0.00116 2.59075 R3 2.86218 -0.00092 0.00012 -0.00108 -0.00046 2.86171 R4 2.88726 0.00439 0.00275 0.00185 0.00464 2.89190 R5 2.06248 0.00022 0.00023 -0.00112 -0.00088 2.06159 R6 2.70952 0.00190 0.00472 -0.00280 0.00206 2.71159 R7 2.65202 0.00274 0.00399 -0.00031 0.00371 2.65573 R8 2.90280 -0.00164 0.00123 -0.00360 -0.00231 2.90049 R9 2.07462 -0.00014 0.00002 -0.00129 -0.00128 2.07335 R10 2.69861 -0.00106 -0.00181 0.00220 0.00038 2.69899 R11 2.84321 -0.00032 0.00013 0.00020 0.00044 2.84365 R12 2.07623 -0.00017 -0.00112 -0.00047 -0.00159 2.07464 R13 2.70284 0.00058 -0.00036 0.00175 0.00139 2.70423 R14 2.05088 -0.00047 -0.00046 -0.00079 -0.00125 2.04963 R15 5.55389 0.00152 -0.05123 0.06759 0.01590 5.56979 R16 2.69919 0.00033 -0.00221 0.00282 0.00071 2.69990 R17 5.37677 -0.00003 -0.03455 0.03058 -0.00402 5.37275 R18 1.83965 -0.00033 -0.00062 0.00198 0.00135 1.84101 R19 1.83032 0.00086 0.00043 0.00102 0.00145 1.83176 R20 2.54512 0.00310 0.00437 0.00041 0.00501 2.55014 R21 2.27860 0.00088 -0.00019 0.00025 0.00007 2.27867 R22 2.71516 0.00120 0.00160 0.00104 0.00318 2.71834 R23 8.03519 0.00144 -0.19674 0.13960 -0.05711 7.97808 R24 2.06752 -0.00008 0.00001 -0.00025 -0.00024 2.06728 R25 2.06055 0.00015 0.00019 0.00008 0.00027 2.06082 R26 2.06746 0.00031 -0.00010 0.00013 0.00022 2.06768 R27 7.30845 0.00055 -0.11277 0.07344 -0.03952 7.26894 R28 2.93364 -0.00207 -0.00521 -0.00226 -0.00729 2.92635 R29 2.06697 0.00019 0.00041 -0.00180 -0.00139 2.06558 R30 2.67219 0.00488 0.01239 -0.00199 0.01053 2.68272 R31 2.88089 0.00102 0.00156 0.00076 0.00231 2.88321 R32 2.90164 -0.00171 -0.00174 -0.00440 -0.00621 2.89543 R33 2.07528 -0.00068 -0.00049 -0.00171 -0.00220 2.07308 R34 2.69842 0.00081 -0.00267 0.00398 0.00126 2.69968 R35 2.66831 0.00324 0.00064 0.00244 0.00308 2.67139 R36 2.93532 0.00109 0.00191 0.00050 0.00227 2.93759 R37 2.08235 -0.00052 -0.00047 -0.00105 -0.00153 2.08083 R38 2.66569 0.00013 0.00012 0.00091 0.00104 2.66673 R39 2.92595 -0.00287 -0.00347 0.00189 -0.00157 2.92438 R40 2.07836 -0.00052 -0.00022 -0.00153 -0.00175 2.07661 R41 2.67312 0.00021 0.00023 0.00071 0.00095 2.67407 R42 2.07206 -0.00049 0.00019 -0.00151 -0.00132 2.07074 R43 5.55530 0.00191 0.01182 0.00502 0.01671 5.57201 R44 2.71994 0.00010 -0.00148 0.00032 -0.00115 2.71879 R45 1.86037 -0.00037 -0.00145 0.00200 0.00056 1.86093 R46 1.83256 0.00023 0.00021 0.00079 0.00100 1.83356 R47 2.50534 0.00294 -0.00021 0.00174 0.00153 2.50687 R48 2.31012 -0.00133 0.00046 -0.00073 -0.00027 2.30985 R49 2.74076 0.00008 0.00077 -0.00093 -0.00015 2.74061 R50 2.90234 0.00718 0.00623 0.00316 0.00946 2.91181 R51 2.06883 -0.00052 -0.00068 -0.00088 -0.00157 2.06727 R52 2.69893 0.00217 -0.00231 0.00288 0.00050 2.69943 R53 2.89863 0.00118 -0.00222 0.00603 0.00382 2.90245 R54 2.94111 0.00000 -0.00088 0.00015 -0.00075 2.94036 R55 2.06715 0.00007 -0.00120 0.00043 -0.00077 2.06638 R56 2.73609 0.00023 -0.00632 0.00488 -0.00147 2.73462 R57 2.62794 0.00005 0.00778 -0.00453 0.00325 2.63119 R58 2.90729 -0.00174 -0.00144 -0.00153 -0.00300 2.90428 R59 2.07916 -0.00057 -0.00099 -0.00080 -0.00179 2.07737 R60 2.66468 -0.00112 0.00125 -0.00242 -0.00117 2.66351 R61 2.95513 -0.00109 0.00282 -0.00691 -0.00401 2.95112 R62 2.06543 -0.00048 -0.00023 -0.00170 -0.00193 2.06350 R63 2.69917 0.00091 -0.00157 0.00385 0.00228 2.70145 R64 2.05474 -0.00106 0.00000 -0.00271 -0.00271 2.05203 R65 2.71571 -0.00240 -0.00308 0.00008 -0.00300 2.71271 R66 1.85293 -0.00062 -0.00212 0.00283 0.00071 1.85364 R67 1.83622 0.00042 0.00000 0.00135 0.00134 1.83756 R68 2.49709 0.00428 0.01187 -0.00553 0.00634 2.50343 R69 2.31804 -0.00194 -0.00334 0.00138 -0.00196 2.31608 R70 2.73887 0.00059 -0.00072 0.00341 0.00268 2.74156 R71 2.05939 0.00011 0.00025 0.00003 0.00028 2.05967 R72 2.05618 0.00007 0.00010 -0.00038 -0.00028 2.05590 R73 2.06433 -0.00124 -0.00129 -0.00069 -0.00198 2.06235 R74 2.89596 -0.00094 -0.00110 0.00056 -0.00054 2.89542 R75 2.07329 -0.00078 0.00128 -0.00307 -0.00179 2.07150 R76 2.70473 0.00048 -0.00082 0.00107 0.00027 2.70500 R77 2.90915 -0.00253 -0.00398 -0.00047 -0.00445 2.90470 R78 2.90624 -0.00020 -0.00029 -0.00128 -0.00156 2.90468 R79 2.07017 -0.00033 -0.00022 -0.00103 -0.00126 2.06892 R80 2.68101 0.00062 -0.00076 0.00214 0.00139 2.68241 R81 2.66793 -0.00002 -0.00026 0.00069 0.00043 2.66836 R82 2.92001 -0.00069 -0.00257 0.00008 -0.00251 2.91750 R83 2.07006 -0.00007 0.00004 -0.00081 -0.00077 2.06929 R84 2.66338 -0.00004 0.00065 -0.00017 0.00048 2.66385 R85 2.92906 -0.00459 -0.00407 -0.00399 -0.00807 2.92099 R86 2.07006 0.00039 0.00021 -0.00018 0.00003 2.07009 R87 2.67051 -0.00083 0.00163 -0.00089 0.00074 2.67125 R88 2.07819 -0.00025 -0.00101 -0.00012 -0.00113 2.07706 R89 1.83343 0.00037 0.00029 0.00084 0.00113 1.83456 R90 1.83649 0.00070 0.00047 0.00094 0.00140 1.83789 R91 1.84329 -0.00058 -0.00227 0.00211 -0.00016 1.84313 R92 2.52331 0.00164 -0.00089 0.00082 -0.00007 2.52325 R93 2.29870 -0.00011 0.00069 -0.00067 0.00002 2.29872 R94 2.73103 -0.00015 -0.00098 0.00157 0.00059 2.73162 R95 2.06394 0.00000 0.00015 -0.00021 -0.00005 2.06389 R96 2.05806 0.00003 0.00008 -0.00013 -0.00005 2.05801 R97 2.06390 0.00006 0.00013 -0.00012 0.00001 2.06390 R98 2.05647 0.00014 0.00008 -0.00004 0.00004 2.05651 R99 2.06478 -0.00012 -0.00042 0.00011 -0.00031 2.06447 R100 2.06264 -0.00010 0.00001 -0.00006 -0.00006 2.06258 A1 2.16731 0.00092 0.00069 0.00016 0.00086 2.16817 A2 2.23377 -0.00014 0.00369 -0.00155 0.00231 2.23608 A3 1.88204 -0.00078 -0.00435 0.00142 -0.00312 1.87892 A4 1.97401 -0.00109 -0.00360 -0.00079 -0.00437 1.96964 A5 1.91123 -0.00051 0.00351 -0.00206 0.00154 1.91276 A6 1.92870 0.00253 0.00615 0.00112 0.00736 1.93607 A7 1.91946 0.00036 -0.00405 0.00010 -0.00406 1.91540 A8 1.96858 -0.00090 -0.00162 -0.00212 -0.00381 1.96478 A9 1.74851 -0.00029 0.00008 0.00425 0.00433 1.75284 A10 1.89819 0.00011 0.00090 -0.00158 -0.00061 1.89758 A11 1.90494 -0.00009 0.00145 -0.00057 0.00083 1.90577 A12 1.91348 0.00268 0.00648 0.00075 0.00724 1.92072 A13 1.89223 -0.00014 -0.00265 0.00016 -0.00247 1.88976 A14 1.90383 -0.00260 -0.00470 0.00097 -0.00377 1.90005 A15 1.95039 0.00000 -0.00161 0.00021 -0.00136 1.94904 A16 1.90957 -0.00031 -0.00050 -0.00233 -0.00268 1.90690 A17 1.88459 -0.00029 -0.00286 0.00220 -0.00070 1.88389 A18 1.85445 0.00028 0.00840 -0.00463 0.00371 1.85816 A19 1.90791 0.00023 0.00091 -0.00102 -0.00018 1.90773 A20 1.98955 0.00012 0.00054 0.00157 0.00215 1.99170 A21 1.91457 -0.00006 -0.00659 0.00420 -0.00238 1.91218 A22 2.10727 0.00055 -0.00180 0.00092 -0.00077 2.10650 A23 2.09190 -0.00024 0.00075 -0.00071 0.00000 2.09190 A24 2.08227 -0.00028 0.00132 -0.00040 0.00089 2.08317 A25 2.05890 -0.00061 0.00545 -0.00329 0.00274 2.06164 A26 1.98920 0.00121 -0.02537 0.01459 -0.01107 1.97813 A27 1.71650 -0.00035 -0.00321 -0.00718 -0.01027 1.70624 A28 2.18383 -0.00050 0.00452 -0.01029 -0.00574 2.17809 A29 1.80485 0.00000 -0.01032 0.00744 -0.00302 1.80183 A30 2.28947 0.00050 0.00607 0.00185 0.00802 2.29749 A31 1.89282 0.00164 0.00272 -0.00034 0.00238 1.89520 A32 1.89193 0.00078 0.00153 0.00033 0.00186 1.89380 A33 2.08033 -0.00036 0.00008 -0.00188 -0.00130 2.07903 A34 2.10522 -0.00050 -0.00014 0.00017 -0.00029 2.10493 A35 2.08960 0.00099 0.00043 0.00378 0.00389 2.09348 A36 2.17275 0.00049 0.00266 0.00187 0.00503 2.17778 A37 1.24423 -0.00035 0.02089 -0.01547 0.00542 1.24965 A38 1.58554 0.00023 0.00612 -0.00723 -0.00067 1.58486 A39 1.92291 0.00058 -0.00123 0.00250 0.00054 1.92344 A40 1.83128 0.00066 0.00145 0.00166 0.00340 1.83468 A41 1.96847 -0.00113 0.00029 -0.00317 -0.00199 1.96649 A42 1.90416 -0.00036 -0.00051 -0.00108 -0.00156 1.90260 A43 1.90872 0.00036 0.00054 -0.00026 0.00033 1.90904 A44 1.92646 -0.00010 -0.00057 0.00045 -0.00066 1.92579 A45 2.08607 0.00105 -0.03767 0.02740 -0.01053 2.07554 A46 1.92470 0.00000 -0.00195 0.00138 -0.00062 1.92408 A47 1.89183 0.00023 0.00207 -0.00493 -0.00283 1.88900 A48 1.88295 0.00241 0.01356 0.00901 0.02272 1.90568 A49 1.95319 -0.00033 -0.01088 0.00795 -0.00291 1.95027 A50 1.92444 -0.00133 -0.00246 -0.00023 -0.00279 1.92165 A51 1.88477 -0.00087 0.00031 -0.01342 -0.01296 1.87181 A52 1.88564 0.00066 0.00128 -0.00271 -0.00140 1.88424 A53 1.96951 -0.00273 -0.00106 -0.00624 -0.00724 1.96227 A54 1.96380 -0.00317 -0.00807 0.00793 -0.00020 1.96360 A55 1.90076 0.00046 0.00235 0.00237 0.00473 1.90548 A56 1.84461 -0.00062 -0.00083 -0.00671 -0.00753 1.83709 A57 1.89451 0.00555 0.00651 0.00514 0.01162 1.90614 A58 1.91167 0.00163 0.00492 -0.00431 0.00062 1.91229 A59 1.87445 -0.00144 -0.00300 -0.00038 -0.00339 1.87106 A60 1.95557 -0.00092 -0.00517 -0.00029 -0.00545 1.95012 A61 1.88334 -0.00035 0.00081 0.00086 0.00164 1.88498 A62 1.89268 -0.00026 -0.00126 0.00317 0.00191 1.89459 A63 1.94475 0.00138 0.00401 0.00083 0.00485 1.94960 A64 1.94365 0.00079 0.00232 -0.00096 0.00154 1.94519 A65 1.85310 0.00043 -0.00096 0.00020 -0.00075 1.85235 A66 1.96766 0.00005 0.00388 -0.00159 0.00217 1.96983 A67 1.87985 -0.00085 -0.00466 0.00258 -0.00214 1.87772 A68 1.86807 -0.00085 -0.00303 0.00129 -0.00177 1.86630 A69 1.95075 0.00041 0.00216 -0.00139 0.00083 1.95157 A70 1.77237 0.00046 0.00287 -0.00078 0.00225 1.77463 A71 1.97941 0.00018 0.00408 -0.00174 0.00218 1.98160 A72 1.93892 0.00042 0.00072 0.00194 0.00271 1.94163 A73 1.89507 -0.00134 -0.00929 -0.00162 -0.01102 1.88405 A74 1.93630 0.00034 0.00699 -0.00124 0.00589 1.94220 A75 1.93534 -0.00007 -0.00474 0.00293 -0.00188 1.93346 A76 2.04013 0.00050 -0.00383 0.00191 -0.00203 2.03810 A77 1.93585 -0.00102 -0.01423 0.01442 -0.00015 1.93570 A78 1.66747 0.00025 0.01156 -0.00346 0.00847 1.67594 A79 2.12685 0.00287 0.00408 -0.00986 -0.00578 2.12107 A80 1.88040 0.00118 0.00075 0.00329 0.00404 1.88443 A81 1.90120 -0.00062 -0.00042 -0.00111 -0.00153 1.89967 A82 1.90800 0.00424 0.01363 -0.00589 0.00764 1.91564 A83 2.20222 -0.00456 -0.01486 0.00595 -0.00901 2.19321 A84 2.16948 0.00045 0.00218 0.00147 0.00355 2.17303 A85 2.04640 0.00023 -0.00093 -0.00023 -0.00116 2.04523 A86 1.91743 -0.00155 -0.00294 0.00194 -0.00101 1.91641 A87 1.88752 -0.00013 0.00382 -0.00183 0.00228 1.88981 A88 1.83814 0.00645 0.00679 0.00799 0.01456 1.85271 A89 1.92406 0.00070 0.00297 -0.00794 -0.00505 1.91901 A90 1.86780 -0.00159 -0.00295 0.00132 -0.00161 1.86619 A91 2.02584 -0.00368 -0.00766 -0.00059 -0.00833 2.01751 A92 1.94874 -0.00009 -0.00118 0.00050 -0.00074 1.94801 A93 1.94945 0.00044 0.00523 -0.00319 0.00222 1.95168 A94 1.88200 -0.00088 0.00229 0.00077 0.00303 1.88504 A95 1.81076 0.00038 0.00259 -0.00060 0.00196 1.81272 A96 1.95134 -0.00012 -0.00477 -0.00263 -0.00737 1.94397 A97 1.92213 0.00033 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-1.45521 0.00052 0.01807 -0.00667 0.01145 -1.44376 D162 -1.22662 -0.00026 -0.00261 0.00059 -0.00195 -1.22858 D163 2.91356 -0.00069 -0.00587 0.00190 -0.00403 2.90953 D164 0.85926 0.00063 0.00043 -0.00125 -0.00082 0.85844 D165 1.07295 0.00017 0.02723 -0.01007 0.01754 1.09049 D166 0.71069 -0.00076 0.00452 0.00172 0.00647 0.71716 D167 1.48808 0.00059 0.07168 -0.04818 0.02234 1.51042 D168 0.59589 0.00099 0.02472 -0.00620 0.01879 0.61468 D169 -1.04884 -0.00016 0.03081 -0.01549 0.01555 -1.03329 D170 -1.41110 -0.00109 0.00810 -0.00370 0.00448 -1.40661 D171 -0.63371 0.00027 0.07526 -0.05360 0.02035 -0.61336 D172 -1.52589 0.00066 0.02830 -0.01162 0.01680 -1.50909 D173 2.38069 0.00343 -0.05988 0.04079 -0.01934 2.36135 D174 -1.81572 0.00250 -0.05957 0.04002 -0.01931 -1.83504 D175 0.33757 0.00032 -0.06524 0.03861 -0.02662 0.31095 D176 3.07148 0.00118 0.00197 0.03219 0.03412 3.10559 D177 0.01479 -0.00019 -0.01188 0.01332 0.00148 0.01628 D178 3.11549 0.00003 0.01972 -0.01914 0.00058 3.11607 D179 -1.08561 0.00010 0.02158 -0.02013 0.00145 -1.08416 D180 1.03340 -0.00041 0.01839 -0.01951 -0.00112 1.03227 D181 -2.80043 -0.00199 -0.02948 0.00069 -0.02872 -2.82915 D182 1.40287 0.00010 -0.02429 -0.00297 -0.02719 1.37568 D183 -0.73876 0.00019 -0.02558 -0.00044 -0.02599 -0.76475 D184 1.38201 -0.00184 -0.03368 0.01032 -0.02336 1.35865 D185 -0.69787 0.00025 -0.02849 0.00666 -0.02184 -0.71971 D186 -2.83951 0.00034 -0.02978 0.00919 -0.02064 -2.86014 D187 -0.79446 -0.00118 -0.03075 0.00735 -0.02336 -0.81783 D188 -2.87435 0.00091 -0.02555 0.00369 -0.02183 -2.89618 D189 1.26721 0.00100 -0.02684 0.00622 -0.02064 1.24657 D190 1.31815 -0.00159 -0.01286 -0.00174 -0.01444 1.30372 D191 -0.77843 -0.00003 -0.01343 0.00172 -0.01161 -0.79005 D192 -2.90509 0.00425 -0.00629 0.00678 0.00057 -2.90452 D193 1.90082 0.00206 -0.06943 0.03870 -0.03059 1.87023 D194 -1.13102 -0.00155 -0.05885 -0.03597 -0.09480 -1.22583 D195 -2.34234 0.00266 -0.07091 0.04538 -0.02543 -2.36777 D196 0.90900 -0.00095 -0.06033 -0.02928 -0.08964 0.81936 D197 -0.18613 -0.00023 -0.07450 0.03562 -0.03894 -0.22506 D198 3.06521 -0.00383 -0.06392 -0.03905 -0.10315 2.96206 D199 1.61544 0.00029 -0.01783 -0.02233 -0.04018 1.57527 D200 -0.45670 0.00042 -0.02221 -0.01547 -0.03766 -0.49436 D201 -2.59655 0.00021 -0.01754 -0.02541 -0.04293 -2.63949 D202 -0.40336 -0.00041 -0.02366 -0.01988 -0.04357 -0.44692 D203 -2.47550 -0.00028 -0.02804 -0.01302 -0.04105 -2.51655 D204 1.66783 -0.00049 -0.02337 -0.02296 -0.04633 1.62151 D205 -2.51756 -0.00052 -0.02300 -0.02478 -0.04781 -2.56538 D206 1.69348 -0.00039 -0.02738 -0.01792 -0.04530 1.64818 D207 -0.44637 -0.00059 -0.02271 -0.02786 -0.05057 -0.49694 D208 -0.71362 0.00089 0.03639 0.00909 0.04538 -0.66825 D209 -2.81520 0.00054 0.03345 0.01051 0.04391 -2.77129 D210 1.37711 0.00030 0.03972 0.01141 0.05111 1.42822 D211 -2.40326 0.00228 0.07032 -0.00691 0.06350 -2.33976 D212 -0.25467 0.00149 0.06735 -0.00745 0.05991 -0.19475 D213 1.74876 0.00209 0.06513 -0.00662 0.05841 1.80717 D214 0.92895 0.00037 -0.01706 0.02726 0.01037 0.93933 D215 3.01267 0.00035 -0.02072 0.02787 0.00730 3.01996 D216 -1.26417 0.00034 -0.02040 0.03278 0.01249 -1.25168 D217 2.99541 0.00021 -0.01404 0.02300 0.00902 3.00443 D218 -1.20406 0.00019 -0.01770 0.02360 0.00594 -1.19812 D219 0.80229 0.00018 -0.01738 0.02851 0.01113 0.81342 D220 -1.19444 -0.00064 -0.02050 0.02922 0.00877 -1.18567 D221 0.88927 -0.00066 -0.02416 0.02983 0.00569 0.89496 D222 2.89562 -0.00067 -0.02385 0.03474 0.01088 2.90650 D223 0.98170 0.00026 0.03417 -0.00908 0.02505 1.00674 D224 3.11206 0.00117 0.04107 -0.01641 0.02473 3.13678 D225 -1.11744 0.00014 0.03751 -0.01636 0.02113 -1.09632 D226 -2.37417 -0.00214 0.03462 -0.01852 0.01612 -2.35806 D227 -0.36504 0.00042 0.04021 -0.01870 0.02161 -0.34343 D228 1.75840 0.00052 0.04147 -0.01781 0.02376 1.78215 D229 1.85318 -0.00221 0.03914 -0.02031 0.01880 1.87198 D230 -2.42088 0.00035 0.04474 -0.02048 0.02429 -2.39658 D231 -0.29744 0.00045 0.04599 -0.01959 0.02644 -0.27100 D232 -0.17998 -0.00243 0.03945 -0.02316 0.01629 -0.16369 D233 1.82915 0.00013 0.04504 -0.02334 0.02179 1.85094 D234 -2.33060 0.00024 0.04630 -0.02245 0.02393 -2.30666 D235 1.50249 0.00068 0.00841 -0.01080 -0.00227 1.50022 D236 -0.68523 -0.00064 0.00470 -0.00433 0.00022 -0.68501 D237 -2.76016 -0.00009 0.00642 -0.00594 0.00050 -2.75966 D238 2.62221 0.00158 0.03552 -0.00218 0.03333 2.65554 D239 -1.55343 0.00147 0.03402 -0.01003 0.02399 -1.52944 D240 0.55802 0.00043 0.02736 -0.00737 0.02000 0.57802 D241 -0.01740 -0.00098 0.05003 -0.07275 -0.02255 -0.03995 D242 3.01217 0.00281 0.04022 0.00315 0.04320 3.05537 D243 -2.89333 0.00016 -0.02425 0.01969 -0.00455 -2.89788 D244 -0.82021 0.00041 -0.02108 0.01786 -0.00323 -0.82344 D245 1.33919 -0.00002 -0.02515 0.01849 -0.00666 1.33252 D246 -3.02877 -0.00064 -0.00579 -0.01799 -0.02379 -3.05256 D247 1.13193 0.00081 0.00489 -0.01491 -0.01003 1.12191 D248 -0.96651 0.00066 0.00387 -0.01328 -0.00940 -0.97592 D249 1.15787 -0.00102 -0.00758 -0.02062 -0.02820 1.12967 D250 -0.96461 0.00043 0.00310 -0.01755 -0.01444 -0.97904 D251 -3.06305 0.00027 0.00209 -0.01591 -0.01381 -3.07687 D252 -0.92884 -0.00074 -0.01069 -0.01389 -0.02460 -0.95344 D253 -3.05132 0.00071 -0.00001 -0.01081 -0.01084 -3.06216 D254 1.13342 0.00055 -0.00103 -0.00918 -0.01022 1.12320 D255 1.03633 0.00034 -0.00810 0.01143 0.00332 1.03965 D256 -1.04207 -0.00062 -0.00982 0.00900 -0.00084 -1.04291 D257 -3.04669 -0.00296 -0.01265 0.00820 -0.00446 -3.05115 D258 -2.46494 -0.00180 -0.15465 0.03150 -0.12301 -2.58795 D259 0.62475 0.00168 -0.12482 0.14775 0.02283 0.64758 D260 -0.36377 -0.00196 -0.15883 0.03674 -0.12198 -0.48575 D261 2.72592 0.00152 -0.12900 0.15299 0.02386 2.74978 D262 1.66396 -0.00046 -0.15521 0.03921 -0.11589 1.54806 D263 -1.52953 0.00302 -0.12539 0.15546 0.02994 -1.49959 D264 2.98428 -0.00035 0.00134 -0.00724 -0.00591 2.97837 D265 0.92054 0.00001 0.00375 -0.00722 -0.00347 0.91707 D266 -1.09563 -0.00025 0.00245 -0.00869 -0.00624 -1.10186 D267 0.95707 0.00012 0.00211 -0.00830 -0.00621 0.95086 D268 -1.10667 0.00047 0.00452 -0.00828 -0.00377 -1.11044 D269 -3.12284 0.00022 0.00322 -0.00975 -0.00654 -3.12937 D270 -1.18794 -0.00038 0.00067 -0.00869 -0.00804 -1.19598 D271 3.03150 -0.00002 0.00308 -0.00867 -0.00560 3.02590 D272 1.01533 -0.00028 0.00178 -0.01014 -0.00836 1.00697 D273 -1.03008 -0.00056 0.00492 0.00233 0.00723 -1.02285 D274 -3.12218 0.00010 0.00669 0.00138 0.00805 -3.11413 D275 1.05613 -0.00084 0.00495 -0.00009 0.00484 1.06097 D276 -2.92983 -0.00041 -0.00198 0.00204 0.00006 -2.92977 D277 -0.82473 -0.00044 -0.00397 0.00109 -0.00289 -0.82762 D278 1.21043 0.00097 -0.00219 0.00339 0.00121 1.21164 D279 -0.90231 -0.00072 -0.00598 -0.00170 -0.00767 -0.90998 D280 1.14994 -0.00002 0.00463 -0.00858 -0.00396 1.14598 D281 -3.10253 0.00191 0.01108 -0.00312 0.00795 -3.09459 D282 1.14661 -0.00096 -0.00757 -0.00025 -0.00782 1.13879 D283 -3.08433 -0.00026 0.00304 -0.00714 -0.00410 -3.08843 D284 -1.05362 0.00167 0.00949 -0.00167 0.00780 -1.04581 D285 -3.08055 -0.00102 -0.00744 -0.00044 -0.00786 -3.08842 D286 -1.02831 -0.00033 0.00317 -0.00732 -0.00415 -1.03246 D287 1.00241 0.00161 0.00962 -0.00185 0.00776 1.01017 D288 -0.95536 0.00013 0.01071 0.00018 0.01090 -0.94446 D289 1.21721 0.00039 0.01125 0.00006 0.01131 1.22852 D290 -2.98423 0.00006 0.01003 -0.00136 0.00866 -2.97557 D291 -1.17350 0.00017 0.00300 0.01763 0.02062 -1.15289 D292 0.90934 0.00000 0.00391 0.01258 0.01652 0.92586 D293 3.00383 0.00063 0.00662 0.01319 0.01984 3.02367 D294 3.04824 -0.00003 -0.00346 0.01909 0.01563 3.06387 D295 -1.15209 -0.00020 -0.00255 0.01404 0.01153 -1.14057 D296 0.94239 0.00043 0.00017 0.01465 0.01485 0.95725 D297 1.03363 0.00024 -0.00612 0.01656 0.01037 1.04399 D298 3.11647 0.00007 -0.00520 0.01151 0.00626 3.12274 D299 -1.07223 0.00071 -0.00249 0.01212 0.00959 -1.06264 D300 1.22772 -0.00065 -0.11271 0.05185 -0.06089 1.16683 D301 -0.95260 -0.00028 -0.10116 0.05174 -0.04940 -1.00200 D302 -2.99188 0.00033 -0.10730 0.05594 -0.05135 -3.04323 D303 -3.10912 0.00132 0.00756 0.05742 0.06512 -3.04401 D304 0.08170 -0.00174 -0.02085 -0.05290 -0.07389 0.00781 D305 1.04746 -0.00013 0.00203 -0.00285 -0.00082 1.04664 D306 3.13386 -0.00003 0.00194 -0.00220 -0.00026 3.13359 D307 -1.06284 0.00008 0.00239 -0.00193 0.00046 -1.06238 Item Value Threshold Converged? Maximum Force 0.007176 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.756272 0.001800 NO RMS Displacement 0.103224 0.001200 NO Predicted change in Energy=-2.208734D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:42:39 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.793628 0.952431 1.624143 2 6 0 -5.318198 -0.245127 -0.408815 3 6 0 -6.128216 0.853200 -1.101236 4 6 0 -7.380888 1.144058 -0.263354 5 6 0 -6.977134 1.383165 1.166406 6 1 0 -6.449396 0.496821 -2.087957 7 1 0 -7.852506 2.050958 -0.663832 8 1 0 -7.629034 1.959723 1.813708 9 1 0 -5.867865 -1.183011 -0.317117 10 8 0 -4.908499 0.205642 0.890385 11 8 0 -4.066969 -0.411340 -1.026726 12 8 0 -5.350615 2.047199 -1.199124 13 1 0 -4.734869 1.956197 -1.948576 14 8 0 -8.258061 0.027988 -0.444372 15 1 0 -8.623974 -0.218894 0.418618 16 6 0 -5.185219 1.171164 2.993545 17 8 0 -4.963892 2.432206 3.420005 18 8 0 -4.792444 0.237038 3.647101 19 6 0 -5.503640 3.613871 2.802292 20 1 0 -6.544135 3.758212 3.107711 21 1 0 -4.902310 4.437170 3.189401 22 1 0 -5.446902 3.582221 1.710051 23 6 0 -2.501825 -0.772737 -2.686452 24 6 0 -1.487342 -1.467210 -0.595505 25 6 0 -1.963101 -2.855396 -1.036202 26 6 0 -3.441538 -2.773071 -1.509424 27 6 0 -3.784424 -1.365057 -2.052318 28 1 0 -2.090031 -1.465892 -3.424515 29 1 0 -1.925088 -3.508961 -0.150828 30 1 0 -3.535088 -3.482359 -2.343526 31 1 0 -4.600737 -1.417715 -2.781436 32 1 0 -2.115659 -1.145064 0.244083 33 8 0 -1.575708 -0.502084 -1.645099 34 8 0 -0.168007 -1.483215 -0.088090 35 8 0 -1.180598 -3.364353 -2.094531 36 1 0 -0.278680 -3.548038 -1.744449 37 8 0 -4.366173 -3.052440 -0.475312 38 1 0 -4.317695 -3.996896 -0.258291 39 6 0 -2.839308 0.559430 -3.349233 40 8 0 -3.144285 0.361081 -4.624952 41 8 0 -2.884065 1.643904 -2.787116 42 6 0 1.725073 -0.112462 0.207252 43 6 0 3.643419 -1.520820 0.259547 44 6 0 3.303121 -1.783397 -1.235879 45 6 0 1.806832 -2.066244 -1.443537 46 6 0 0.930902 -0.927215 -0.831847 47 1 0 2.384143 0.596309 -0.302649 48 1 0 3.865209 -2.673083 -1.553630 49 1 0 1.640954 -2.112246 -2.521838 50 1 0 0.566512 -0.261532 -1.608529 51 1 0 3.904756 -2.445465 0.781502 52 8 0 2.499753 -1.020772 0.991719 53 8 0 4.685359 -0.598501 0.308295 54 8 0 3.600619 -0.663133 -2.037814 55 1 0 4.553753 -0.469744 -1.910096 56 8 0 1.429858 -3.349646 -0.939188 57 1 0 1.228978 -3.243229 0.006263 58 6 0 0.689977 0.716994 0.981589 59 8 0 0.292222 0.500871 2.226608 60 8 0 0.159982 1.631582 0.361286 61 6 0 0.709493 -0.580200 3.099478 62 1 0 -0.013353 -0.556666 3.914886 63 1 0 0.667229 -1.534048 2.577955 64 1 0 1.710436 -0.387729 3.489486 65 6 0 7.026685 -0.140302 0.575065 66 6 0 6.661982 1.861047 1.817035 67 6 0 5.425131 1.281739 2.522191 68 6 0 5.521352 -0.257627 2.590278 69 6 0 5.800584 -0.830219 1.181939 70 1 0 7.895336 -0.394471 1.193516 71 1 0 4.549924 1.550071 1.921288 72 1 0 6.363714 -0.529891 3.235486 73 1 0 5.987582 -1.910777 1.256238 74 1 0 6.527525 2.928971 1.616791 75 8 0 6.863183 1.281248 0.537097 76 8 0 7.751447 1.636739 2.686861 77 1 0 8.511764 2.152422 2.373076 78 8 0 5.238850 1.884786 3.782647 79 1 0 6.075282 1.781122 4.267961 80 8 0 4.380403 -0.852185 3.175851 81 1 0 3.630518 -0.700448 2.570921 82 6 0 7.359295 -0.533192 -0.873275 83 8 0 8.680651 -0.470798 -1.054941 84 8 0 6.570423 -0.767819 -1.769005 85 6 0 9.150055 -0.690813 -2.404294 86 1 0 8.723949 0.057444 -3.076132 87 1 0 10.233364 -0.592888 -2.350577 88 1 0 8.865644 -1.689326 -2.743291 89 6 0 -3.537784 1.521801 -5.400301 90 1 0 -3.714089 1.144210 -6.405609 91 1 0 -4.448576 1.961046 -4.986765 92 1 0 -2.732954 2.259046 -5.395324 93 19 0 -2.520080 1.715939 0.052738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940091 0.0254681 0.0228125 Leave Link 202 at Thu Oct 23 08:42:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8874.4252519099 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:42:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 765 779 781 783 788 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:42:42 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:42:42 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.001305 0.000561 0.000883 Rot= 0.999999 0.001027 -0.000033 0.000857 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84247961909 Leave Link 401 at Thu Oct 23 08:43:00 2014, MaxMem= 1048576000 cpu: 145.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.02254731900 DIIS: error= 3.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.02254731900 IErMin= 1 ErrMin= 3.44D-03 ErrMax= 3.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.878 Goal= None Shift= 0.000 GapD= 0.878 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.13D-04 MaxDP=2.92D-02 OVMax= 3.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.13D-04 CP: 9.99D-01 E= -3496.06759230522 Delta-E= -0.045044986216 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06759230522 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.499D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=5.81D-03 DE=-4.50D-02 OVMax= 7.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.15D-05 CP: 9.99D-01 1.07D+00 E= -3496.06746573334 Delta-E= 0.000126571877 Rises=F Damp=F DIIS: error= 6.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06759230522 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 5.86D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.494D-01 0.653D+00 0.396D+00 Coeff-En: 0.000D+00 0.549D+00 0.451D+00 Coeff: -0.137D-01 0.578D+00 0.436D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=5.30D-03 DE= 1.27D-04 OVMax= 6.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.08D+00 4.04D-01 E= -3496.06828085390 Delta-E= -0.000815120555 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06828085390 IErMin= 4 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 5.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.201D-01 0.219D+00 0.279D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00 Coeff: -0.200D-01 0.219D+00 0.278D+00 0.523D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.66D-03 DE=-8.15D-04 OVMax= 2.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.69D-06 CP: 9.99D-01 1.09D+00 5.17D-01 6.50D-01 E= -3496.06837859339 Delta-E= -0.000097739494 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06837859339 IErMin= 5 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.529D-01 0.126D+00 0.343D+00 0.484D+00 Coeff: -0.615D-02 0.529D-01 0.126D+00 0.343D+00 0.484D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=5.25D-04 DE=-9.77D-05 OVMax= 6.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 9.99D-01 1.09D+00 5.24D-01 7.36D-01 6.69D-01 E= -3496.06838862363 Delta-E= -0.000010030235 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06838862363 IErMin= 6 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.461D-02 0.237D-01 0.953D-01 0.228D+00 0.658D+00 Coeff: -0.281D-03-0.461D-02 0.237D-01 0.953D-01 0.228D+00 0.658D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.32D-04 DE=-1.00D-05 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 9.99D-01 1.09D+00 5.29D-01 7.52D-01 6.99D-01 CP: 7.44D-01 E= -3496.06838908920 Delta-E= -0.000000465572 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06838908920 IErMin= 7 ErrMin= 6.77D-06 ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-08 BMatP= 6.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.885D-02-0.127D-02 0.133D-01 0.688D-01 0.356D+00 Coeff-Com: 0.571D+00 Coeff: 0.537D-03-0.885D-02-0.127D-02 0.133D-01 0.688D-01 0.356D+00 Coeff: 0.571D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=3.36D-05 DE=-4.66D-07 OVMax= 7.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 9.99D-01 1.09D+00 5.29D-01 7.54D-01 7.18D-01 CP: 8.13D-01 7.02D-01 E= -3496.06838917367 Delta-E= -0.000000084470 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06838917367 IErMin= 8 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 9.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.443D-02-0.290D-02-0.175D-02 0.160D-01 0.132D+00 Coeff-Com: 0.306D+00 0.555D+00 Coeff: 0.319D-03-0.443D-02-0.290D-02-0.175D-02 0.160D-01 0.132D+00 Coeff: 0.306D+00 0.555D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.83D-05 DE=-8.45D-08 OVMax= 4.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 9.99D-01 1.09D+00 5.29D-01 7.56D-01 7.20D-01 CP: 8.29D-01 7.63D-01 7.70D-01 E= -3496.06838918062 Delta-E= -0.000000006956 Rises=F Damp=F DIIS: error= 9.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06838918062 IErMin= 9 ErrMin= 9.65D-07 ErrMax= 9.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-04-0.100D-02-0.166D-02-0.410D-02-0.417D-02 0.123D-01 Coeff-Com: 0.857D-01 0.376D+00 0.537D+00 Coeff: 0.939D-04-0.100D-02-0.166D-02-0.410D-02-0.417D-02 0.123D-01 Coeff: 0.857D-01 0.376D+00 0.537D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=6.03D-06 DE=-6.96D-09 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 9.99D-01 1.09D+00 5.30D-01 7.56D-01 7.21D-01 CP: 8.33D-01 7.79D-01 8.55D-01 6.45D-01 E= -3496.06838918300 Delta-E= -0.000000002379 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06838918300 IErMin=10 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-05 0.929D-04-0.448D-03-0.181D-02-0.411D-02-0.111D-01 Coeff-Com: 0.308D-02 0.117D+00 0.278D+00 0.620D+00 Coeff: 0.562D-05 0.929D-04-0.448D-03-0.181D-02-0.411D-02-0.111D-01 Coeff: 0.308D-02 0.117D+00 0.278D+00 0.620D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.99D-06 DE=-2.38D-09 OVMax= 3.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.99D-01 1.09D+00 5.30D-01 7.56D-01 7.21D-01 CP: 8.34D-01 7.84D-01 8.77D-01 7.02D-01 7.67D-01 E= -3496.06838918332 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.06838918332 IErMin=11 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-05 0.158D-03-0.948D-04-0.637D-03-0.196D-02-0.773D-02 Coeff-Com: -0.695D-02 0.303D-01 0.111D+00 0.373D+00 0.502D+00 Coeff: -0.600D-05 0.158D-03-0.948D-04-0.637D-03-0.196D-02-0.773D-02 Coeff: -0.695D-02 0.303D-01 0.111D+00 0.373D+00 0.502D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=6.30D-07 DE=-3.13D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -3496.06838918 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0075 KE= 3.470070076751D+03 PE=-2.592024967404D+04 EE= 1.007968595620D+04 Leave Link 502 at Thu Oct 23 08:47:48 2014, MaxMem= 1048576000 cpu: 2296.4 (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 08:47:49 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:47:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:49:04 2014, MaxMem= 1048576000 cpu: 595.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.79596107D+00 4.79000373D-01-2.07579922D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429859 -0.000340564 0.000419659 2 6 0.000354356 0.000450159 -0.000450470 3 6 -0.000107983 0.000619840 -0.000116660 4 6 -0.000106355 0.000191818 -0.000039264 5 6 0.000406548 0.000072618 -0.000113614 6 1 -0.000122403 0.000309165 -0.000297520 7 1 -0.000200010 0.000187549 0.000172236 8 1 0.000025680 -0.000067605 0.000027651 9 1 -0.000490941 -0.000246426 0.000125621 10 8 -0.000144717 -0.000315544 0.001428684 11 8 0.001868607 -0.000620453 -0.000334452 12 8 -0.000527589 -0.000551252 -0.000410898 13 1 -0.000904755 0.000293877 0.000340165 14 8 0.001038528 -0.000589322 -0.000056470 15 1 -0.000676000 0.000381982 -0.000117610 16 6 0.000384965 -0.000408600 -0.001374292 17 8 -0.001701710 0.000780833 0.001845268 18 8 0.000255501 -0.000077360 0.000053261 19 6 -0.000449027 0.000476173 -0.000328772 20 1 0.000058780 0.000091458 0.000079241 21 1 0.000102603 0.000013581 -0.000012872 22 1 0.000522933 -0.000685331 0.000631461 23 6 -0.005056108 -0.000251874 0.001759716 24 6 0.000275963 0.000149840 -0.001142058 25 6 0.000956401 -0.000028643 -0.000004801 26 6 0.000489937 -0.000036303 -0.000497716 27 6 -0.000297971 0.000262018 -0.000130118 28 1 0.000801346 -0.000224978 0.000127912 29 1 -0.000075058 0.000157921 0.000196586 30 1 0.000101295 0.000247035 -0.000386292 31 1 -0.000501489 -0.000488037 0.000398732 32 1 -0.000172395 -0.000020133 0.000058569 33 8 0.002388943 -0.000769546 0.003317678 34 8 -0.000359539 0.000074887 -0.000601891 35 8 0.000001348 0.000076849 0.000038988 36 1 -0.000457694 0.000609283 -0.000226549 37 8 -0.000395071 0.000801203 -0.000012007 38 1 -0.000015596 0.000148547 -0.000206005 39 6 0.001047882 -0.000335446 -0.002962149 40 8 -0.000245822 0.001193567 -0.001223891 41 8 -0.000272964 -0.001245358 0.000704236 42 6 -0.001338926 -0.000634308 -0.000074120 43 6 -0.000752931 -0.001298050 0.000862335 44 6 -0.000047409 0.000208602 0.001000356 45 6 -0.000089956 0.000332605 -0.000236536 46 6 0.001006592 0.000487210 0.000167210 47 1 -0.000832560 0.000240908 0.000188011 48 1 0.000597151 0.000386899 -0.000172836 49 1 -0.000372388 -0.000376237 -0.000156191 50 1 0.000049940 0.000036285 -0.000193029 51 1 -0.000153214 -0.000323973 -0.000059258 52 8 0.001403839 -0.000450668 0.001004497 53 8 0.000445335 0.001132717 0.000588080 54 8 0.001187305 0.000078291 -0.000004473 55 1 -0.000629056 -0.000888218 -0.000144539 56 8 0.000737704 0.000013454 0.000221374 57 1 -0.000057260 -0.000077128 -0.000313412 58 6 0.003780093 0.003121788 -0.001944645 59 8 -0.000631260 -0.000917588 0.002575281 60 8 -0.001870605 -0.002114572 0.000127402 61 6 0.000545045 0.000876583 -0.000174983 62 1 0.000021040 -0.000149954 0.000019013 63 1 0.000258394 -0.000217510 -0.000260329 64 1 -0.000531481 -0.000049801 -0.000219941 65 6 0.000446209 -0.001991054 0.000359339 66 6 0.000617806 -0.000022355 0.000481215 67 6 -0.000085714 0.000099639 -0.000150299 68 6 -0.000356994 0.000360947 -0.000327293 69 6 -0.000086253 -0.000584412 -0.000679262 70 1 -0.000039229 0.000165688 0.000309196 71 1 -0.000129038 -0.000114271 0.000062518 72 1 0.000084292 0.000199700 0.000455031 73 1 -0.000341649 -0.000064526 0.000232931 74 1 -0.000089299 0.000005157 -0.000187162 75 8 -0.000322306 -0.000852782 -0.000745569 76 8 0.000022740 0.000089158 -0.000284838 77 1 -0.000101137 -0.000093537 0.000085166 78 8 -0.000092260 -0.000318816 0.000016547 79 1 0.000042719 0.000245721 -0.000121053 80 8 -0.000845030 -0.001477527 -0.002400987 81 1 0.000498008 0.001106111 0.001102516 82 6 -0.000989422 0.009195629 -0.002511766 83 8 0.001701922 -0.003038992 0.000268591 84 8 -0.001527350 -0.002855979 0.001892906 85 6 -0.000295526 -0.000037905 0.000658168 86 1 -0.000135350 0.000003981 0.000012580 87 1 0.000051155 -0.000068432 0.000024229 88 1 0.000084099 -0.000014548 -0.000184237 89 6 0.000110609 -0.000282316 -0.000076176 90 1 -0.000030762 0.000022009 -0.000116517 91 1 0.000072584 0.000071582 -0.000021870 92 1 -0.000156418 0.000140817 0.000144032 93 19 0.001795643 0.000406552 -0.001776497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195629 RMS 0.001035743 Leave Link 716 at Thu Oct 23 08:49:04 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 0.002976669 RMS 0.000590721 Search for a local minimum. Step number 29 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59072D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 DE= -1.58D-03 DEPred=-2.21D-03 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.2767D+00 1.4186D+00 Trust test= 7.16D-01 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 ITU= 0 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00261 0.00364 0.00481 0.00494 Eigenvalues --- 0.00513 0.00577 0.00658 0.00743 0.00798 Eigenvalues --- 0.00870 0.01003 0.01098 0.01164 0.01280 Eigenvalues --- 0.01320 0.01414 0.01437 0.01469 0.01504 Eigenvalues --- 0.01514 0.01522 0.01548 0.01577 0.01594 Eigenvalues --- 0.01597 0.01611 0.01657 0.01678 0.01703 Eigenvalues --- 0.01713 0.01754 0.01774 0.01989 0.02156 Eigenvalues --- 0.02234 0.02250 0.02292 0.02363 0.02545 Eigenvalues --- 0.02632 0.02830 0.02896 0.03003 0.03066 Eigenvalues --- 0.03081 0.03314 0.03489 0.03716 0.03926 Eigenvalues --- 0.04071 0.04092 0.04279 0.04364 0.04406 Eigenvalues --- 0.04475 0.04541 0.04625 0.04650 0.04699 Eigenvalues --- 0.04735 0.04819 0.04829 0.04843 0.04908 Eigenvalues --- 0.04958 0.04979 0.05033 0.05166 0.05296 Eigenvalues --- 0.05378 0.05463 0.05531 0.05611 0.05716 Eigenvalues --- 0.05767 0.05836 0.06010 0.06105 0.06148 Eigenvalues --- 0.06244 0.06297 0.06524 0.06591 0.06637 Eigenvalues --- 0.06670 0.06756 0.06833 0.06952 0.07046 Eigenvalues --- 0.07079 0.07131 0.07162 0.07215 0.07373 Eigenvalues --- 0.07394 0.07626 0.07748 0.07914 0.07976 Eigenvalues --- 0.08003 0.08363 0.08514 0.08960 0.09190 Eigenvalues --- 0.09258 0.09529 0.09840 0.10295 0.10359 Eigenvalues --- 0.10371 0.10508 0.10799 0.10806 0.10857 Eigenvalues --- 0.10967 0.11075 0.11510 0.11635 0.12184 Eigenvalues --- 0.12470 0.12918 0.13346 0.13787 0.14041 Eigenvalues --- 0.14571 0.14801 0.15063 0.15227 0.15513 Eigenvalues --- 0.15906 0.15911 0.15970 0.15986 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16015 0.16019 0.16059 0.16069 Eigenvalues --- 0.16272 0.16311 0.16541 0.16874 0.16996 Eigenvalues --- 0.17144 0.17449 0.17591 0.18045 0.18531 Eigenvalues --- 0.18589 0.19278 0.19700 0.20063 0.20524 Eigenvalues --- 0.20683 0.20789 0.21219 0.21985 0.23673 Eigenvalues --- 0.23838 0.24450 0.24791 0.24822 0.24961 Eigenvalues --- 0.25003 0.25033 0.25158 0.25336 0.25389 Eigenvalues --- 0.25582 0.25730 0.25922 0.26396 0.26489 Eigenvalues --- 0.26667 0.26788 0.26986 0.27056 0.27442 Eigenvalues --- 0.27643 0.28184 0.28808 0.29002 0.29239 Eigenvalues --- 0.29666 0.30388 0.30748 0.31445 0.31467 Eigenvalues --- 0.31493 0.31531 0.31607 0.31644 0.31721 Eigenvalues --- 0.31759 0.31787 0.31810 0.31880 0.31915 Eigenvalues --- 0.31927 0.31955 0.32000 0.32041 0.32110 Eigenvalues --- 0.32635 0.33329 0.33690 0.34003 0.34054 Eigenvalues --- 0.34078 0.34163 0.34198 0.34223 0.34226 Eigenvalues --- 0.34238 0.34271 0.34376 0.34462 0.34510 Eigenvalues --- 0.34905 0.37647 0.38497 0.39146 0.39895 Eigenvalues --- 0.40168 0.40361 0.40891 0.41193 0.41337 Eigenvalues --- 0.42001 0.42320 0.42431 0.42595 0.43134 Eigenvalues --- 0.43377 0.43818 0.44075 0.44409 0.44562 Eigenvalues --- 0.44819 0.45106 0.45294 0.45624 0.45754 Eigenvalues --- 0.46455 0.48494 0.50321 0.51605 0.53915 Eigenvalues --- 0.54083 0.55024 0.55646 0.56168 0.56554 Eigenvalues --- 0.56798 0.57438 0.57555 0.57715 0.57898 Eigenvalues --- 0.58015 0.58145 0.58931 0.90043 0.94906 Eigenvalues --- 0.96919 0.97041 1.01070 RFO step: Lambda=-2.93804875D-03 EMin= 1.01139378D-03 Quartic linear search produced a step of -0.20926. Iteration 1 RMS(Cart)= 0.05473545 RMS(Int)= 0.00099800 Iteration 2 RMS(Cart)= 0.00288719 RMS(Int)= 0.00023816 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00023815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023815 ITry= 1 IFail=0 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 1.42D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53233 -0.00007 -0.00002 -0.00030 -0.00034 2.53200 R2 2.59075 -0.00012 0.00024 -0.00039 -0.00013 2.59062 R3 2.86171 -0.00051 0.00010 -0.00023 -0.00012 2.86159 R4 2.89190 0.00150 -0.00097 0.01014 0.00918 2.90108 R5 2.06159 0.00047 0.00018 0.00095 0.00114 2.06273 R6 2.71159 0.00093 -0.00043 0.00513 0.00471 2.71629 R7 2.65573 0.00093 -0.00078 0.00621 0.00545 2.66118 R8 2.90049 -0.00042 0.00048 -0.00235 -0.00186 2.89863 R9 2.07335 0.00020 0.00027 -0.00027 0.00000 2.07335 R10 2.69899 -0.00099 -0.00008 -0.00207 -0.00215 2.69684 R11 2.84365 -0.00008 -0.00009 0.00114 0.00104 2.84468 R12 2.07464 0.00018 0.00033 -0.00054 -0.00020 2.07443 R13 2.70423 -0.00004 -0.00029 0.00137 0.00108 2.70531 R14 2.04963 -0.00004 0.00026 -0.00096 -0.00070 2.04892 R15 5.56979 0.00062 -0.00333 0.00139 -0.00194 5.56785 R16 2.69990 -0.00018 -0.00015 -0.00151 -0.00165 2.69825 R17 5.37275 0.00029 0.00084 -0.01447 -0.01365 5.35910 R18 1.84101 -0.00086 -0.00028 -0.00099 -0.00128 1.83973 R19 1.83176 0.00005 -0.00030 0.00125 0.00094 1.83271 R20 2.55014 0.00070 -0.00105 0.00597 0.00495 2.55508 R21 2.27867 0.00017 -0.00001 0.00004 0.00003 2.27870 R22 2.71834 0.00007 -0.00067 0.00206 0.00142 2.71975 R23 7.97808 0.00145 0.01195 0.02395 0.03587 8.01395 R24 2.06728 -0.00002 0.00005 -0.00021 -0.00015 2.06713 R25 2.06082 0.00006 -0.00006 0.00036 0.00031 2.06112 R26 2.06768 -0.00003 -0.00005 -0.00012 -0.00015 2.06753 R27 7.26894 0.00020 0.00827 0.01801 0.02628 7.29522 R28 2.92635 -0.00118 0.00153 -0.00847 -0.00695 2.91940 R29 2.06558 0.00036 0.00029 -0.00042 -0.00012 2.06546 R30 2.68272 0.00298 -0.00220 0.01823 0.01602 2.69874 R31 2.88321 0.00103 -0.00048 0.00493 0.00444 2.88765 R32 2.89543 -0.00052 0.00130 -0.00595 -0.00465 2.89078 R33 2.07308 0.00014 0.00046 -0.00142 -0.00096 2.07212 R34 2.69968 -0.00090 -0.00026 -0.00123 -0.00147 2.69821 R35 2.67139 0.00066 -0.00064 0.00324 0.00260 2.67399 R36 2.93759 0.00057 -0.00048 0.00535 0.00488 2.94248 R37 2.08083 0.00006 0.00032 -0.00123 -0.00091 2.07992 R38 2.66673 -0.00036 -0.00022 -0.00094 -0.00115 2.66557 R39 2.92438 -0.00119 0.00033 -0.00765 -0.00734 2.91705 R40 2.07661 0.00012 0.00037 -0.00105 -0.00069 2.07592 R41 2.67407 -0.00008 -0.00020 0.00041 0.00021 2.67428 R42 2.07074 0.00013 0.00028 -0.00090 -0.00062 2.07012 R43 5.57201 0.00019 -0.00350 -0.00063 -0.00413 5.56788 R44 2.71879 -0.00022 0.00024 -0.00011 0.00013 2.71892 R45 1.86093 -0.00061 -0.00012 -0.00110 -0.00121 1.85971 R46 1.83356 -0.00019 -0.00021 0.00041 0.00020 1.83376 R47 2.50687 0.00114 -0.00032 0.00459 0.00427 2.51114 R48 2.30985 -0.00077 0.00006 -0.00053 -0.00047 2.30938 R49 2.74061 -0.00001 0.00003 -0.00004 -0.00001 2.74060 R50 2.91181 0.00050 -0.00198 0.01104 0.00906 2.92087 R51 2.06727 -0.00043 0.00033 -0.00219 -0.00186 2.06540 R52 2.69943 0.00121 -0.00010 0.00346 0.00333 2.70276 R53 2.90245 -0.00069 -0.00080 0.00142 0.00062 2.90307 R54 2.94036 -0.00075 0.00016 0.00024 0.00041 2.94077 R55 2.06638 0.00021 0.00016 -0.00007 0.00010 2.06648 R56 2.73462 -0.00101 0.00031 -0.00363 -0.00331 2.73131 R57 2.63119 -0.00040 -0.00068 0.00161 0.00093 2.63212 R58 2.90428 -0.00008 0.00063 -0.00418 -0.00355 2.90073 R59 2.07737 0.00004 0.00038 -0.00136 -0.00098 2.07638 R60 2.66351 -0.00044 0.00024 -0.00272 -0.00247 2.66103 R61 2.95112 0.00068 0.00084 0.00030 0.00114 2.95226 R62 2.06350 0.00023 0.00040 -0.00079 -0.00039 2.06311 R63 2.70145 -0.00015 -0.00048 0.00096 0.00049 2.70193 R64 2.05203 0.00014 0.00057 -0.00199 -0.00142 2.05061 R65 2.71271 -0.00245 0.00063 -0.00757 -0.00694 2.70577 R66 1.85364 -0.00081 -0.00015 -0.00111 -0.00126 1.85239 R67 1.83756 -0.00030 -0.00028 0.00009 -0.00019 1.83737 R68 2.50343 0.00200 -0.00133 0.00844 0.00711 2.51055 R69 2.31608 -0.00083 0.00041 -0.00282 -0.00241 2.31368 R70 2.74156 -0.00065 -0.00056 -0.00107 -0.00163 2.73993 R71 2.05967 0.00000 -0.00006 0.00009 0.00003 2.05970 R72 2.05590 0.00030 0.00006 0.00091 0.00097 2.05687 R73 2.06235 -0.00057 0.00041 -0.00310 -0.00269 2.05966 R74 2.89542 -0.00094 0.00011 -0.00032 -0.00018 2.89524 R75 2.07150 0.00011 0.00037 -0.00135 -0.00097 2.07053 R76 2.70500 -0.00095 -0.00006 -0.00154 -0.00159 2.70342 R77 2.90470 -0.00121 0.00093 -0.00772 -0.00679 2.89791 R78 2.90468 0.00064 0.00033 -0.00082 -0.00052 2.90416 R79 2.06892 0.00005 0.00026 -0.00089 -0.00063 2.06829 R80 2.68241 0.00034 -0.00029 0.00065 0.00035 2.68275 R81 2.66836 -0.00018 -0.00009 -0.00046 -0.00055 2.66782 R82 2.91750 0.00007 0.00053 -0.00228 -0.00176 2.91573 R83 2.06929 0.00004 0.00016 -0.00052 -0.00036 2.06894 R84 2.66385 -0.00012 -0.00010 0.00012 0.00002 2.66387 R85 2.92099 -0.00140 0.00169 -0.01212 -0.01043 2.91056 R86 2.07009 0.00028 -0.00001 0.00109 0.00109 2.07118 R87 2.67125 -0.00010 -0.00015 -0.00014 -0.00029 2.67095 R88 2.07706 0.00002 0.00024 -0.00085 -0.00061 2.07645 R89 1.83456 -0.00016 -0.00024 0.00055 0.00031 1.83488 R90 1.83789 -0.00005 -0.00029 0.00104 0.00075 1.83864 R91 1.84313 -0.00089 0.00003 -0.00158 -0.00155 1.84158 R92 2.52325 0.00114 0.00001 0.00209 0.00211 2.52535 R93 2.29872 0.00015 0.00000 0.00001 0.00000 2.29872 R94 2.73162 -0.00056 -0.00012 -0.00087 -0.00100 2.73062 R95 2.06389 0.00005 0.00001 0.00011 0.00012 2.06401 R96 2.05801 0.00005 0.00001 0.00009 0.00010 2.05811 R97 2.06390 0.00005 0.00000 0.00019 0.00019 2.06410 R98 2.05651 0.00011 -0.00001 0.00042 0.00041 2.05692 R99 2.06447 -0.00004 0.00007 -0.00042 -0.00035 2.06412 R100 2.06258 -0.00002 0.00001 -0.00006 -0.00005 2.06253 A1 2.16817 0.00032 -0.00018 0.00027 0.00009 2.16826 A2 2.23608 -0.00019 -0.00048 0.00109 0.00061 2.23669 A3 1.87892 -0.00012 0.00065 -0.00135 -0.00069 1.87823 A4 1.96964 -0.00057 0.00091 -0.01040 -0.00949 1.96015 A5 1.91276 0.00003 -0.00032 0.00480 0.00439 1.91715 A6 1.93607 0.00084 -0.00154 0.01317 0.01159 1.94766 A7 1.91540 0.00010 0.00085 -0.00713 -0.00627 1.90913 A8 1.96478 -0.00012 0.00080 -0.00341 -0.00259 1.96219 A9 1.75284 -0.00024 -0.00091 0.00473 0.00379 1.75664 A10 1.89758 -0.00017 0.00013 -0.00216 -0.00200 1.89558 A11 1.90577 0.00015 -0.00017 0.00373 0.00353 1.90930 A12 1.92072 0.00091 -0.00151 0.01580 0.01429 1.93501 A13 1.88976 0.00002 0.00052 -0.00528 -0.00479 1.88497 A14 1.90005 -0.00069 0.00079 -0.00758 -0.00680 1.89325 A15 1.94904 -0.00023 0.00028 -0.00488 -0.00468 1.94436 A16 1.90690 0.00006 0.00056 0.00096 0.00152 1.90842 A17 1.88389 -0.00009 0.00015 -0.00044 -0.00029 1.88360 A18 1.85816 -0.00019 -0.00078 -0.00217 -0.00296 1.85520 A19 1.90773 0.00003 0.00004 -0.00053 -0.00050 1.90723 A20 1.99170 0.00013 -0.00045 0.00283 0.00240 1.99409 A21 1.91218 0.00005 0.00050 -0.00082 -0.00032 1.91186 A22 2.10650 0.00022 0.00016 0.00178 0.00193 2.10843 A23 2.09190 -0.00013 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-3.12691 D304 0.00781 0.00150 0.01546 0.05448 0.07093 0.07874 D305 1.04664 -0.00004 0.00017 -0.00194 -0.00177 1.04487 D306 3.13359 -0.00002 0.00005 -0.00126 -0.00121 3.13239 D307 -1.06238 -0.00001 -0.00010 -0.00048 -0.00058 -1.06296 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.361008 0.001800 NO RMS Displacement 0.055581 0.001200 NO Predicted change in Energy=-1.755090D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:49:04 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.792643 0.951541 1.620973 2 6 0 -5.317393 -0.241267 -0.417331 3 6 0 -6.153874 0.845785 -1.106834 4 6 0 -7.399446 1.119241 -0.254437 5 6 0 -6.983474 1.369051 1.170560 6 1 0 -6.486911 0.482334 -2.087024 7 1 0 -7.889997 2.017417 -0.651522 8 1 0 -7.636716 1.937661 1.822897 9 1 0 -5.861795 -1.182101 -0.317632 10 8 0 -4.905273 0.211601 0.883125 11 8 0 -4.066926 -0.407893 -1.043191 12 8 0 -5.412012 2.059092 -1.225832 13 1 0 -4.814086 1.992182 -1.991205 14 8 0 -8.259951 -0.011903 -0.426155 15 1 0 -8.634359 -0.252023 0.435660 16 6 0 -5.175098 1.181610 2.984342 17 8 0 -4.969415 2.447936 3.411268 18 8 0 -4.785479 0.250762 3.644462 19 6 0 -5.514032 3.627328 2.791741 20 1 0 -6.554191 3.771298 3.098186 21 1 0 -4.914384 4.454430 3.173776 22 1 0 -5.457600 3.591118 1.699706 23 6 0 -2.509882 -0.788384 -2.699190 24 6 0 -1.479916 -1.461829 -0.601049 25 6 0 -1.962211 -2.848565 -1.030521 26 6 0 -3.440754 -2.769596 -1.512401 27 6 0 -3.791114 -1.370097 -2.061451 28 1 0 -2.090732 -1.493679 -3.421342 29 1 0 -1.929419 -3.489556 -0.136385 30 1 0 -3.528588 -3.478870 -2.346659 31 1 0 -4.613437 -1.435305 -2.782260 32 1 0 -2.103538 -1.136848 0.240282 33 8 0 -1.575536 -0.505382 -1.656878 34 8 0 -0.160752 -1.482307 -0.089535 35 8 0 -1.174462 -3.366473 -2.079762 36 1 0 -0.275138 -3.541015 -1.720262 37 8 0 -4.375692 -3.039070 -0.484795 38 1 0 -4.333606 -3.983340 -0.265177 39 6 0 -2.829377 0.535742 -3.391746 40 8 0 -3.123162 0.348745 -4.674138 41 8 0 -2.872347 1.614535 -2.819196 42 6 0 1.739036 -0.101487 0.208353 43 6 0 3.657478 -1.505211 0.281499 44 6 0 3.320099 -1.790392 -1.210670 45 6 0 1.826856 -2.075865 -1.422713 46 6 0 0.945827 -0.931908 -0.826188 47 1 0 2.396463 0.597450 -0.314955 48 1 0 3.884105 -2.683559 -1.513087 49 1 0 1.665091 -2.131606 -2.500972 50 1 0 0.586881 -0.275808 -1.612451 51 1 0 3.922116 -2.421211 0.816966 52 8 0 2.518090 -0.994274 1.009348 53 8 0 4.696576 -0.578236 0.313854 54 8 0 3.620739 -0.688960 -2.034908 55 1 0 4.579250 -0.515867 -1.924599 56 8 0 1.453041 -3.358545 -0.913469 57 1 0 1.230292 -3.248502 0.026549 58 6 0 0.718581 0.751231 0.977486 59 8 0 0.351769 0.568240 2.241186 60 8 0 0.148195 1.625952 0.338313 61 6 0 0.820776 -0.472683 3.134911 62 1 0 0.120866 -0.446109 3.970020 63 1 0 0.792096 -1.443347 2.643275 64 1 0 1.825353 -0.242261 3.489405 65 6 0 7.030929 -0.082765 0.565236 66 6 0 6.634774 1.851597 1.902575 67 6 0 5.411812 1.217131 2.583470 68 6 0 5.534934 -0.320888 2.581828 69 6 0 5.827855 -0.824852 1.156190 70 1 0 7.919254 -0.352498 1.147157 71 1 0 4.529808 1.492859 1.996355 72 1 0 6.373175 -0.613703 3.224377 73 1 0 6.031096 -1.904218 1.188573 74 1 0 6.476966 2.924047 1.751382 75 8 0 6.836351 1.334193 0.596026 76 8 0 7.730844 1.608073 2.758354 77 1 0 8.480669 2.151842 2.467023 78 8 0 5.216446 1.759321 3.869940 79 1 0 6.059097 1.661137 4.346345 80 8 0 4.388212 -0.960650 3.104753 81 1 0 3.641360 -0.744047 2.517395 82 6 0 7.312939 -0.396925 -0.909017 83 8 0 8.631882 -0.449205 -1.117606 84 8 0 6.482013 -0.639113 -1.763777 85 6 0 9.050027 -0.719753 -2.474048 86 1 0 8.672812 0.055981 -3.144052 87 1 0 10.138782 -0.713846 -2.447017 88 1 0 8.674606 -1.693131 -2.797552 89 6 0 -3.501092 1.519324 -5.442373 90 1 0 -3.669096 1.155910 -6.454540 91 1 0 -4.413061 1.960102 -5.033583 92 1 0 -2.693344 2.252952 -5.418165 93 19 0 -2.526265 1.721498 0.021916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934364 0.0255240 0.0228275 Leave Link 202 at Thu Oct 23 08:49:04 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8869.9973651426 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:49:04 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= 883 RedAO= T EigKep= 9.95D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 761 769 770 780 787 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:49:07 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:49:08 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.002209 0.003032 -0.003063 Rot= 1.000000 -0.000752 0.000398 -0.000422 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84353513360 Leave Link 401 at Thu Oct 23 08:49:26 2014, MaxMem= 1048576000 cpu: 145.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04701109493 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04701109493 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-04 MaxDP=2.17D-02 OVMax= 1.83D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 E= -3496.06805597221 Delta-E= -0.021044877278 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06805597221 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: -0.434D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=4.69D-03 DE=-2.10D-02 OVMax= 6.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 1.00D+00 1.06D+00 E= -3496.06782285018 Delta-E= 0.000233122029 Rises=F Damp=F DIIS: error= 5.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06805597221 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 5.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-04 BMatP= 2.94D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.481D-01 0.679D+00 0.369D+00 Coeff-En: 0.000D+00 0.643D+00 0.357D+00 Coeff: -0.141D-01 0.653D+00 0.361D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=4.31D-03 DE= 2.33D-04 OVMax= 4.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.07D+00 4.13D-01 E= -3496.06838319577 Delta-E= -0.000560345590 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.06838319577 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.192D-01 0.216D+00 0.202D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.216D+00 0.202D+00 0.602D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.00D-03 DE=-5.60D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-06 CP: 1.00D+00 1.08D+00 4.63D-01 7.35D-01 E= -3496.06840400187 Delta-E= -0.000020806097 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.06840400187 IErMin= 5 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02 0.587D-01 0.832D-01 0.360D+00 0.505D+00 Coeff: -0.628D-02 0.587D-01 0.832D-01 0.360D+00 0.505D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.87D-04 DE=-2.08D-05 OVMax= 2.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.08D+00 4.75D-01 8.00D-01 6.88D-01 E= -3496.06840722326 Delta-E= -0.000003221394 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.06840722326 IErMin= 6 ErrMin= 8.68D-06 ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 4.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-03-0.444D-04 0.145D-01 0.987D-01 0.242D+00 0.645D+00 Coeff: -0.572D-03-0.444D-04 0.145D-01 0.987D-01 0.242D+00 0.645D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=5.97D-05 DE=-3.22D-06 OVMax= 9.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.08D+00 4.78D-01 8.13D-01 7.19D-01 CP: 6.96D-01 E= -3496.06840739376 Delta-E= -0.000000170499 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.06840739376 IErMin= 7 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.598D-02-0.108D-05 0.209D-01 0.881D-01 0.364D+00 Coeff-Com: 0.532D+00 Coeff: 0.274D-03-0.598D-02-0.108D-05 0.209D-01 0.881D-01 0.364D+00 Coeff: 0.532D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=2.50D-05 DE=-1.70D-07 OVMax= 4.33D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.08D+00 4.78D-01 8.15D-01 7.31D-01 CP: 7.55D-01 6.56D-01 E= -3496.06840742559 Delta-E= -0.000000031832 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.06840742559 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.355D-02-0.168D-02 0.115D-02 0.250D-01 0.143D+00 Coeff-Com: 0.305D+00 0.531D+00 Coeff: 0.224D-03-0.355D-02-0.168D-02 0.115D-02 0.250D-01 0.143D+00 Coeff: 0.305D+00 0.531D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=9.12D-06 DE=-3.18D-08 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.71D-08 CP: 1.00D+00 1.08D+00 4.78D-01 8.15D-01 7.33D-01 CP: 7.65D-01 7.14D-01 7.57D-01 E= -3496.06840742972 Delta-E= -0.000000004131 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.06840742972 IErMin= 9 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-04-0.112D-02-0.100D-02-0.275D-02 0.550D-03 0.261D-01 Coeff-Com: 0.981D-01 0.330D+00 0.550D+00 Coeff: 0.864D-04-0.112D-02-0.100D-02-0.275D-02 0.550D-03 0.261D-01 Coeff: 0.981D-01 0.330D+00 0.550D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=3.72D-06 DE=-4.13D-09 OVMax= 4.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.08D+00 4.78D-01 8.16D-01 7.34D-01 CP: 7.68D-01 7.29D-01 8.14D-01 7.16D-01 E= -3496.06840742988 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.06840742988 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 8.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.273D-04-0.256D-03-0.160D-02-0.341D-02-0.780D-02 Coeff-Com: 0.498D-02 0.898D-01 0.291D+00 0.627D+00 Coeff: 0.108D-04-0.273D-04-0.256D-03-0.160D-02-0.341D-02-0.780D-02 Coeff: 0.498D-02 0.898D-01 0.291D+00 0.627D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.10D-06 DE=-1.55D-10 OVMax= 2.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.19D-09 CP: 1.00D+00 1.08D+00 4.78D-01 8.16D-01 7.34D-01 CP: 7.69D-01 7.33D-01 8.43D-01 7.90D-01 7.79D-01 E= -3496.06840742981 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.06840742988 IErMin=11 ErrMin= 5.30D-08 ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-05 0.118D-03-0.304D-04-0.620D-03-0.206D-02-0.774D-02 Coeff-Com: -0.895D-02 0.125D-01 0.107D+00 0.375D+00 0.525D+00 Coeff: -0.370D-05 0.118D-03-0.304D-04-0.620D-03-0.206D-02-0.774D-02 Coeff: -0.895D-02 0.125D-01 0.107D+00 0.375D+00 0.525D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=5.05D-07 DE= 7.28D-11 OVMax= 8.00D-07 SCF Done: E(RB3LYP) = -3496.06840743 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470063411993D+03 PE=-2.591161680113D+04 EE= 1.007548761656D+04 Leave Link 502 at Thu Oct 23 08:54:14 2014, MaxMem= 1048576000 cpu: 2296.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 08:54:14 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 08:54:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 08:55:30 2014, MaxMem= 1048576000 cpu: 598.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.71985723D+00 6.03270305D-01-2.10576204D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759574 0.000412013 -0.000326166 2 6 -0.000046956 0.000222447 -0.000699996 3 6 0.000664318 -0.000071847 -0.000639502 4 6 -0.000842927 -0.000516645 0.000740266 5 6 0.000003813 -0.000351679 -0.000042294 6 1 0.000327047 -0.000519056 -0.000072596 7 1 -0.000049085 0.000286695 0.000142995 8 1 -0.000079527 0.000307420 0.000128987 9 1 -0.000231284 0.000183298 -0.000242253 10 8 0.000392460 0.000098872 -0.001100562 11 8 -0.001832228 0.001386112 0.001704938 12 8 0.001705638 -0.000217261 0.000585934 13 1 -0.000607417 -0.000945947 0.000389062 14 8 0.000973666 -0.000719453 0.000441118 15 1 -0.000333845 0.000776806 -0.000380549 16 6 -0.002582019 0.000852238 0.000326228 17 8 -0.001269301 -0.000862048 0.001498016 18 8 0.001397412 0.000786780 -0.000370504 19 6 0.000026454 -0.000288003 -0.000851826 20 1 -0.000011217 -0.000234640 0.000093990 21 1 0.000211398 -0.000224197 0.000096524 22 1 0.000236948 -0.000563482 0.000487998 23 6 -0.000276387 -0.000061820 -0.002251031 24 6 -0.001567350 0.000863629 -0.000520071 25 6 -0.000010643 -0.000214014 0.000156188 26 6 0.000160440 0.000395190 0.000746554 27 6 0.001779139 0.001543685 0.000235173 28 1 0.000258548 -0.000768133 0.000043731 29 1 -0.000192365 -0.000812334 0.000028203 30 1 0.000109029 -0.000551108 -0.000092088 31 1 -0.000269693 0.000178131 -0.000128026 32 1 -0.000676018 0.000740244 0.000131313 33 8 0.000670417 -0.000111183 0.000680513 34 8 0.000332566 0.000344357 -0.001132390 35 8 0.000050687 -0.000682425 0.000170300 36 1 0.000270682 -0.000039478 -0.000728080 37 8 0.000528832 -0.001396552 0.000153549 38 1 -0.000207941 0.000173521 0.000208575 39 6 0.000229838 0.001122795 0.001666454 40 8 0.000882975 -0.000790823 0.001803008 41 8 -0.001141734 0.000757454 -0.001336747 42 6 -0.001381845 -0.000103753 0.000066484 43 6 0.000020874 -0.002395816 -0.001510942 44 6 -0.001090157 0.000251345 -0.000257010 45 6 -0.000341379 -0.000678223 0.000232977 46 6 0.000387814 0.000713880 0.002241819 47 1 0.000230407 0.000413922 -0.000571149 48 1 0.000450846 -0.000495917 0.000232031 49 1 -0.000135737 -0.000033141 -0.000322623 50 1 -0.000128638 0.000759524 -0.000568828 51 1 -0.000248413 0.000061447 -0.000322336 52 8 -0.000453560 -0.000169267 -0.002667110 53 8 -0.000353668 0.000711405 -0.000101843 54 8 -0.000149058 -0.000174968 0.000548183 55 1 0.000288498 0.001745278 0.000077258 56 8 -0.000999250 0.000217651 0.000579966 57 1 0.000163055 0.000206539 -0.000111164 58 6 -0.001098658 -0.002316278 0.000110378 59 8 0.000930675 0.000393526 -0.000263928 60 8 -0.000516119 -0.000154360 -0.000330274 61 6 -0.000379818 -0.000132912 -0.000111678 62 1 -0.000130581 0.000237226 -0.000088984 63 1 0.000073630 0.000082272 0.000230747 64 1 0.000237802 -0.000037062 0.000487613 65 6 -0.000882962 0.003262335 -0.002129614 66 6 -0.000638812 -0.000250078 0.000184408 67 6 0.000528851 -0.000041458 0.000234077 68 6 0.000384371 0.000406056 0.000675468 69 6 -0.000411606 -0.000419778 -0.000518628 70 1 0.000199302 0.000320764 0.000092186 71 1 -0.000077524 0.000239651 0.000024274 72 1 -0.000826549 0.000348869 0.000980189 73 1 0.000646715 -0.000042624 -0.000321248 74 1 0.000201277 0.000323192 -0.000053143 75 8 0.000435726 0.000880730 0.001645525 76 8 0.000300875 0.000108885 -0.000728688 77 1 -0.000159915 -0.000142154 0.000166337 78 8 -0.000097201 -0.000077969 0.000488801 79 1 -0.000271207 0.000132606 -0.000391117 80 8 0.001017770 -0.000766068 0.001813304 81 1 0.000061132 0.001057403 0.001698462 82 6 0.000160305 -0.011186232 0.003839507 83 8 -0.001009367 0.002416873 -0.001679453 84 8 0.003071989 0.003663552 -0.003459716 85 6 0.000025777 0.000182886 -0.000256608 86 1 0.000143338 -0.000041815 -0.000122523 87 1 -0.000019407 0.000095143 0.000101022 88 1 -0.000069945 -0.000071528 0.000128657 89 6 0.000389664 0.000042834 0.000512849 90 1 0.000157683 -0.000234202 0.000164914 91 1 -0.000199010 -0.000005822 -0.000008078 92 1 -0.000018784 0.000082411 -0.000099048 93 19 0.001836852 0.000123662 -0.002306638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186232 RMS 0.001110410 Leave Link 716 at Thu Oct 23 08:55:30 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 0.005612480 RMS 0.000899197 Search for a local minimum. Step number 30 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89920D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -1.82D-05 DEPred=-1.76D-03 R= 1.04D-02 Trust test= 1.04D-02 RLast= 3.57D-01 DXMaxT set to 7.09D-01 ITU= -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 ITU= 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00112 0.00246 0.00355 0.00476 0.00488 Eigenvalues --- 0.00531 0.00581 0.00663 0.00755 0.00825 Eigenvalues --- 0.00861 0.00997 0.01096 0.01120 0.01218 Eigenvalues --- 0.01320 0.01408 0.01437 0.01446 0.01477 Eigenvalues --- 0.01505 0.01518 0.01528 0.01573 0.01592 Eigenvalues --- 0.01595 0.01604 0.01657 0.01677 0.01698 Eigenvalues --- 0.01716 0.01759 0.01871 0.01992 0.02153 Eigenvalues --- 0.02234 0.02249 0.02356 0.02424 0.02551 Eigenvalues --- 0.02797 0.02837 0.02976 0.03004 0.03066 Eigenvalues --- 0.03299 0.03448 0.03506 0.03766 0.03997 Eigenvalues --- 0.04070 0.04089 0.04255 0.04357 0.04427 Eigenvalues --- 0.04458 0.04591 0.04640 0.04677 0.04723 Eigenvalues --- 0.04726 0.04813 0.04832 0.04841 0.04887 Eigenvalues --- 0.04956 0.04971 0.05035 0.05183 0.05298 Eigenvalues --- 0.05348 0.05444 0.05581 0.05598 0.05729 Eigenvalues --- 0.05763 0.05892 0.06011 0.06105 0.06129 Eigenvalues --- 0.06247 0.06373 0.06510 0.06615 0.06627 Eigenvalues --- 0.06668 0.06789 0.06953 0.07011 0.07058 Eigenvalues --- 0.07129 0.07142 0.07183 0.07256 0.07366 Eigenvalues --- 0.07448 0.07570 0.07705 0.07905 0.07956 Eigenvalues --- 0.08223 0.08405 0.08537 0.08946 0.09161 Eigenvalues --- 0.09245 0.09485 0.09823 0.10306 0.10362 Eigenvalues --- 0.10379 0.10540 0.10784 0.10789 0.10861 Eigenvalues --- 0.10950 0.11072 0.11603 0.11633 0.12276 Eigenvalues --- 0.12557 0.12853 0.13381 0.13835 0.14126 Eigenvalues --- 0.14593 0.14798 0.15064 0.15247 0.15516 Eigenvalues --- 0.15906 0.15933 0.15968 0.15989 0.15990 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16014 0.16018 0.16034 0.16064 0.16114 Eigenvalues --- 0.16260 0.16274 0.16544 0.16880 0.17057 Eigenvalues --- 0.17326 0.17439 0.17687 0.18180 0.18490 Eigenvalues --- 0.18772 0.19136 0.19690 0.20000 0.20557 Eigenvalues --- 0.20673 0.20810 0.21243 0.21993 0.23699 Eigenvalues --- 0.23855 0.24503 0.24790 0.24896 0.24949 Eigenvalues --- 0.25012 0.25035 0.25227 0.25322 0.25372 Eigenvalues --- 0.25617 0.25918 0.26056 0.26404 0.26637 Eigenvalues --- 0.26667 0.26809 0.27060 0.27100 0.27505 Eigenvalues --- 0.28173 0.28740 0.28989 0.29027 0.29667 Eigenvalues --- 0.30352 0.30602 0.31383 0.31446 0.31488 Eigenvalues --- 0.31515 0.31589 0.31603 0.31700 0.31731 Eigenvalues --- 0.31769 0.31808 0.31870 0.31915 0.31922 Eigenvalues --- 0.31944 0.32000 0.32039 0.32109 0.32516 Eigenvalues --- 0.32896 0.33188 0.33691 0.33989 0.34029 Eigenvalues --- 0.34078 0.34163 0.34198 0.34226 0.34226 Eigenvalues --- 0.34238 0.34270 0.34375 0.34460 0.34471 Eigenvalues --- 0.34914 0.37884 0.38334 0.39215 0.39897 Eigenvalues --- 0.40148 0.40354 0.40883 0.41155 0.41294 Eigenvalues --- 0.42030 0.42312 0.42560 0.42630 0.43131 Eigenvalues --- 0.43390 0.43862 0.44110 0.44423 0.44531 Eigenvalues --- 0.45021 0.45144 0.45335 0.45625 0.45770 Eigenvalues --- 0.46476 0.48506 0.50209 0.51745 0.53920 Eigenvalues --- 0.54020 0.55513 0.55568 0.56322 0.56511 Eigenvalues --- 0.56604 0.57138 0.57511 0.57707 0.57904 Eigenvalues --- 0.58032 0.58141 0.59252 0.90113 0.94897 Eigenvalues --- 0.96923 0.97058 1.01073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-9.91824775D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.82D-05 SmlDif= 1.00D-05 RMS Error= 0.2315926492D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49447 0.50553 Iteration 1 RMS(Cart)= 0.09104981 RMS(Int)= 0.00381619 Iteration 2 RMS(Cart)= 0.00554751 RMS(Int)= 0.00013431 Iteration 3 RMS(Cart)= 0.00014064 RMS(Int)= 0.00010556 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010556 ITry= 1 IFail=0 DXMaxC= 6.04D-01 DCOld= 1.00D+10 DXMaxT= 7.09D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53200 -0.00016 0.00017 0.00010 0.00027 2.53227 R2 2.59062 0.00021 0.00007 -0.00076 -0.00070 2.58991 R3 2.86159 -0.00028 0.00006 -0.00050 -0.00068 2.86091 R4 2.90108 -0.00271 -0.00464 0.00262 -0.00205 2.89903 R5 2.06273 -0.00006 -0.00057 0.00062 0.00005 2.06278 R6 2.71629 -0.00090 -0.00238 -0.00089 -0.00340 2.71290 R7 2.66118 -0.00181 -0.00276 0.00020 -0.00268 2.65851 R8 2.89863 0.00071 0.00094 -0.00237 -0.00144 2.89718 R9 2.07335 0.00014 0.00000 -0.00025 -0.00025 2.07310 R10 2.69684 -0.00050 0.00109 -0.00035 0.00074 2.69758 R11 2.84468 -0.00020 -0.00052 0.00080 0.00026 2.84494 R12 2.07443 0.00021 0.00010 0.00058 0.00068 2.07511 R13 2.70531 -0.00044 -0.00054 0.00084 0.00030 2.70561 R14 2.04892 0.00029 0.00036 -0.00032 0.00004 2.04896 R15 5.56785 -0.00010 0.00098 0.06816 0.06938 5.63723 R16 2.69825 0.00013 0.00083 0.00064 0.00138 2.69963 R17 5.35910 -0.00048 0.00690 0.02097 0.02803 5.38713 R18 1.83973 -0.00061 0.00065 -0.00065 0.00000 1.83973 R19 1.83271 -0.00040 -0.00048 0.00056 0.00009 1.83279 R20 2.55508 -0.00162 -0.00250 0.00068 -0.00204 2.55304 R21 2.27870 -0.00036 -0.00002 0.00013 0.00011 2.27881 R22 2.71975 -0.00061 -0.00072 -0.00046 -0.00163 2.71812 R23 8.01395 0.00138 -0.01814 0.22011 0.20208 8.21603 R24 2.06713 0.00001 0.00008 -0.00021 -0.00013 2.06699 R25 2.06112 -0.00002 -0.00016 0.00018 0.00002 2.06115 R26 2.06753 -0.00026 0.00008 -0.00029 -0.00043 2.06710 R27 7.29522 -0.00021 -0.01329 0.12968 0.11655 7.41177 R28 2.91940 -0.00017 0.00351 -0.00635 -0.00300 2.91640 R29 2.06546 0.00057 0.00006 0.00003 0.00009 2.06555 R30 2.69874 -0.00113 -0.00810 0.00580 -0.00238 2.69636 R31 2.88765 -0.00046 -0.00225 0.00333 0.00109 2.88874 R32 2.89078 0.00061 0.00235 -0.00169 0.00066 2.89144 R33 2.07212 0.00070 0.00048 -0.00025 0.00023 2.07236 R34 2.69821 -0.00126 0.00074 0.00030 0.00103 2.69924 R35 2.67399 -0.00187 -0.00131 0.00275 0.00143 2.67542 R36 2.94248 -0.00124 -0.00247 0.00138 -0.00111 2.94137 R37 2.07992 0.00049 0.00046 -0.00015 0.00031 2.08023 R38 2.66557 0.00086 0.00058 -0.00033 0.00025 2.66583 R39 2.91705 0.00178 0.00371 -0.00211 0.00160 2.91864 R40 2.07592 0.00042 0.00035 -0.00025 0.00010 2.07602 R41 2.67428 0.00029 -0.00011 0.00032 0.00022 2.67450 R42 2.07012 0.00028 0.00031 -0.00072 -0.00041 2.06971 R43 5.56788 -0.00074 0.00209 -0.00231 -0.00011 5.56776 R44 2.71892 -0.00167 -0.00007 0.00121 0.00114 2.72006 R45 1.85971 -0.00001 0.00061 0.00051 0.00112 1.86084 R46 1.83376 -0.00013 -0.00010 0.00004 -0.00006 1.83371 R47 2.51114 -0.00242 -0.00216 0.00278 0.00063 2.51176 R48 2.30938 0.00008 0.00024 -0.00105 -0.00081 2.30857 R49 2.74060 -0.00049 0.00000 -0.00118 -0.00118 2.73942 R50 2.92087 -0.00331 -0.00458 0.00028 -0.00431 2.91656 R51 2.06540 0.00068 0.00094 -0.00079 0.00015 2.06556 R52 2.70276 -0.00036 -0.00169 0.00526 0.00360 2.70636 R53 2.90307 -0.00046 -0.00031 0.00109 0.00077 2.90384 R54 2.94077 -0.00037 -0.00021 -0.00124 -0.00145 2.93932 R55 2.06648 -0.00027 -0.00005 0.00076 0.00071 2.06719 R56 2.73131 0.00041 0.00167 0.00199 0.00371 2.73502 R57 2.63212 0.00257 -0.00047 -0.00220 -0.00266 2.62945 R58 2.90073 0.00070 0.00179 -0.00241 -0.00064 2.90009 R59 2.07638 0.00057 0.00050 0.00007 0.00057 2.07695 R60 2.66103 0.00089 0.00125 -0.00351 -0.00226 2.65877 R61 2.95226 -0.00068 -0.00058 -0.00245 -0.00307 2.94920 R62 2.06311 0.00034 0.00020 -0.00020 0.00000 2.06311 R63 2.70193 0.00001 -0.00025 0.00219 0.00195 2.70388 R64 2.05061 0.00091 0.00072 -0.00120 -0.00048 2.05013 R65 2.70577 0.00350 0.00351 -0.00248 0.00103 2.70679 R66 1.85239 0.00060 0.00063 0.00077 0.00141 1.85380 R67 1.83737 -0.00012 0.00009 0.00005 0.00015 1.83752 R68 2.51055 -0.00003 -0.00360 -0.00349 -0.00708 2.50346 R69 2.31368 0.00030 0.00122 0.00085 0.00207 2.31575 R70 2.73993 0.00014 0.00082 0.00020 0.00103 2.74095 R71 2.05970 0.00002 -0.00001 -0.00011 -0.00013 2.05957 R72 2.05687 -0.00018 -0.00049 0.00062 0.00013 2.05700 R73 2.05966 0.00037 0.00136 -0.00131 0.00005 2.05971 R74 2.89524 0.00235 0.00009 0.00306 0.00313 2.89837 R75 2.07053 0.00013 0.00049 -0.00233 -0.00183 2.06870 R76 2.70342 0.00097 0.00080 0.00003 0.00082 2.70423 R77 2.89791 0.00282 0.00343 -0.00094 0.00250 2.90041 R78 2.90416 -0.00032 0.00026 0.00076 0.00105 2.90521 R79 2.06829 0.00030 0.00032 -0.00034 -0.00002 2.06827 R80 2.68275 -0.00052 -0.00018 0.00153 0.00137 2.68412 R81 2.66782 -0.00023 0.00028 -0.00016 0.00012 2.66793 R82 2.91573 0.00020 0.00089 0.00094 0.00185 2.91758 R83 2.06894 0.00011 0.00018 -0.00030 -0.00012 2.06881 R84 2.66387 0.00016 -0.00001 -0.00057 -0.00058 2.66329 R85 2.91056 0.00561 0.00527 -0.00356 0.00170 2.91226 R86 2.07118 -0.00015 -0.00055 0.00057 0.00002 2.07120 R87 2.67095 0.00029 0.00015 -0.00115 -0.00100 2.66995 R88 2.07645 0.00015 0.00031 0.00023 0.00054 2.07699 R89 1.83488 -0.00025 -0.00016 0.00009 -0.00007 1.83481 R90 1.83864 -0.00044 -0.00038 0.00029 -0.00009 1.83855 R91 1.84158 -0.00084 0.00078 -0.00035 0.00043 1.84201 R92 2.52535 -0.00073 -0.00106 0.00244 0.00138 2.52673 R93 2.29872 -0.00040 0.00000 -0.00072 -0.00072 2.29800 R94 2.73062 0.00013 0.00050 0.00033 0.00083 2.73146 R95 2.06401 -0.00001 -0.00006 -0.00006 -0.00012 2.06389 R96 2.05811 -0.00002 -0.00005 -0.00002 -0.00007 2.05805 R97 2.06410 0.00005 -0.00010 0.00011 0.00001 2.06411 R98 2.05692 -0.00010 -0.00021 0.00023 0.00002 2.05694 R99 2.06412 0.00016 0.00018 0.00017 0.00035 2.06446 R100 2.06253 0.00004 0.00002 -0.00009 -0.00006 2.06247 A1 2.16826 -0.00021 -0.00005 -0.00051 -0.00054 2.16772 A2 2.23669 -0.00029 -0.00031 -0.00407 -0.00439 2.23230 A3 1.87823 0.00050 0.00035 0.00458 0.00492 1.88315 A4 1.96015 0.00026 0.00480 -0.00613 -0.00136 1.95879 A5 1.91715 0.00021 -0.00222 0.00178 -0.00038 1.91678 A6 1.94766 -0.00093 -0.00586 0.00197 -0.00382 1.94384 A7 1.90913 0.00001 0.00317 -0.00109 0.00209 1.91122 A8 1.96219 0.00043 0.00131 0.00005 0.00132 1.96350 A9 1.75664 0.00001 -0.00192 0.00461 0.00267 1.75931 A10 1.89558 0.00009 0.00101 -0.00289 -0.00193 1.89365 A11 1.90930 -0.00007 -0.00178 0.00081 -0.00093 1.90837 A12 1.93501 -0.00156 -0.00722 0.00280 -0.00443 1.93058 A13 1.88497 0.00001 0.00242 -0.00039 0.00204 1.88700 A14 1.89325 0.00127 0.00344 0.00247 0.00595 1.89920 A15 1.94436 0.00031 0.00237 -0.00291 -0.00053 1.94383 A16 1.90842 0.00003 -0.00077 0.00049 -0.00031 1.90811 A17 1.88360 0.00021 0.00015 0.00253 0.00268 1.88628 A18 1.85520 -0.00035 0.00150 -0.00912 -0.00760 1.84760 A19 1.90723 -0.00021 0.00025 -0.00069 -0.00041 1.90683 A20 1.99409 0.00016 -0.00121 0.00159 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1.14779 -0.00142 -0.01308 -0.01304 -0.02613 1.12165 D248 -0.95679 -0.00037 -0.00967 -0.01321 -0.02288 -0.97966 D249 1.12905 0.00132 0.00032 -0.02030 -0.01999 1.10905 D250 -0.96551 -0.00066 -0.00684 -0.01340 -0.02025 -0.98575 D251 -3.07008 0.00038 -0.00343 -0.01357 -0.01699 -3.08707 D252 -0.93416 -0.00081 -0.00975 -0.01542 -0.02515 -0.95931 D253 -3.02871 -0.00279 -0.01691 -0.00852 -0.02541 -3.05412 D254 1.14990 -0.00175 -0.01350 -0.00869 -0.02215 1.12775 D255 1.03475 -0.00003 0.00248 0.01303 0.01549 1.05024 D256 -1.05980 0.00089 0.00854 0.01282 0.02137 -1.03843 D257 -3.08114 0.00311 0.01516 0.00820 0.02336 -3.05778 D258 -2.48027 -0.00111 -0.05443 0.18497 0.13056 -2.34971 D259 0.59537 0.00259 0.02640 0.21768 0.24396 0.83933 D260 -0.37271 -0.00158 -0.05714 0.18891 0.13184 -0.24087 D261 2.70292 0.00213 0.02369 0.22163 0.24525 2.94818 D262 1.67187 -0.00246 -0.06259 0.19281 0.13032 1.80219 D263 -1.53568 0.00124 0.01824 0.22552 0.24373 -1.29195 D264 2.97677 0.00027 0.00081 -0.01023 -0.00942 2.96735 D265 0.91873 0.00006 -0.00084 -0.00892 -0.00975 0.90897 D266 -1.10160 0.00020 -0.00013 -0.00912 -0.00925 -1.11085 D267 0.95331 -0.00052 -0.00124 -0.00994 -0.01118 0.94213 D268 -1.10473 -0.00073 -0.00289 -0.00863 -0.01152 -1.11625 D269 -3.12506 -0.00059 -0.00218 -0.00883 -0.01101 -3.13607 D270 -1.19580 0.00018 -0.00009 -0.01009 -0.01018 -1.20598 D271 3.02934 -0.00002 -0.00174 -0.00878 -0.01051 3.01883 D272 1.00901 0.00011 -0.00103 -0.00898 -0.01001 0.99901 D273 -1.02861 0.00067 0.00291 -0.00163 0.00131 -1.02729 D274 -3.11542 -0.00012 0.00065 -0.00160 -0.00093 -3.11635 D275 1.05482 0.00052 0.00311 -0.00249 0.00063 1.05545 D276 -2.92985 0.00044 0.00004 0.00293 0.00296 -2.92688 D277 -0.82873 0.00030 0.00056 0.00291 0.00347 -0.82526 D278 1.21411 -0.00066 -0.00125 0.00352 0.00228 1.21638 D279 -0.90334 0.00023 -0.00336 0.00737 0.00402 -0.89932 D280 1.16218 0.00000 -0.00819 0.00753 -0.00066 1.16151 D281 -3.06217 -0.00226 -0.01638 0.01262 -0.00377 -3.06595 D282 1.14483 0.00070 -0.00305 0.00855 0.00550 1.15033 D283 -3.07283 0.00047 -0.00789 0.00871 0.00082 -3.07202 D284 -1.01400 -0.00179 -0.01608 0.01380 -0.00229 -1.01629 D285 -3.08399 0.00058 -0.00224 0.00560 0.00337 -3.08061 D286 -1.01847 0.00036 -0.00707 0.00577 -0.00131 -1.01978 D287 1.04037 -0.00191 -0.01527 0.01085 -0.00442 1.03594 D288 -0.93272 0.00018 -0.00593 0.00981 0.00389 -0.92883 D289 1.24315 0.00011 -0.00740 0.01325 0.00584 1.24899 D290 -2.96510 0.00002 -0.00529 0.00881 0.00352 -2.96158 D291 -1.16414 0.00056 0.00569 0.00466 0.01032 -1.15381 D292 0.91260 0.00081 0.00670 0.00315 0.00984 0.92244 D293 3.02516 -0.00080 -0.00076 0.00784 0.00709 3.03226 D294 3.04256 0.00053 0.01078 0.00193 0.01270 3.05525 D295 -1.16389 0.00078 0.01179 0.00043 0.01221 -1.15168 D296 0.94867 -0.00083 0.00433 0.00511 0.00946 0.95814 D297 1.01795 0.00065 0.01317 0.00053 0.01367 1.03162 D298 3.09468 0.00090 0.01418 -0.00097 0.01319 3.10787 D299 -1.07594 -0.00071 0.00672 0.00371 0.01044 -1.06549 D300 1.10281 -0.00044 0.03236 0.00172 0.03405 1.13687 D301 -1.05228 -0.00105 0.02542 0.00437 0.02984 -1.02244 D302 -3.09454 -0.00165 0.02594 0.00617 0.03209 -3.06245 D303 -3.12691 0.00199 0.04191 0.01241 0.05453 -3.07238 D304 0.07874 -0.00204 -0.03586 -0.01926 -0.05532 0.02342 D305 1.04487 0.00005 0.00089 -0.00424 -0.00335 1.04152 D306 3.13239 0.00002 0.00061 -0.00367 -0.00306 3.12933 D307 -1.06296 -0.00010 0.00029 -0.00361 -0.00332 -1.06628 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.604231 0.001800 NO RMS Displacement 0.091476 0.001200 NO Predicted change in Energy=-1.623760D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 08:55:30 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.897756 0.932925 1.594882 2 6 0 -5.342635 -0.236865 -0.430219 3 6 0 -6.152702 0.852527 -1.144704 4 6 0 -7.431904 1.113453 -0.340948 5 6 0 -7.074612 1.343953 1.103239 6 1 0 -6.442492 0.495463 -2.140705 7 1 0 -7.909561 2.016206 -0.744317 8 1 0 -7.758076 1.897277 1.737541 9 1 0 -5.892395 -1.176744 -0.353240 10 8 0 -4.974808 0.212217 0.882786 11 8 0 -4.074830 -0.401258 -1.017408 12 8 0 -5.403603 2.065069 -1.224337 13 1 0 -4.792987 2.005394 -1.980229 14 8 0 -8.273379 -0.023058 -0.564915 15 1 0 -8.748455 -0.224529 0.256282 16 6 0 -5.343724 1.151975 2.986658 17 8 0 -5.202281 2.413682 3.448529 18 8 0 -4.934763 0.222345 3.636826 19 6 0 -5.727600 3.589557 2.808018 20 1 0 -6.788775 3.710422 3.044053 21 1 0 -5.171234 4.422600 3.239471 22 1 0 -5.596064 3.566248 1.722343 23 6 0 -2.504968 -0.771539 -2.662509 24 6 0 -1.491647 -1.438072 -0.554429 25 6 0 -1.955432 -2.828519 -0.993432 26 6 0 -3.432056 -2.758453 -1.480654 27 6 0 -3.785890 -1.361096 -2.035281 28 1 0 -2.071529 -1.473476 -3.379554 29 1 0 -1.922220 -3.475880 -0.103710 30 1 0 -3.514306 -3.472555 -2.311423 31 1 0 -4.602605 -1.429694 -2.761800 32 1 0 -2.130193 -1.120879 0.278803 33 8 0 -1.586271 -0.480679 -1.610224 34 8 0 -0.177729 -1.440392 -0.027150 35 8 0 -1.160265 -3.336185 -2.042262 36 1 0 -0.261170 -3.509562 -1.680009 37 8 0 -4.367333 -3.028667 -0.453392 38 1 0 -4.321179 -3.971761 -0.229712 39 6 0 -2.823880 0.552346 -3.357064 40 8 0 -3.045095 0.364096 -4.654103 41 8 0 -2.906678 1.630338 -2.788306 42 6 0 1.739044 -0.098038 0.293862 43 6 0 3.670678 -1.493699 0.251485 44 6 0 3.289042 -1.713540 -1.240282 45 6 0 1.792413 -2.010426 -1.405042 46 6 0 0.928477 -0.882250 -0.759707 47 1 0 2.378893 0.630391 -0.210848 48 1 0 3.853876 -2.583642 -1.603393 49 1 0 1.589741 -2.055344 -2.476874 50 1 0 0.570584 -0.195218 -1.519225 51 1 0 3.951594 -2.432076 0.738488 52 8 0 2.546155 -1.022924 1.031561 53 8 0 4.706880 -0.566064 0.295133 54 8 0 3.542975 -0.569744 -2.019252 55 1 0 4.499913 -0.374928 -1.926235 56 8 0 1.449818 -3.303601 -0.897492 57 1 0 1.259941 -3.206465 0.051204 58 6 0 0.728775 0.708785 1.124328 59 8 0 0.433076 0.508229 2.400012 60 8 0 0.122222 1.588945 0.525065 61 6 0 0.928776 -0.555313 3.252634 62 1 0 0.255517 -0.546193 4.109648 63 1 0 0.879385 -1.514090 2.739628 64 1 0 1.944753 -0.335600 3.580521 65 6 0 7.053111 -0.092074 0.506276 66 6 0 6.681788 1.865172 1.814934 67 6 0 5.476588 1.239951 2.536113 68 6 0 5.593487 -0.299494 2.547461 69 6 0 5.850320 -0.819653 1.119714 70 1 0 7.941528 -0.348338 1.092305 71 1 0 4.578640 1.512062 1.972052 72 1 0 6.448604 -0.589008 3.168942 73 1 0 6.042824 -1.901113 1.157131 74 1 0 6.519136 2.934680 1.648843 75 8 0 6.856123 1.325307 0.512774 76 8 0 7.797989 1.638639 2.649189 77 1 0 8.539164 2.180397 2.333151 78 8 0 5.318675 1.795087 3.821867 79 1 0 6.175271 1.702642 4.273827 80 8 0 4.461174 -0.927008 3.113429 81 1 0 3.702097 -0.739833 2.531272 82 6 0 7.338784 -0.435211 -0.962176 83 8 0 8.647497 -0.649734 -1.132621 84 8 0 6.528791 -0.464174 -1.868734 85 6 0 9.078891 -0.897261 -2.489780 86 1 0 8.828825 -0.043788 -3.123714 87 1 0 10.157677 -1.033592 -2.428872 88 1 0 8.595091 -1.794890 -2.881286 89 6 0 -3.386184 1.532499 -5.441471 90 1 0 -3.471622 1.172731 -6.465223 91 1 0 -4.335055 1.952890 -5.100296 92 1 0 -2.597138 2.281455 -5.354011 93 19 0 -2.540881 1.737557 0.077682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938628 0.0252020 0.0225909 Leave Link 202 at Thu Oct 23 08:55:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8849.1590485612 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 08:55:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.92D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 777 781 783 788 795 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 08:55:33 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 08:55:33 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.008109 0.005945 0.011157 Rot= 1.000000 -0.000738 -0.000418 -0.000357 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84592956333 Leave Link 401 at Thu Oct 23 08:55:51 2014, MaxMem= 1048576000 cpu: 145.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.01099221548 DIIS: error= 4.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.01099221548 IErMin= 1 ErrMin= 4.30D-03 ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-02 BMatP= 3.13D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.885 Goal= None Shift= 0.000 GapD= 0.885 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.44D-04 MaxDP=4.20D-02 OVMax= 4.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.44D-04 CP: 9.99D-01 E= -3496.06907740108 Delta-E= -0.058085185605 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.06907740108 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-04 BMatP= 3.13D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.407D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.402D-01 0.104D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=1.50D-02 DE=-5.81D-02 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.78D-05 CP: 9.99D-01 1.06D+00 E= -3496.06833824587 Delta-E= 0.000739155210 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.06907740108 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 9.90D-04 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.518D-01 0.674D+00 0.378D+00 Coeff-En: 0.000D+00 0.640D+00 0.360D+00 Coeff: -0.933D-02 0.646D+00 0.363D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=1.22D-02 DE= 7.39D-04 OVMax= 9.24D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 9.99D-01 1.08D+00 3.66D-01 E= -3496.07014728680 Delta-E= -0.001809040932 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07014728680 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-05 BMatP= 9.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.192D-01 0.197D+00 0.198D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.197D+00 0.197D+00 0.625D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.22D-03 DE=-1.81D-03 OVMax= 2.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 9.99D-01 1.09D+00 4.53D-01 7.44D-01 E= -3496.07020702634 Delta-E= -0.000059739537 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07020702634 IErMin= 5 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 9.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.642D-02 0.531D-01 0.872D-01 0.408D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.145D+00 0.855D+00 Coeff: -0.641D-02 0.530D-01 0.870D-01 0.408D+00 0.458D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=1.01D-03 DE=-5.97D-05 OVMax= 8.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 9.99D-01 1.09D+00 4.54D-01 8.33D-01 6.10D-01 E= -3496.07022273180 Delta-E= -0.000015705456 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07022273180 IErMin= 6 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04-0.700D-02 0.820D-02 0.794D-01 0.168D+00 0.752D+00 Coeff: -0.420D-04-0.700D-02 0.820D-02 0.794D-01 0.168D+00 0.752D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.98D-05 DE=-1.57D-05 OVMax= 1.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.27D-07 CP: 9.99D-01 1.09D+00 4.57D-01 8.51D-01 6.54D-01 CP: 7.91D-01 E= -3496.07022307578 Delta-E= -0.000000343980 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07022307578 IErMin= 7 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.932D-02-0.351D-02 0.784D-02 0.544D-01 0.431D+00 Coeff-Com: 0.519D+00 Coeff: 0.568D-03-0.932D-02-0.351D-02 0.784D-02 0.544D-01 0.431D+00 Coeff: 0.519D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=5.94D-05 DE=-3.44D-07 OVMax= 1.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 9.99D-01 1.09D+00 4.58D-01 8.53D-01 6.60D-01 CP: 8.67D-01 5.93D-01 E= -3496.07022318510 Delta-E= -0.000000109318 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07022318510 IErMin= 8 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.455D-02-0.265D-02-0.232D-02 0.159D-01 0.172D+00 Coeff-Com: 0.286D+00 0.536D+00 Coeff: 0.318D-03-0.455D-02-0.265D-02-0.232D-02 0.159D-01 0.172D+00 Coeff: 0.286D+00 0.536D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.72D-05 DE=-1.09D-07 OVMax= 5.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.99D-01 1.09D+00 4.58D-01 8.53D-01 6.64D-01 CP: 8.77D-01 6.50D-01 6.97D-01 E= -3496.07022319389 Delta-E= -0.000000008798 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07022319389 IErMin= 9 ErrMin= 9.64D-07 ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.628D-03-0.786D-03-0.292D-02-0.198D-02 0.103D-01 Coeff-Com: 0.616D-01 0.334D+00 0.601D+00 Coeff: 0.616D-04-0.628D-03-0.786D-03-0.292D-02-0.198D-02 0.103D-01 Coeff: 0.616D-01 0.334D+00 0.601D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=6.13D-06 DE=-8.80D-09 OVMax= 1.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 9.99D-01 1.09D+00 4.58D-01 8.54D-01 6.65D-01 CP: 8.79D-01 6.64D-01 8.09D-01 6.93D-01 E= -3496.07022319586 Delta-E= -0.000000001963 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07022319586 IErMin=10 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-05 0.675D-04-0.212D-03-0.152D-02-0.268D-02-0.101D-01 Coeff-Com: 0.929D-02 0.147D+00 0.357D+00 0.501D+00 Coeff: 0.671D-05 0.675D-04-0.212D-03-0.152D-02-0.268D-02-0.101D-01 Coeff: 0.929D-02 0.147D+00 0.357D+00 0.501D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.84D-06 DE=-1.96D-09 OVMax= 5.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 9.99D-01 1.09D+00 4.58D-01 8.54D-01 6.65D-01 CP: 8.79D-01 6.66D-01 8.23D-01 7.46D-01 6.40D-01 E= -3496.07022319626 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07022319626 IErMin=11 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-05 0.134D-03-0.139D-04-0.515D-03-0.135D-02-0.768D-02 Coeff-Com: -0.352D-02 0.389D-01 0.126D+00 0.304D+00 0.544D+00 Coeff: -0.481D-05 0.134D-03-0.139D-04-0.515D-03-0.135D-02-0.768D-02 Coeff: -0.352D-02 0.389D-01 0.126D+00 0.304D+00 0.544D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=1.17D-06 DE=-4.07D-10 OVMax= 2.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.95D-09 CP: 9.99D-01 1.09D+00 4.58D-01 8.54D-01 6.65D-01 CP: 8.79D-01 6.67D-01 8.29D-01 7.58D-01 6.99D-01 CP: 6.67D-01 E= -3496.07022319597 Delta-E= 0.000000000296 Rises=F Damp=F DIIS: error= 5.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.07022319626 IErMin=12 ErrMin= 5.72D-08 ErrMax= 5.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-05 0.739D-04 0.151D-04-0.144D-03-0.519D-03-0.345D-02 Coeff-Com: -0.322D-02 0.632D-02 0.351D-01 0.126D+00 0.328D+00 0.511D+00 Coeff: -0.372D-05 0.739D-04 0.151D-04-0.144D-03-0.519D-03-0.345D-02 Coeff: -0.322D-02 0.632D-02 0.351D-01 0.126D+00 0.328D+00 0.511D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=5.82D-07 DE= 2.96D-10 OVMax= 7.64D-07 SCF Done: E(RB3LYP) = -3496.07022320 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470045237909D+03 PE=-2.586998302697D+04 EE= 1.005470851731D+04 Leave Link 502 at Thu Oct 23 09:01:02 2014, MaxMem= 1048576000 cpu: 2473.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:01:03 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:01:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:02:19 2014, MaxMem= 1048576000 cpu: 605.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.73487636D+00 5.16271267D-01-2.15634921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054939 0.000099162 0.000142066 2 6 -0.000424060 0.000379741 -0.000669580 3 6 0.000971936 0.000475626 -0.000381635 4 6 -0.000830784 -0.000396775 0.000270064 5 6 0.000073774 -0.000353733 -0.000207253 6 1 -0.000018413 -0.000413767 -0.000102453 7 1 -0.000078340 0.000285798 0.000098946 8 1 -0.000110569 0.000223161 0.000107506 9 1 -0.000071650 -0.000042545 -0.000060084 10 8 0.000387926 0.000244121 -0.000471256 11 8 -0.001363810 0.000040905 0.001304124 12 8 0.000476370 -0.000452627 0.000597693 13 1 -0.000248586 -0.000543005 0.000364228 14 8 0.000898430 -0.000498580 0.000592775 15 1 -0.000363486 0.000624307 -0.000378062 16 6 0.000158929 0.000742556 -0.001293793 17 8 -0.001922581 -0.000567014 0.002023229 18 8 0.000409879 0.000379528 0.000217635 19 6 0.000109710 -0.000100190 -0.000585040 20 1 -0.000033659 -0.000123584 0.000097282 21 1 0.000187516 -0.000133770 0.000020602 22 1 0.000192411 -0.000234341 0.000436512 23 6 -0.000912222 0.000467363 -0.001521704 24 6 -0.000953397 0.000740730 -0.000549675 25 6 0.000009620 -0.000444264 0.000215140 26 6 -0.000184007 0.000105945 0.000721413 27 6 0.001529127 0.001823317 0.000746433 28 1 0.000082712 -0.000424954 -0.000008820 29 1 -0.000089024 -0.000435551 0.000097115 30 1 0.000107877 -0.000381897 -0.000169196 31 1 -0.000480487 -0.000010809 -0.000149595 32 1 -0.000420940 0.000406452 0.000188323 33 8 0.002057756 0.000193664 0.001558365 34 8 0.000133400 -0.000435478 -0.002143034 35 8 0.000188707 -0.000471262 0.000252409 36 1 -0.000128811 0.000130896 -0.000823256 37 8 0.000427612 -0.001008304 -0.000024375 38 1 -0.000178618 0.000172056 0.000114113 39 6 0.002119106 -0.000527439 -0.001136049 40 8 0.000461175 -0.000145993 0.002135550 41 8 -0.000996719 0.000920170 -0.000281476 42 6 -0.000817768 -0.000959975 0.000479161 43 6 -0.001019073 -0.002121877 -0.000017082 44 6 -0.001163481 -0.000879014 0.001091794 45 6 -0.000669545 -0.000926546 0.000086093 46 6 0.000033019 0.000248276 0.002111918 47 1 0.000172257 0.000430876 -0.000195823 48 1 0.000450074 -0.000278405 0.000099017 49 1 -0.000352290 0.000076855 -0.000333760 50 1 -0.000221915 0.000673587 -0.000642813 51 1 -0.000158303 0.000035975 -0.000338763 52 8 -0.000475289 0.000566666 -0.001856816 53 8 0.000745526 0.000711646 -0.002209750 54 8 0.002634876 0.000688309 -0.000206109 55 1 -0.000106191 0.001642618 -0.000406412 56 8 -0.000265133 0.000569622 0.000675637 57 1 0.000189515 0.000175550 -0.000137264 58 6 0.000374171 0.000278944 -0.001044860 59 8 0.000296828 -0.000268172 0.000848889 60 8 -0.001221415 -0.000843698 -0.000189674 61 6 -0.000583976 0.000335970 -0.000663921 62 1 -0.000031036 0.000088318 0.000015520 63 1 0.000249434 -0.000061889 0.000189134 64 1 0.000146295 0.000019749 0.000409983 65 6 -0.000946025 0.000335588 -0.001620919 66 6 -0.000208298 -0.000723768 -0.000120889 67 6 0.000324933 -0.000146788 0.000048938 68 6 0.000405226 0.000653428 0.000590341 69 6 0.000274679 -0.000435725 0.000436762 70 1 0.000204937 -0.000090161 0.000395524 71 1 -0.000092769 0.000274148 -0.000078083 72 1 -0.000712840 0.000450474 0.000992114 73 1 0.000406706 -0.000010638 -0.000237701 74 1 0.000073368 0.000241822 -0.000132126 75 8 0.000259787 -0.000081035 0.000901228 76 8 0.000342474 0.000122541 -0.000462564 77 1 -0.000198981 -0.000134288 0.000149905 78 8 -0.000061743 -0.000085978 0.000446185 79 1 -0.000200690 0.000180301 -0.000340657 80 8 0.000498494 -0.001314109 0.000651372 81 1 0.000400250 0.000862694 0.001066232 82 6 0.000064778 0.002487202 -0.000779268 83 8 0.000186768 -0.001058387 -0.000353733 84 8 -0.001352226 -0.001349107 0.001047178 85 6 -0.000246788 -0.000158590 0.000326443 86 1 -0.000043535 0.000011284 0.000006338 87 1 0.000026153 -0.000017520 0.000122790 88 1 0.000007164 -0.000031851 -0.000081283 89 6 -0.000355224 0.000188168 0.000161007 90 1 0.000107463 -0.000203505 0.000135198 91 1 -0.000054693 -0.000014174 0.000011762 92 1 0.000063980 0.000030034 -0.000011145 93 19 0.001501200 -0.000495061 -0.002380233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634876 RMS 0.000716366 Leave Link 716 at Thu Oct 23 09:02:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395418 RMS 0.000833856 Search for a local minimum. Step number 31 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83386D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -1.82D-03 DEPred=-1.62D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 1.1929D+00 2.0398D+00 Trust test= 1.12D+00 RLast= 6.80D-01 DXMaxT set to 1.19D+00 ITU= 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 ITU= 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00110 0.00241 0.00358 0.00480 0.00498 Eigenvalues --- 0.00520 0.00579 0.00657 0.00719 0.00821 Eigenvalues --- 0.00848 0.00974 0.01072 0.01103 0.01221 Eigenvalues --- 0.01321 0.01411 0.01437 0.01447 0.01476 Eigenvalues --- 0.01505 0.01517 0.01534 0.01574 0.01592 Eigenvalues --- 0.01595 0.01603 0.01653 0.01679 0.01698 Eigenvalues --- 0.01716 0.01761 0.01895 0.02004 0.02155 Eigenvalues --- 0.02231 0.02250 0.02358 0.02410 0.02549 Eigenvalues --- 0.02767 0.02804 0.02998 0.03024 0.03065 Eigenvalues --- 0.03307 0.03411 0.03642 0.03832 0.04062 Eigenvalues --- 0.04079 0.04213 0.04294 0.04358 0.04435 Eigenvalues --- 0.04477 0.04602 0.04650 0.04680 0.04719 Eigenvalues --- 0.04792 0.04805 0.04832 0.04867 0.04924 Eigenvalues --- 0.04954 0.05026 0.05112 0.05262 0.05325 Eigenvalues --- 0.05356 0.05457 0.05586 0.05658 0.05750 Eigenvalues --- 0.05767 0.05872 0.06005 0.06101 0.06135 Eigenvalues --- 0.06274 0.06420 0.06496 0.06620 0.06649 Eigenvalues --- 0.06664 0.06736 0.06853 0.06989 0.07051 Eigenvalues --- 0.07080 0.07138 0.07157 0.07238 0.07344 Eigenvalues --- 0.07390 0.07596 0.07715 0.07911 0.07948 Eigenvalues --- 0.07996 0.08373 0.08491 0.08983 0.09152 Eigenvalues --- 0.09218 0.09429 0.09806 0.10296 0.10358 Eigenvalues --- 0.10369 0.10595 0.10786 0.10792 0.10854 Eigenvalues --- 0.10958 0.11066 0.11484 0.11614 0.12150 Eigenvalues --- 0.12543 0.12768 0.13435 0.13842 0.14122 Eigenvalues --- 0.14686 0.14833 0.15048 0.15242 0.15474 Eigenvalues --- 0.15906 0.15917 0.15966 0.15987 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16009 0.16019 0.16023 0.16062 0.16075 Eigenvalues --- 0.16268 0.16284 0.16560 0.16869 0.17054 Eigenvalues --- 0.17132 0.17458 0.17714 0.18022 0.18511 Eigenvalues --- 0.18561 0.19149 0.19695 0.20025 0.20500 Eigenvalues --- 0.20672 0.20800 0.21246 0.22156 0.23727 Eigenvalues --- 0.23830 0.24456 0.24804 0.24824 0.24920 Eigenvalues --- 0.25002 0.25034 0.25208 0.25336 0.25420 Eigenvalues --- 0.25597 0.25723 0.25925 0.26415 0.26556 Eigenvalues --- 0.26645 0.26798 0.27056 0.27079 0.27416 Eigenvalues --- 0.27820 0.28231 0.28805 0.29006 0.29437 Eigenvalues --- 0.29679 0.30433 0.30650 0.31443 0.31467 Eigenvalues --- 0.31493 0.31527 0.31603 0.31628 0.31706 Eigenvalues --- 0.31746 0.31772 0.31809 0.31877 0.31916 Eigenvalues --- 0.31923 0.31946 0.32000 0.32040 0.32110 Eigenvalues --- 0.32626 0.33223 0.33699 0.33999 0.34031 Eigenvalues --- 0.34079 0.34163 0.34198 0.34223 0.34226 Eigenvalues --- 0.34238 0.34270 0.34375 0.34462 0.34523 Eigenvalues --- 0.35045 0.37696 0.38484 0.39582 0.39992 Eigenvalues --- 0.40223 0.40380 0.40940 0.41173 0.41291 Eigenvalues --- 0.41981 0.42270 0.42538 0.42612 0.43139 Eigenvalues --- 0.43384 0.43860 0.44079 0.44406 0.44540 Eigenvalues --- 0.44809 0.45107 0.45293 0.45624 0.45741 Eigenvalues --- 0.46471 0.48603 0.50100 0.52908 0.53927 Eigenvalues --- 0.54168 0.55353 0.55740 0.56422 0.56577 Eigenvalues --- 0.56985 0.57504 0.57707 0.57847 0.58011 Eigenvalues --- 0.58131 0.58874 0.62967 0.90121 0.94896 Eigenvalues --- 0.96987 0.97041 1.01092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-7.65099297D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.82D-05 SmlDif= 1.00D-05 RMS Error= 0.1901641248D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65380 -0.04075 0.38694 Iteration 1 RMS(Cart)= 0.06483219 RMS(Int)= 0.00055515 Iteration 2 RMS(Cart)= 0.00136400 RMS(Int)= 0.00002314 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002313 ITry= 1 IFail=0 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53227 -0.00001 0.00004 0.00029 0.00034 2.53260 R2 2.58991 0.00009 0.00030 -0.00031 -0.00005 2.58986 R3 2.86091 -0.00034 0.00028 -0.00070 -0.00038 2.86053 R4 2.89903 -0.00152 -0.00284 -0.00179 -0.00465 2.89438 R5 2.06278 0.00007 -0.00046 0.00074 0.00028 2.06306 R6 2.71290 -0.00047 -0.00064 -0.00269 -0.00337 2.70953 R7 2.65851 -0.00077 -0.00118 -0.00162 -0.00278 2.65573 R8 2.89718 0.00043 0.00122 -0.00059 0.00064 2.89782 R9 2.07310 0.00023 0.00009 0.00024 0.00032 2.07342 R10 2.69758 -0.00078 0.00058 -0.00070 -0.00012 2.69746 R11 2.84494 -0.00025 -0.00049 0.00054 0.00007 2.84501 R12 2.07511 0.00023 -0.00016 0.00087 0.00071 2.07582 R13 2.70561 -0.00045 -0.00052 -0.00026 -0.00079 2.70482 R14 2.04896 0.00025 0.00026 0.00025 0.00051 2.04947 R15 5.63723 0.00006 -0.02327 0.06435 0.04100 5.67824 R16 2.69963 -0.00007 0.00016 -0.00044 -0.00026 2.69937 R17 5.38713 -0.00036 -0.00442 0.01586 0.01146 5.39858 R18 1.83973 -0.00041 0.00049 -0.00080 -0.00030 1.83943 R19 1.83279 -0.00027 -0.00039 0.00004 -0.00035 1.83244 R20 2.55304 -0.00089 -0.00121 -0.00143 -0.00262 2.55042 R21 2.27881 -0.00004 -0.00005 -0.00004 -0.00009 2.27872 R22 2.71812 -0.00033 0.00002 -0.00141 -0.00131 2.71681 R23 8.21603 0.00128 -0.08384 0.19458 0.11078 8.32681 R24 2.06699 0.00004 0.00011 -0.00009 0.00002 2.06701 R25 2.06115 0.00000 -0.00013 0.00009 -0.00004 2.06111 R26 2.06710 -0.00010 0.00021 -0.00022 0.00001 2.06711 R27 7.41177 0.00006 -0.05052 0.11595 0.06538 7.47714 R28 2.91640 0.00068 0.00373 -0.00260 0.00114 2.91755 R29 2.06555 0.00031 0.00002 0.00074 0.00075 2.06630 R30 2.69636 -0.00053 -0.00537 0.00265 -0.00271 2.69365 R31 2.88874 -0.00053 -0.00210 0.00122 -0.00088 2.88786 R32 2.89144 0.00047 0.00157 0.00100 0.00256 2.89401 R33 2.07236 0.00051 0.00029 0.00050 0.00079 2.07315 R34 2.69924 -0.00159 0.00021 -0.00098 -0.00077 2.69847 R35 2.67542 -0.00261 -0.00150 -0.00043 -0.00193 2.67349 R36 2.94137 -0.00066 -0.00151 -0.00059 -0.00209 2.93929 R37 2.08023 0.00033 0.00024 0.00048 0.00072 2.08095 R38 2.66583 0.00058 0.00036 0.00038 0.00074 2.66657 R39 2.91864 0.00146 0.00229 0.00023 0.00252 2.92117 R40 2.07602 0.00037 0.00023 0.00051 0.00074 2.07676 R41 2.67450 0.00006 -0.00016 0.00019 0.00004 2.67453 R42 2.06971 0.00046 0.00038 0.00025 0.00063 2.07034 R43 5.56776 -0.00076 0.00164 0.00293 0.00454 5.57231 R44 2.72006 -0.00213 -0.00045 -0.00064 -0.00109 2.71897 R45 1.86084 -0.00044 0.00008 -0.00023 -0.00015 1.86069 R46 1.83371 -0.00015 -0.00006 -0.00031 -0.00037 1.83334 R47 2.51176 -0.00239 -0.00187 -0.00066 -0.00253 2.50923 R48 2.30857 0.00075 0.00046 -0.00018 0.00028 2.30885 R49 2.73942 -0.00011 0.00041 -0.00086 -0.00045 2.73898 R50 2.91656 -0.00224 -0.00202 -0.00132 -0.00332 2.91324 R51 2.06556 0.00048 0.00067 0.00048 0.00114 2.06670 R52 2.70636 -0.00056 -0.00254 0.00241 -0.00013 2.70624 R53 2.90384 0.00003 -0.00051 0.00015 -0.00035 2.90349 R54 2.93932 -0.00086 0.00034 -0.00121 -0.00089 2.93844 R55 2.06719 -0.00022 -0.00028 0.00035 0.00007 2.06726 R56 2.73502 -0.00014 0.00000 0.00054 0.00053 2.73554 R57 2.62945 0.00061 0.00056 -0.00047 0.00009 2.62955 R58 2.90009 0.00074 0.00160 -0.00182 -0.00023 2.89986 R59 2.07695 0.00042 0.00018 0.00069 0.00087 2.07782 R60 2.65877 0.00269 0.00174 0.00035 0.00209 2.66087 R61 2.94920 -0.00071 0.00062 -0.00393 -0.00329 2.94591 R62 2.06311 0.00039 0.00015 0.00053 0.00068 2.06379 R63 2.70388 -0.00046 -0.00086 0.00073 -0.00013 2.70375 R64 2.05013 0.00095 0.00072 0.00082 0.00153 2.05166 R65 2.70679 0.00124 0.00233 0.00052 0.00285 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-0.99180 D249 1.10905 0.00239 0.00716 -0.01592 -0.00873 1.10033 D250 -0.98575 -0.00064 0.00177 -0.01255 -0.01078 -0.99653 D251 -3.08707 -0.00041 0.00325 -0.01593 -0.01265 -3.09972 D252 -0.95931 0.00222 0.00125 -0.00834 -0.00707 -0.96639 D253 -3.05412 -0.00081 -0.00415 -0.00497 -0.00913 -3.06325 D254 1.12775 -0.00058 -0.00266 -0.00835 -0.01100 1.11675 D255 1.05024 0.00115 -0.00347 0.00861 0.00515 1.05539 D256 -1.03843 0.00012 -0.00086 0.00398 0.00313 -1.03531 D257 -3.05778 -0.00237 0.00352 -0.00645 -0.00294 -3.06072 D258 -2.34971 0.00086 -0.08686 0.12906 0.04220 -2.30752 D259 0.83933 -0.00085 -0.06426 0.11238 0.04809 0.88742 D260 -0.24087 0.00042 -0.08938 0.13317 0.04380 -0.19707 D261 2.94818 -0.00130 -0.06678 0.11649 0.04969 2.99787 D262 1.80219 0.00117 -0.09302 0.14141 0.04843 1.85062 D263 -1.29195 -0.00054 -0.07042 0.12473 0.05432 -1.23763 D264 2.96735 0.00003 0.00388 -0.00545 -0.00157 2.96578 D265 0.90897 -0.00010 0.00273 -0.00502 -0.00229 0.90669 D266 -1.11085 0.00006 0.00310 -0.00566 -0.00256 -1.11341 D267 0.94213 0.00030 0.00292 -0.00614 -0.00321 0.93892 D268 -1.11625 0.00018 0.00178 -0.00571 -0.00393 -1.12017 D269 -3.13607 0.00034 0.00214 -0.00635 -0.00420 -3.14027 D270 -1.20598 0.00018 0.00345 -0.00565 -0.00219 -1.20817 D271 3.01883 0.00005 0.00231 -0.00522 -0.00291 3.01592 D272 0.99901 0.00021 0.00267 -0.00586 -0.00319 0.99582 D273 -1.02729 -0.00041 0.00177 -0.00078 0.00101 -1.02629 D274 -3.11635 -0.00017 0.00082 -0.00162 -0.00080 -3.11715 D275 1.05545 0.00005 0.00216 -0.00115 0.00102 1.05647 D276 -2.92688 0.00006 -0.00099 0.00437 0.00338 -2.92351 D277 -0.82526 0.00016 -0.00077 0.00440 0.00363 -0.82163 D278 1.21638 -0.00014 -0.00174 0.00381 0.00207 1.21845 D279 -0.89932 0.00103 -0.00396 0.00171 -0.00225 -0.90156 D280 1.16151 0.00071 -0.00604 0.00209 -0.00395 1.15757 D281 -3.06595 -0.00042 -0.01124 -0.00021 -0.01144 -3.07739 D282 1.15033 0.00078 -0.00424 0.00197 -0.00226 1.14807 D283 -3.07202 0.00046 -0.00632 0.00235 -0.00396 -3.07598 D284 -1.01629 -0.00067 -0.01152 0.00006 -0.01145 -1.02775 D285 -3.08061 0.00067 -0.00288 0.00138 -0.00150 -3.08211 D286 -1.01978 0.00035 -0.00496 0.00176 -0.00320 -1.02298 D287 1.03594 -0.00078 -0.01016 -0.00053 -0.01069 1.02525 D288 -0.92883 -0.00020 -0.00589 0.01185 0.00595 -0.92288 D289 1.24899 0.00031 -0.00768 0.01167 0.00399 1.25298 D290 -2.96158 0.00028 -0.00527 0.01081 0.00555 -2.95604 D291 -1.15381 0.00217 0.00078 0.02217 0.02297 -1.13084 D292 0.92244 -0.00087 0.00172 0.00890 0.01062 0.93306 D293 3.03226 -0.00073 -0.00303 0.01404 0.01100 3.04326 D294 3.05525 0.00232 0.00385 0.02355 0.02742 3.08268 D295 -1.15168 -0.00071 0.00480 0.01028 0.01507 -1.13661 D296 0.95814 -0.00057 0.00004 0.01542 0.01546 0.97359 D297 1.03162 0.00252 0.00534 0.02548 0.03083 1.06246 D298 3.10787 -0.00052 0.00629 0.01221 0.01848 3.12636 D299 -1.06549 -0.00038 0.00153 0.01734 0.01887 -1.04663 D300 1.13687 -0.00061 0.01298 -0.00236 0.01062 1.14748 D301 -1.02244 -0.00053 0.00913 -0.00341 0.00572 -1.01672 D302 -3.06245 -0.00096 0.00875 -0.00401 0.00473 -3.05772 D303 -3.07238 -0.00104 0.01320 -0.01900 -0.00574 -3.07812 D304 0.02342 0.00051 -0.00829 -0.00316 -0.01151 0.01191 D305 1.04152 0.00003 0.00184 -0.00298 -0.00113 1.04039 D306 3.12933 0.00000 0.00152 -0.00277 -0.00125 3.12808 D307 -1.06628 -0.00002 0.00137 -0.00274 -0.00137 -1.06765 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.309101 0.001800 NO RMS Displacement 0.065245 0.001200 NO Predicted change in Energy=-9.210193D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:02:19 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.961593 0.905732 1.564093 2 6 0 -5.347837 -0.243574 -0.451981 3 6 0 -6.131134 0.853122 -1.179737 4 6 0 -7.436212 1.106814 -0.415597 5 6 0 -7.125002 1.318258 1.042147 6 1 0 -6.385706 0.507032 -2.189332 7 1 0 -7.899304 2.015919 -0.822691 8 1 0 -7.828252 1.863842 1.661819 9 1 0 -5.900561 -1.183545 -0.398996 10 8 0 -5.015219 0.196593 0.871445 11 8 0 -4.065768 -0.401612 -1.005459 12 8 0 -5.369986 2.060157 -1.215558 13 1 0 -4.737765 2.002698 -1.953441 14 8 0 -8.268208 -0.027335 -0.680542 15 1 0 -8.803997 -0.209107 0.106971 16 6 0 -5.451969 1.112427 2.974385 17 8 0 -5.353901 2.366952 3.462282 18 8 0 -5.039137 0.182721 3.621908 19 6 0 -5.864605 3.543712 2.813191 20 1 0 -6.935831 3.650823 3.006676 21 1 0 -5.334803 4.376692 3.276938 22 1 0 -5.688575 3.533813 1.733628 23 6 0 -2.472766 -0.750252 -2.639437 24 6 0 -1.488848 -1.428423 -0.524493 25 6 0 -1.936929 -2.819813 -0.981188 26 6 0 -3.408358 -2.751260 -1.480662 27 6 0 -3.758349 -1.349096 -2.029285 28 1 0 -2.028270 -1.446365 -3.355998 29 1 0 -1.909160 -3.478023 -0.098798 30 1 0 -3.479980 -3.460665 -2.316938 31 1 0 -4.567348 -1.413894 -2.765229 32 1 0 -2.140409 -1.120641 0.302722 33 8 0 -1.571048 -0.463050 -1.573490 34 8 0 -0.180323 -1.423036 0.013326 35 8 0 -1.132528 -3.314393 -2.029758 36 1 0 -0.234529 -3.490226 -1.666186 37 8 0 -4.351114 -3.033802 -0.463577 38 1 0 -4.303748 -3.978034 -0.245876 39 6 0 -2.786807 0.577334 -3.328101 40 8 0 -2.982407 0.391040 -4.628165 41 8 0 -2.887754 1.654120 -2.759674 42 6 0 1.734836 -0.083809 0.345594 43 6 0 3.670647 -1.478508 0.269745 44 6 0 3.279147 -1.664406 -1.223592 45 6 0 1.783643 -1.972217 -1.376986 46 6 0 0.922764 -0.854106 -0.714488 47 1 0 2.367222 0.657224 -0.151427 48 1 0 3.850601 -2.519053 -1.613459 49 1 0 1.567226 -2.013692 -2.446634 50 1 0 0.562387 -0.156200 -1.464011 51 1 0 3.947973 -2.428214 0.736503 52 8 0 2.552698 -1.014521 1.063733 53 8 0 4.713309 -0.558585 0.323197 54 8 0 3.512652 -0.495560 -1.973217 55 1 0 4.465284 -0.279775 -1.881100 56 8 0 1.455604 -3.268363 -0.867592 57 1 0 1.279096 -3.172282 0.083612 58 6 0 0.721607 0.702511 1.191628 59 8 0 0.452439 0.507175 2.472184 60 8 0 0.090819 1.569935 0.598116 61 6 0 0.965343 -0.546729 3.326931 62 1 0 0.292501 -0.543754 4.184353 63 1 0 0.929818 -1.508491 2.818671 64 1 0 1.978105 -0.310097 3.654714 65 6 0 7.056760 -0.099861 0.468916 66 6 0 6.718760 1.869553 1.768985 67 6 0 5.542972 1.246386 2.539930 68 6 0 5.668852 -0.292460 2.559844 69 6 0 5.872961 -0.821725 1.124432 70 1 0 7.963853 -0.346474 1.029869 71 1 0 4.623485 1.510365 2.007099 72 1 0 6.550743 -0.568378 3.149054 73 1 0 6.062160 -1.904173 1.157408 74 1 0 6.545550 2.936761 1.597302 75 8 0 6.852269 1.316781 0.467428 76 8 0 7.865041 1.657637 2.565256 77 1 0 8.590734 2.201505 2.219125 78 8 0 5.430251 1.811658 3.825938 79 1 0 6.304630 1.730687 4.244197 80 8 0 4.570879 -0.925173 3.184508 81 1 0 3.784803 -0.757458 2.633474 82 6 0 7.291383 -0.464882 -1.003223 83 8 0 8.584696 -0.736059 -1.208512 84 8 0 6.457563 -0.459681 -1.888075 85 6 0 8.965633 -1.017666 -2.574209 86 1 0 8.731686 -0.162561 -3.212027 87 1 0 10.039359 -1.196808 -2.541515 88 1 0 8.434854 -1.899724 -2.939428 89 6 0 -3.323892 1.557893 -5.417224 90 1 0 -3.374739 1.201262 -6.444281 91 1 0 -4.289797 1.957836 -5.099709 92 1 0 -2.551659 2.321000 -5.305209 93 19 0 -2.550825 1.742948 0.120223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940905 0.0251053 0.0225247 Leave Link 202 at Thu Oct 23 09:02:19 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8844.7190988172 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:02:19 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 779 785 792 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:02:22 2014, MaxMem= 1048576000 cpu: 23.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:02:22 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.002543 0.000902 0.008740 Rot= 1.000000 -0.000678 0.000088 -0.000221 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84677612249 Leave Link 401 at Thu Oct 23 09:02:41 2014, MaxMem= 1048576000 cpu: 147.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05631697460 DIIS: error= 1.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05631697460 IErMin= 1 ErrMin= 1.92D-03 ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 7.93D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.886 Goal= None Shift= 0.000 GapD= 0.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.66D-04 MaxDP=1.10D-02 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -3496.07068348445 Delta-E= -0.014366509857 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07068348445 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 7.93D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.502D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=2.86D-03 DE=-1.44D-02 OVMax= 3.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 1.00D+00 1.07D+00 E= -3496.07064922640 Delta-E= 0.000034258048 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07068348445 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.471D-01 0.646D+00 0.401D+00 Coeff-En: 0.000D+00 0.546D+00 0.454D+00 Coeff: -0.182D-01 0.585D+00 0.434D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=2.28D-03 DE= 3.43D-05 OVMax= 3.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.09D+00 3.91D-01 E= -3496.07088395802 Delta-E= -0.000234731617 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07088395802 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.196D-01 0.227D+00 0.270D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.792D-01 0.921D+00 Coeff: -0.195D-01 0.227D+00 0.270D+00 0.523D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=9.32D-04 DE=-2.35D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 1.09D+00 4.92D-01 6.60D-01 E= -3496.07090745195 Delta-E= -0.000023493925 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07090745195 IErMin= 5 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-02 0.562D-01 0.120D+00 0.350D+00 0.480D+00 Coeff: -0.594D-02 0.562D-01 0.120D+00 0.350D+00 0.480D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=3.17D-04 DE=-2.35D-05 OVMax= 3.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.09D+00 5.02D-01 7.36D-01 6.30D-01 E= -3496.07091065218 Delta-E= -0.000003200235 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07091065218 IErMin= 6 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.106D-02 0.258D-01 0.103D+00 0.214D+00 0.657D+00 Coeff: -0.635D-03 0.106D-02 0.258D-01 0.103D+00 0.214D+00 0.657D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=5.87D-05 DE=-3.20D-06 OVMax= 7.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.09D+00 5.05D-01 7.54D-01 6.59D-01 CP: 7.47D-01 E= -3496.07091074322 Delta-E= -0.000000091035 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07091074322 IErMin= 7 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.694D-02-0.220D-03 0.161D-01 0.660D-01 0.399D+00 Coeff-Com: 0.526D+00 Coeff: 0.381D-03-0.694D-02-0.220D-03 0.161D-01 0.660D-01 0.399D+00 Coeff: 0.526D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=2.97D-05 DE=-9.10D-08 OVMax= 6.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.09D+00 5.05D-01 7.55D-01 6.74D-01 CP: 8.20D-01 6.13D-01 E= -3496.07091077443 Delta-E= -0.000000031217 Rises=F Damp=F DIIS: error= 9.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07091077443 IErMin= 8 ErrMin= 9.32D-07 ErrMax= 9.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.414D-02-0.257D-02-0.472D-03 0.174D-01 0.165D+00 Coeff-Com: 0.301D+00 0.524D+00 Coeff: 0.279D-03-0.414D-02-0.257D-02-0.472D-03 0.174D-01 0.165D+00 Coeff: 0.301D+00 0.524D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=1.03D-05 DE=-3.12D-08 OVMax= 2.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.09D+00 5.05D-01 7.56D-01 6.77D-01 CP: 8.40D-01 6.77D-01 7.28D-01 E= -3496.07091077773 Delta-E= -0.000000003294 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07091077773 IErMin= 9 ErrMin= 4.25D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.935D-03-0.132D-02-0.317D-02-0.262D-02 0.185D-01 Coeff-Com: 0.724D-01 0.292D+00 0.625D+00 Coeff: 0.782D-04-0.935D-03-0.132D-02-0.317D-02-0.262D-02 0.185D-01 Coeff: 0.724D-01 0.292D+00 0.625D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=3.83D-06 DE=-3.29D-09 OVMax= 7.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.09D+00 5.05D-01 7.57D-01 6.78D-01 CP: 8.43D-01 6.94D-01 8.17D-01 7.60D-01 E= -3496.07091077842 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07091077842 IErMin=10 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.200D-04-0.467D-03-0.190D-02-0.396D-02-0.108D-01 Coeff-Com: 0.376D-02 0.108D+00 0.378D+00 0.528D+00 Coeff: 0.119D-04-0.200D-04-0.467D-03-0.190D-02-0.396D-02-0.108D-01 Coeff: 0.376D-02 0.108D+00 0.378D+00 0.528D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.51D-06 DE=-6.97D-10 OVMax= 2.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.09D+00 5.05D-01 7.57D-01 6.78D-01 CP: 8.44D-01 6.98D-01 8.39D-01 8.32D-01 6.72D-01 E= -3496.07091077875 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07091077875 IErMin=11 ErrMin= 6.19D-08 ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-12 BMatP= 9.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-05 0.131D-03-0.643D-04-0.584D-03-0.178D-02-0.860D-02 Coeff-Com: -0.851D-02 0.166D-01 0.117D+00 0.286D+00 0.599D+00 Coeff: -0.516D-05 0.131D-03-0.643D-04-0.584D-03-0.178D-02-0.860D-02 Coeff: -0.851D-02 0.166D-01 0.117D+00 0.286D+00 0.599D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=6.61D-07 DE=-3.22D-10 OVMax= 8.44D-07 SCF Done: E(RB3LYP) = -3496.07091078 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470055651869D+03 PE=-2.586121872968D+04 EE= 1.005037306821D+04 Leave Link 502 at Thu Oct 23 09:07:24 2014, MaxMem= 1048576000 cpu: 2255.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:07:24 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:07:24 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:08:39 2014, MaxMem= 1048576000 cpu: 594.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.69624529D+00 5.30461525D-01-2.20607709D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081362 -0.000182690 0.000333561 2 6 -0.000416209 0.000193874 -0.000272356 3 6 0.000503185 0.000480827 0.000047059 4 6 -0.000554526 0.000008521 -0.000064586 5 6 0.000263699 -0.000132634 -0.000126474 6 1 -0.000223386 0.000074792 -0.000143734 7 1 -0.000091147 0.000231500 0.000158958 8 1 -0.000060260 -0.000026478 -0.000034580 9 1 0.000045216 -0.000127097 0.000107421 10 8 -0.000162271 0.000169017 0.000656271 11 8 0.000338583 -0.000725960 0.000361048 12 8 -0.000692529 -0.000158055 0.000092549 13 1 -0.000123414 -0.000081859 -0.000152313 14 8 0.000966031 -0.000413652 0.000280362 15 1 -0.000448455 0.000446475 -0.000236459 16 6 0.000813470 0.000403401 -0.001373659 17 8 -0.002191348 0.000194627 0.001850159 18 8 0.000210476 -0.000431887 0.000107113 19 6 0.000155436 0.000306832 -0.000293843 20 1 -0.000004432 0.000042929 0.000087899 21 1 0.000085046 0.000059756 -0.000087591 22 1 0.000245822 -0.000181850 0.000551485 23 6 -0.001565827 0.000582266 -0.000184286 24 6 0.000655019 0.000288256 -0.000688008 25 6 -0.000054291 -0.000349910 0.000232049 26 6 -0.000171648 -0.000386163 0.000118393 27 6 0.000301099 0.001234123 0.000347911 28 1 -0.000040480 -0.000130655 0.000168752 29 1 0.000139086 0.000085266 0.000051906 30 1 0.000003111 -0.000061066 -0.000106866 31 1 -0.000300941 -0.000122819 -0.000132460 32 1 -0.000157078 0.000067200 0.000010959 33 8 0.001060463 -0.000002590 0.001467958 34 8 0.000137769 -0.000554690 -0.001221990 35 8 -0.000024007 -0.000067860 0.000107653 36 1 -0.000330297 0.000312180 -0.000096185 37 8 0.000173897 -0.000014368 -0.000207925 38 1 -0.000018583 0.000036057 -0.000065370 39 6 0.001873754 -0.001381550 -0.001719727 40 8 0.000070615 0.000342652 0.001066836 41 8 -0.000696173 0.000561824 0.000552852 42 6 0.000056020 -0.000966566 0.001012177 43 6 -0.001335585 -0.001089653 0.000782289 44 6 -0.000152707 -0.000466971 0.000878590 45 6 -0.000144033 -0.000451122 -0.000003846 46 6 -0.000063522 0.000571160 0.001061657 47 1 -0.000172314 0.000190056 0.000029784 48 1 0.000433320 0.000158260 -0.000002943 49 1 -0.000297352 -0.000031496 -0.000094718 50 1 0.000192593 0.000102292 -0.000050684 51 1 -0.000020142 -0.000122725 -0.000243863 52 8 0.000625919 0.000132371 0.000264668 53 8 0.000504036 0.001175585 -0.000108082 54 8 0.001143457 0.000561125 -0.000389855 55 1 0.000013879 -0.000275857 -0.000153433 56 8 0.000579473 0.000178242 0.000155404 57 1 -0.000131509 -0.000012337 -0.000092499 58 6 0.000812068 0.000911316 -0.002195633 59 8 0.000117244 -0.000746908 0.002278200 60 8 -0.001020236 -0.000465717 0.000124500 61 6 -0.000546246 0.000668671 -0.001039582 62 1 0.000086876 -0.000043629 0.000102497 63 1 0.000360823 -0.000059438 -0.000014374 64 1 0.000228202 0.000027174 -0.000048711 65 6 -0.000473000 0.000378715 -0.001099605 66 6 0.000026501 -0.000722981 -0.000294891 67 6 -0.000229309 -0.000138865 -0.000176559 68 6 0.000259132 0.000307634 -0.000484254 69 6 -0.000189163 -0.000462182 -0.000000765 70 1 0.000255590 -0.000108587 0.000176669 71 1 0.000012061 0.000126954 0.000015597 72 1 -0.000358805 0.000175574 0.000504464 73 1 -0.000097767 0.000090003 0.000022463 74 1 -0.000045528 0.000053878 -0.000129831 75 8 0.000389994 -0.000356069 0.000448465 76 8 0.000236255 0.000037374 -0.000072447 77 1 -0.000035800 -0.000024295 0.000079755 78 8 -0.000088917 -0.000072640 0.000112085 79 1 0.000025986 0.000169063 -0.000077372 80 8 -0.001315357 -0.001323724 -0.001002593 81 1 0.000322254 0.000950590 0.000380073 82 6 0.001175457 0.004062624 -0.000730779 83 8 -0.000291995 -0.001488760 0.000112070 84 8 -0.001242882 -0.001402780 0.000575580 85 6 -0.000178675 -0.000075924 0.000422327 86 1 -0.000037872 0.000004346 0.000000139 87 1 0.000026487 -0.000046705 0.000012015 88 1 0.000022159 -0.000014482 -0.000077062 89 6 -0.000311935 0.000115239 -0.000289695 90 1 0.000005682 -0.000012433 -0.000009696 91 1 0.000044003 -0.000024504 0.000048433 92 1 0.000011887 -0.000004286 0.000027977 93 19 0.001180178 -0.000725154 -0.002294850 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062624 RMS 0.000626919 Leave Link 716 at Thu Oct 23 09:08:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039713 RMS 0.000418340 Search for a local minimum. Step number 32 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41834D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -6.88D-04 DEPred=-9.21D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.0063D+00 8.5937D-01 Trust test= 7.47D-01 RLast= 2.86D-01 DXMaxT set to 1.19D+00 ITU= 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 ITU= 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00093 0.00231 0.00355 0.00480 0.00498 Eigenvalues --- 0.00522 0.00579 0.00631 0.00817 0.00831 Eigenvalues --- 0.00847 0.00969 0.01015 0.01104 0.01230 Eigenvalues --- 0.01321 0.01412 0.01434 0.01457 0.01474 Eigenvalues --- 0.01505 0.01519 0.01543 0.01571 0.01592 Eigenvalues --- 0.01595 0.01618 0.01652 0.01687 0.01700 Eigenvalues --- 0.01716 0.01766 0.01904 0.02002 0.02154 Eigenvalues --- 0.02192 0.02250 0.02357 0.02389 0.02546 Eigenvalues --- 0.02737 0.02774 0.03000 0.03044 0.03057 Eigenvalues --- 0.03306 0.03426 0.03650 0.03832 0.04066 Eigenvalues --- 0.04104 0.04187 0.04288 0.04360 0.04435 Eigenvalues --- 0.04485 0.04601 0.04629 0.04682 0.04727 Eigenvalues --- 0.04796 0.04829 0.04841 0.04910 0.04941 Eigenvalues --- 0.04960 0.05027 0.05106 0.05251 0.05326 Eigenvalues --- 0.05362 0.05469 0.05586 0.05668 0.05758 Eigenvalues --- 0.05800 0.05859 0.06029 0.06096 0.06150 Eigenvalues --- 0.06302 0.06449 0.06526 0.06598 0.06647 Eigenvalues --- 0.06696 0.06771 0.06940 0.07028 0.07065 Eigenvalues --- 0.07095 0.07137 0.07167 0.07251 0.07356 Eigenvalues --- 0.07449 0.07658 0.07715 0.07917 0.07944 Eigenvalues --- 0.07949 0.08336 0.08483 0.08963 0.09129 Eigenvalues --- 0.09209 0.09425 0.09830 0.10287 0.10358 Eigenvalues --- 0.10369 0.10582 0.10793 0.10799 0.10844 Eigenvalues --- 0.10967 0.11086 0.11611 0.11667 0.12293 Eigenvalues --- 0.12581 0.12763 0.13491 0.13906 0.14131 Eigenvalues --- 0.14748 0.14797 0.15026 0.15251 0.15534 Eigenvalues --- 0.15905 0.15933 0.15968 0.15986 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16011 0.16022 0.16033 0.16061 0.16149 Eigenvalues --- 0.16256 0.16284 0.16562 0.16819 0.17035 Eigenvalues --- 0.17354 0.17473 0.17717 0.18283 0.18470 Eigenvalues --- 0.18969 0.19294 0.19702 0.20032 0.20581 Eigenvalues --- 0.20702 0.20766 0.21305 0.22158 0.23614 Eigenvalues --- 0.23739 0.24441 0.24764 0.24894 0.24933 Eigenvalues --- 0.25013 0.25030 0.25230 0.25330 0.25506 Eigenvalues --- 0.25613 0.25920 0.26177 0.26473 0.26577 Eigenvalues --- 0.26716 0.26859 0.27037 0.27071 0.27629 Eigenvalues --- 0.28179 0.28778 0.28973 0.29167 0.29679 Eigenvalues --- 0.30448 0.30516 0.31406 0.31444 0.31474 Eigenvalues --- 0.31523 0.31602 0.31619 0.31704 0.31739 Eigenvalues --- 0.31771 0.31803 0.31875 0.31911 0.31922 Eigenvalues --- 0.31945 0.31993 0.32036 0.32109 0.32623 Eigenvalues --- 0.32911 0.33501 0.33754 0.34005 0.34060 Eigenvalues --- 0.34099 0.34163 0.34199 0.34226 0.34228 Eigenvalues --- 0.34238 0.34270 0.34375 0.34462 0.34518 Eigenvalues --- 0.35128 0.38370 0.38531 0.39877 0.39958 Eigenvalues --- 0.40284 0.40463 0.41104 0.41236 0.41852 Eigenvalues --- 0.42143 0.42254 0.42571 0.43040 0.43297 Eigenvalues --- 0.43520 0.43855 0.44132 0.44524 0.44551 Eigenvalues --- 0.45046 0.45121 0.45445 0.45624 0.46093 Eigenvalues --- 0.46704 0.48650 0.51550 0.53202 0.53939 Eigenvalues --- 0.54294 0.55307 0.55738 0.56406 0.56577 Eigenvalues --- 0.57004 0.57516 0.57707 0.57870 0.58029 Eigenvalues --- 0.58131 0.59827 0.68370 0.89290 0.94958 Eigenvalues --- 0.96960 0.97036 1.01097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-2.61741317D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 1.82D-05 SmlDif= 1.00D-05 RMS Error= 0.1598918235D-02 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19278 0.02112 -0.03930 -0.17460 Iteration 1 RMS(Cart)= 0.12969565 RMS(Int)= 0.00649389 Iteration 2 RMS(Cart)= 0.01348478 RMS(Int)= 0.00024828 Iteration 3 RMS(Cart)= 0.00012347 RMS(Int)= 0.00024175 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024175 ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 1.19D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53260 0.00003 0.00006 -0.00002 0.00005 2.53265 R2 2.58986 -0.00016 -0.00018 -0.00056 -0.00012 2.58975 R3 2.86053 -0.00045 -0.00024 -0.00087 -0.00123 2.85930 R4 2.89438 0.00060 0.00027 -0.00050 -0.00025 2.89413 R5 2.06306 0.00009 0.00026 -0.00014 0.00012 2.06318 R6 2.70953 0.00039 -0.00055 -0.00119 -0.00173 2.70780 R7 2.65573 0.00059 -0.00016 0.00051 0.00043 2.65616 R8 2.89782 -0.00013 -0.00051 -0.00041 -0.00093 2.89689 R9 2.07342 0.00016 0.00001 0.00038 0.00039 2.07381 R10 2.69746 -0.00064 -0.00024 -0.00178 -0.00202 2.69543 R11 2.84501 -0.00020 0.00025 -0.00016 0.00006 2.84508 R12 2.07582 0.00017 0.00025 0.00132 0.00157 2.07739 R13 2.70482 -0.00033 0.00010 0.00007 0.00017 2.70499 R14 2.04947 0.00001 -0.00002 0.00026 0.00024 2.04971 R15 5.67824 0.00018 0.02241 0.02684 0.04991 5.72814 R16 2.69937 -0.00006 -0.00004 -0.00065 -0.00076 2.69861 R17 5.39858 -0.00014 0.00582 -0.01689 -0.01094 5.38764 R18 1.83943 0.00004 -0.00028 0.00000 -0.00028 1.83915 R19 1.83244 -0.00003 0.00012 0.00017 0.00028 1.83272 R20 2.55042 0.00033 -0.00008 -0.00045 -0.00053 2.54990 R21 2.27872 0.00046 0.00001 0.00078 0.00079 2.27952 R22 2.71681 0.00001 -0.00035 -0.00110 -0.00234 2.71447 R23 8.32681 0.00128 0.07084 0.27877 0.34894 8.67575 R24 2.06701 0.00003 -0.00005 0.00010 0.00005 2.06706 R25 2.06111 0.00005 0.00005 0.00011 0.00016 2.06127 R26 2.06711 -0.00007 -0.00012 -0.00017 -0.00054 2.06657 R27 7.47714 0.00028 0.04212 0.17912 0.22169 7.69884 R28 2.91755 0.00008 -0.00163 0.00323 0.00144 2.91898 R29 2.06630 -0.00004 0.00014 -0.00020 -0.00005 2.06625 R30 2.69365 0.00040 0.00177 -0.00202 -0.00032 2.69334 R31 2.88786 -0.00040 0.00084 -0.00420 -0.00336 2.88450 R32 2.89401 0.00003 -0.00018 0.00012 -0.00007 2.89393 R33 2.07315 0.00012 0.00004 0.00077 0.00081 2.07395 R34 2.69847 -0.00054 -0.00018 -0.00112 -0.00132 2.69716 R35 2.67349 -0.00048 0.00039 -0.00329 -0.00290 2.67058 R36 2.93929 0.00025 0.00021 -0.00191 -0.00174 2.93755 R37 2.08095 -0.00001 0.00005 -0.00011 -0.00007 2.08088 R38 2.66657 -0.00029 0.00000 0.00095 0.00095 2.66752 R39 2.92117 0.00047 -0.00045 0.00366 0.00320 2.92437 R40 2.07676 0.00012 0.00004 0.00027 0.00031 2.07707 R41 2.67453 -0.00031 0.00009 0.00001 0.00010 2.67463 R42 2.07034 0.00032 -0.00007 0.00092 0.00085 2.07119 R43 5.57231 -0.00055 0.00013 -0.04615 -0.04594 5.52636 R44 2.71897 -0.00091 0.00006 -0.00391 -0.00385 2.71511 R45 1.86069 -0.00039 0.00000 0.00002 0.00002 1.86071 R46 1.83334 -0.00005 -0.00005 0.00010 0.00005 1.83339 R47 2.50923 -0.00086 0.00039 -0.00364 -0.00325 2.50598 R48 2.30885 0.00081 -0.00020 0.00133 0.00112 2.30997 R49 2.73898 0.00024 -0.00034 -0.00030 -0.00064 2.73833 R50 2.91324 -0.00051 0.00002 -0.00306 -0.00306 2.91018 R51 2.06670 0.00002 -0.00007 0.00117 0.00110 2.06780 R52 2.70624 -0.00073 0.00133 -0.00001 0.00140 2.70764 R53 2.90349 -0.00031 0.00021 0.00125 0.00145 2.90494 R54 2.93844 -0.00080 -0.00041 -0.00078 -0.00119 2.93725 R55 2.06726 0.00000 0.00018 -0.00033 -0.00015 2.06711 R56 2.73554 -0.00113 0.00032 0.00281 0.00319 2.73874 R57 2.62955 -0.00018 -0.00039 -0.00143 -0.00182 2.62772 R58 2.89986 0.00032 -0.00080 -0.00082 -0.00165 2.89821 R59 2.07782 0.00010 0.00012 0.00073 0.00085 2.07867 R60 2.66087 0.00072 -0.00051 0.00237 0.00186 2.66273 R61 2.94591 0.00056 -0.00109 -0.00478 -0.00596 2.93995 R62 2.06379 0.00015 0.00006 0.00032 0.00039 2.06417 R63 2.70375 -0.00023 0.00048 0.00136 0.00184 2.70559 R64 2.05166 0.00004 -0.00005 0.00025 0.00019 2.05185 R65 2.70964 -0.00221 -0.00044 -0.00070 -0.00115 2.70849 R66 1.85401 -0.00006 0.00012 0.00142 0.00155 1.85556 R67 1.83719 -0.00007 -0.00006 0.00009 0.00002 1.83722 R68 2.50018 0.00121 -0.00091 -0.00086 -0.00177 2.49841 R69 2.31642 0.00013 0.00015 0.00102 0.00117 2.31759 R70 2.74133 -0.00097 0.00001 -0.00211 -0.00210 2.73923 R71 2.05963 0.00003 -0.00001 0.00013 0.00012 2.05974 R72 2.05675 0.00005 0.00015 -0.00015 -0.00001 2.05674 R73 2.06069 0.00020 -0.00027 0.00108 0.00081 2.06150 R74 2.89823 -0.00028 0.00061 0.00404 0.00464 2.90287 R75 2.06863 0.00033 -0.00058 -0.00056 -0.00114 2.06749 R76 2.70481 -0.00093 0.00001 -0.00138 -0.00137 2.70344 R77 2.90027 -0.00064 -0.00068 -0.00153 -0.00221 2.89807 R78 2.90623 0.00056 0.00033 0.00002 0.00036 2.90659 R79 2.06872 0.00008 -0.00003 0.00023 0.00020 2.06892 R80 2.68410 -0.00018 0.00035 -0.00051 -0.00016 2.68394 R81 2.66774 0.00017 -0.00011 0.00019 0.00009 2.66782 R82 2.91795 -0.00001 0.00016 0.00040 0.00056 2.91852 R83 2.06927 0.00001 0.00000 -0.00013 -0.00013 2.06914 R84 2.66314 0.00008 -0.00015 0.00031 0.00016 2.66330 R85 2.91667 -0.00091 -0.00061 0.00132 0.00071 2.91738 R86 2.07098 -0.00006 0.00015 -0.00075 -0.00059 2.07038 R87 2.66985 0.00066 -0.00028 0.00031 0.00003 2.66988 R88 2.07748 -0.00011 0.00010 -0.00029 -0.00019 2.07729 R89 1.83433 -0.00007 -0.00005 -0.00010 -0.00015 1.83418 R90 1.83803 -0.00002 0.00001 0.00004 0.00005 1.83808 R91 1.84157 -0.00031 -0.00026 -0.00016 -0.00043 1.84114 R92 2.52711 -0.00019 0.00074 0.00022 0.00096 2.52807 R93 2.29759 0.00043 -0.00023 -0.00045 -0.00068 2.29691 R94 2.73165 -0.00036 0.00004 -0.00046 -0.00042 2.73122 R95 2.06383 0.00001 -0.00002 -0.00006 -0.00007 2.06375 R96 2.05802 0.00003 0.00000 0.00009 0.00009 2.05811 R97 2.06416 0.00002 0.00005 0.00016 0.00021 2.06437 R98 2.05678 0.00001 0.00005 -0.00014 -0.00009 2.05669 R99 2.06469 -0.00003 0.00006 0.00021 0.00026 2.06495 R100 2.06251 0.00001 -0.00001 0.00002 0.00000 2.06251 A1 2.16746 0.00014 -0.00015 -0.00146 -0.00184 2.16562 A2 2.23074 -0.00012 -0.00113 -0.00342 -0.00488 2.22586 A3 1.88498 -0.00003 0.00128 0.00483 0.00664 1.89162 A4 1.96128 -0.00015 -0.00147 -0.00006 -0.00151 1.95977 A5 1.91494 -0.00004 0.00033 -0.00204 -0.00175 1.91319 A6 1.93900 0.00038 0.00027 -0.00050 -0.00017 1.93883 A7 1.91449 0.00006 -0.00002 0.00169 0.00165 1.91615 A8 1.96510 -0.00011 0.00014 0.00036 0.00040 1.96550 A9 1.75830 -0.00014 0.00104 0.00057 0.00169 1.75999 A10 1.89329 -0.00006 -0.00083 -0.00083 -0.00174 1.89154 A11 1.90711 0.00005 0.00017 -0.00099 -0.00077 1.90633 A12 1.92271 0.00044 0.00003 0.00023 0.00025 1.92296 A13 1.88940 -0.00006 0.00006 -0.00283 -0.00279 1.88661 A14 1.90332 -0.00030 0.00088 0.00317 0.00412 1.90744 A15 1.94696 -0.00008 -0.00033 0.00116 0.00082 1.94777 A16 1.90690 0.00000 -0.00003 0.00216 0.00212 1.90902 A17 1.88708 -0.00002 0.00068 0.00224 0.00295 1.89003 A18 1.84562 -0.00013 -0.00252 -0.01163 -0.01418 1.83144 A19 1.90684 0.00002 -0.00017 -0.00080 -0.00096 1.90587 A20 1.99399 0.00002 0.00041 -0.00128 -0.00096 1.99303 A21 1.91997 0.00011 0.00162 0.00923 0.01086 1.93083 A22 2.10984 0.00011 0.00064 0.00281 0.00346 2.11329 A23 2.08889 0.00002 -0.00058 -0.00101 -0.00160 2.08729 A24 2.08272 -0.00012 -0.00009 -0.00169 -0.00178 2.08094 A25 2.05459 -0.00016 -0.00146 -0.00469 -0.00647 2.04813 A26 2.01132 0.00028 0.00666 0.03509 0.04208 2.05340 A27 1.68855 -0.00001 -0.00342 -0.00623 -0.00979 1.67877 A28 2.15700 0.00024 -0.00427 -0.00321 -0.00787 2.14913 A29 1.81746 0.00006 0.00328 0.01164 0.01503 1.83249 A30 2.29993 -0.00031 0.00036 -0.00989 -0.00946 2.29047 A31 1.89172 -0.00028 -0.00095 -0.00322 -0.00417 1.88755 A32 1.89587 -0.00007 0.00031 -0.00028 0.00003 1.89591 A33 2.08081 0.00018 0.00028 0.00389 0.00383 2.08465 A34 2.10630 -0.00022 0.00032 -0.00295 -0.00260 2.10371 A35 2.09171 0.00006 -0.00040 0.00074 0.00039 2.09209 A36 2.17951 -0.00006 0.00023 0.00057 -0.00120 2.17831 A37 1.20296 -0.00033 -0.00929 -0.04307 -0.05233 1.15063 A38 1.57025 -0.00007 -0.00301 -0.00841 -0.01165 1.55860 A39 1.92643 0.00007 0.00058 0.00108 0.00260 1.92902 A40 1.83444 0.00012 -0.00009 0.00069 0.00039 1.83483 A41 1.96169 -0.00031 -0.00093 -0.00112 -0.00351 1.95818 A42 1.90257 -0.00002 0.00002 0.00047 0.00042 1.90299 A43 1.91035 0.00014 0.00023 -0.00018 0.00014 1.91049 A44 1.92663 0.00001 0.00021 -0.00088 0.00006 1.92669 A45 2.13429 0.00055 0.01197 0.04528 0.05770 2.19199 A46 1.92895 -0.00004 0.00096 -0.00008 0.00089 1.92984 A47 1.88533 0.00000 -0.00084 -0.00305 -0.00392 1.88141 A48 1.92191 0.00030 0.00296 -0.00260 0.00035 1.92225 A49 1.94032 -0.00003 -0.00169 0.00381 0.00211 1.94244 A50 1.91907 -0.00009 -0.00040 0.00380 0.00337 1.92244 A51 1.86707 -0.00014 -0.00097 -0.00210 -0.00304 1.86402 A52 1.88177 -0.00021 -0.00042 -0.00156 -0.00195 1.87982 A53 1.95877 0.00011 -0.00065 0.00176 0.00107 1.95984 A54 1.96865 0.00118 0.00108 0.00037 0.00144 1.97010 A55 1.90716 0.00008 0.00024 0.00205 0.00229 1.90945 A56 1.83549 -0.00041 -0.00018 0.00040 0.00022 1.83570 A57 1.90703 -0.00079 -0.00006 -0.00299 -0.00302 1.90401 A58 1.90976 0.00000 -0.00068 -0.00447 -0.00517 1.90459 A59 1.87206 -0.00002 0.00036 0.00156 0.00192 1.87397 A60 1.95331 -0.00009 0.00079 0.00006 0.00086 1.95416 A61 1.88338 0.00009 -0.00034 0.00268 0.00237 1.88575 A62 1.89242 -0.00005 -0.00044 -0.00003 -0.00049 1.89193 A63 1.95149 0.00009 0.00025 0.00018 0.00042 1.95191 A64 1.94780 -0.00004 0.00036 -0.00290 -0.00257 1.94523 A65 1.85205 0.00000 -0.00006 -0.00058 -0.00063 1.85142 A66 1.97206 0.00006 0.00030 0.00052 0.00084 1.97290 A67 1.87623 0.00004 -0.00014 0.00079 0.00065 1.87688 A68 1.86013 -0.00003 -0.00097 0.00325 0.00229 1.86242 A69 1.95473 -0.00003 0.00052 -0.00119 -0.00067 1.95406 A70 1.77745 0.00022 0.00057 0.00270 0.00323 1.78068 A71 1.97796 0.00012 -0.00080 0.00037 -0.00043 1.97753 A72 1.94097 -0.00011 -0.00018 -0.00145 -0.00163 1.93934 A73 1.87923 -0.00025 -0.00074 0.00162 0.00092 1.88015 A74 1.95233 0.00005 0.00175 -0.00006 0.00169 1.95401 A75 1.93044 -0.00002 -0.00045 -0.00263 -0.00310 1.92734 A76 2.03706 -0.00002 -0.00020 -0.00215 -0.00233 2.03472 A77 1.94989 -0.00017 0.00307 0.00375 0.00693 1.95682 A78 1.67392 0.00021 -0.00050 -0.00546 -0.00601 1.66791 A79 2.11567 -0.00028 -0.00120 -0.00534 -0.00654 2.10913 A80 1.88400 -0.00020 0.00002 0.00246 0.00249 1.88649 A81 1.89973 -0.00005 0.00006 0.00161 0.00167 1.90140 A82 1.92795 0.00043 0.00177 -0.00456 -0.00280 1.92515 A83 2.18090 -0.00034 -0.00169 0.00285 0.00116 2.18206 A84 2.17364 -0.00011 0.00006 0.00152 0.00157 2.17522 A85 2.04292 0.00032 -0.00042 0.00061 0.00019 2.04311 A86 1.90779 -0.00059 -0.00155 -0.00200 -0.00354 1.90425 A87 1.89751 0.00029 0.00139 -0.00073 0.00043 1.89794 A88 1.86187 0.00025 0.00145 0.00115 0.00270 1.86457 A89 1.91562 0.00035 -0.00066 -0.00541 -0.00602 1.90960 A90 1.85959 0.00025 -0.00114 -0.00047 -0.00163 1.85796 A91 2.01872 -0.00058 0.00039 0.00724 0.00767 2.02638 A92 1.94960 0.00004 0.00031 0.00233 0.00270 1.95230 A93 1.95049 0.00126 -0.00043 0.00075 0.00017 1.95065 A94 1.88030 -0.00125 -0.00083 -0.00931 -0.01012 1.87018 A95 1.81318 -0.00042 0.00004 -0.00315 -0.00308 1.81010 A96 1.94721 0.00078 0.00063 0.00319 0.00380 1.95101 A97 1.92379 -0.00033 0.00034 0.00688 0.00727 1.93107 A98 1.94481 -0.00058 -0.00201 -0.00798 -0.01014 1.93467 A99 1.87821 0.00031 0.00005 -0.00166 -0.00149 1.87672 A100 1.95011 -0.00032 0.00068 -0.00058 0.00008 1.95020 A101 1.89141 0.00028 0.00113 0.00500 0.00615 1.89756 A102 1.84929 0.00081 0.00008 0.00363 0.00374 1.85303 A103 1.95009 -0.00051 0.00005 0.00171 0.00171 1.95180 A104 1.93033 -0.00031 -0.00157 -0.00460 -0.00653 1.92380 A105 1.87407 0.00016 0.00201 0.00964 0.01172 1.88579 A106 1.94934 -0.00009 -0.00097 -0.00222 -0.00311 1.94623 A107 1.91138 0.00022 0.00042 0.00098 0.00157 1.91295 A108 1.95179 0.00008 0.00057 -0.00575 -0.00518 1.94661 A109 1.84301 -0.00003 -0.00028 0.00310 0.00276 1.84577 A110 1.82719 -0.00014 0.00059 0.00139 0.00209 1.82927 A111 1.93343 0.00022 0.00132 -0.00417 -0.00275 1.93068 A112 1.92721 -0.00017 -0.00024 0.00301 0.00271 1.92992 A113 1.93876 0.00017 -0.00020 0.00360 0.00302 1.94178 A114 1.90538 -0.00042 -0.00055 -0.00250 -0.00292 1.90246 A115 1.92941 0.00031 -0.00086 -0.00114 -0.00190 1.92751 A116 1.95445 -0.00038 0.00090 -0.00241 -0.00156 1.95289 A117 2.10151 -0.00304 0.00262 0.00545 0.00807 2.10958 A118 1.86880 -0.00025 0.00140 0.01211 0.01352 1.88231 A119 1.87595 0.00005 0.00017 -0.00014 0.00003 1.87597 A120 2.20379 -0.00224 0.00106 0.00106 0.00187 2.20566 A121 2.02072 0.00168 -0.00120 -0.00220 -0.00366 2.01706 A122 2.05830 0.00055 0.00028 0.00208 0.00211 2.06041 A123 2.22135 -0.00196 0.00144 0.00360 0.00504 2.22639 A124 1.81654 0.00028 -0.00012 0.00146 0.00134 1.81788 A125 1.93402 0.00021 0.00033 0.00443 0.00476 1.93878 A126 1.92606 -0.00024 0.00012 0.00047 0.00058 1.92664 A127 1.92798 0.00009 -0.00045 -0.00147 -0.00193 1.92605 A128 1.91377 -0.00003 -0.00017 -0.00270 -0.00288 1.91089 A129 1.94168 -0.00027 0.00026 -0.00202 -0.00177 1.93991 A130 1.89077 0.00006 0.00153 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D212 -0.18199 -0.00046 0.00116 -0.06990 -0.06876 -0.25075 D213 1.82299 -0.00071 0.00178 -0.06771 -0.06583 1.75716 D214 0.98273 -0.00050 0.00912 0.01868 0.02769 1.01041 D215 3.06738 -0.00031 0.00997 0.02309 0.03296 3.10034 D216 -1.20312 -0.00031 0.01030 0.03129 0.04153 -1.16159 D217 3.04605 -0.00028 0.00871 0.01507 0.02372 3.06976 D218 -1.15248 -0.00009 0.00956 0.01949 0.02899 -1.12350 D219 0.86021 -0.00009 0.00989 0.02769 0.03755 0.89776 D220 -1.14190 -0.00030 0.00941 0.02169 0.03107 -1.11083 D221 0.94276 -0.00011 0.01025 0.02611 0.03634 0.97909 D222 2.95544 -0.00010 0.01058 0.03431 0.04491 3.00035 D223 1.01348 0.00023 0.00060 -0.01721 -0.01652 0.99697 D224 3.13470 -0.00014 -0.00141 -0.02497 -0.02646 3.10824 D225 -1.09199 0.00041 0.00003 -0.01587 -0.01586 -1.10785 D226 -2.40977 0.00000 -0.01060 -0.03813 -0.04873 -2.45850 D227 -0.38676 0.00006 -0.00919 -0.03678 -0.04601 -0.43277 D228 1.73129 -0.00015 -0.01062 -0.03830 -0.04897 1.68232 D229 1.81141 -0.00014 -0.01238 -0.04778 -0.06013 1.75128 D230 -2.44877 -0.00008 -0.01097 -0.04643 -0.05741 -2.50618 D231 -0.33072 -0.00029 -0.01240 -0.04795 -0.06037 -0.39109 D232 -0.22531 -0.00029 -0.01264 -0.04878 -0.06141 -0.28672 D233 1.79770 -0.00023 -0.01124 -0.04742 -0.05869 1.73901 D234 -2.36744 -0.00043 -0.01266 -0.04894 -0.06165 -2.42908 D235 1.51240 -0.00009 0.00195 0.00997 0.01178 1.52419 D236 -0.66150 0.00032 0.00433 0.02207 0.02654 -0.63495 D237 -2.73913 0.00003 0.00368 0.02211 0.02577 -2.71336 D238 2.64039 -0.00039 -0.00424 -0.03768 -0.04192 2.59846 D239 -1.55382 0.00007 -0.00620 -0.03180 -0.03800 -1.59182 D240 0.55264 -0.00041 -0.00604 -0.03522 -0.04126 0.51138 D241 -0.09323 0.00071 -0.01193 -0.04263 -0.05461 -0.14785 D242 3.01762 0.00032 -0.00771 -0.00413 -0.01178 3.00584 D243 -2.85013 -0.00003 0.00987 0.02032 0.03019 -2.81994 D244 -0.77759 0.00034 0.00944 0.02161 0.03105 -0.74654 D245 1.38106 -0.00003 0.01008 0.02246 0.03254 1.41360 D246 -3.07494 -0.00014 -0.00507 0.00992 0.00484 -3.07010 D247 1.11139 0.00058 -0.00305 0.01371 0.01066 1.12205 D248 -0.99180 -0.00007 -0.00389 0.00680 0.00288 -0.98892 D249 1.10033 -0.00006 -0.00607 0.00977 0.00373 1.10405 D250 -0.99653 0.00066 -0.00405 0.01356 0.00955 -0.98698 D251 -3.09972 0.00000 -0.00489 0.00664 0.00177 -3.09795 D252 -0.96639 -0.00005 -0.00338 0.00446 0.00106 -0.96532 D253 -3.06325 0.00067 -0.00135 0.00825 0.00689 -3.05636 D254 1.11675 0.00001 -0.00220 0.00133 -0.00089 1.11586 D255 1.05539 -0.00037 0.00345 -0.00533 -0.00190 1.05349 D256 -1.03531 -0.00041 0.00222 -0.00626 -0.00403 -1.03934 D257 -3.06072 -0.00153 -0.00081 -0.01237 -0.01321 -3.07393 D258 -2.30752 0.00115 0.05486 0.15834 0.21315 -2.09436 D259 0.88742 -0.00081 0.05234 0.14025 0.19259 1.08000 D260 -0.19707 0.00088 0.05638 0.15283 0.20917 0.01210 D261 2.99787 -0.00108 0.05386 0.13474 0.18860 -3.09672 D262 1.85062 0.00139 0.05883 0.15768 0.21653 2.06715 D263 -1.23763 -0.00057 0.05631 0.13959 0.19597 -1.04166 D264 2.96578 -0.00001 -0.00260 0.00463 0.00203 2.96781 D265 0.90669 -0.00008 -0.00224 0.00323 0.00100 0.90768 D266 -1.11341 -0.00001 -0.00243 0.00553 0.00310 -1.11031 D267 0.93892 0.00045 -0.00258 0.00616 0.00357 0.94249 D268 -1.12017 0.00038 -0.00222 0.00476 0.00253 -1.11764 D269 -3.14027 0.00044 -0.00241 0.00706 0.00464 -3.13563 D270 -1.20817 0.00010 -0.00257 0.00451 0.00194 -1.20624 D271 3.01592 0.00003 -0.00221 0.00311 0.00090 3.01682 D272 0.99582 0.00010 -0.00240 0.00541 0.00301 0.99883 D273 -1.02629 -0.00040 -0.00053 -0.00807 -0.00860 -1.03489 D274 -3.11715 -0.00001 -0.00058 -0.00699 -0.00756 -3.12471 D275 1.05647 -0.00002 -0.00074 -0.00673 -0.00747 1.04900 D276 -2.92351 0.00001 0.00127 0.00729 0.00855 -2.91495 D277 -0.82163 0.00006 0.00125 0.00647 0.00771 -0.81391 D278 1.21845 0.00000 0.00132 0.00509 0.00642 1.22487 D279 -0.90156 0.00011 0.00159 0.00923 0.01081 -0.89075 D280 1.15757 0.00028 0.00193 0.01807 0.01999 1.17755 D281 -3.07739 0.00065 0.00265 0.01571 0.01835 -3.05903 D282 1.14807 -0.00010 0.00180 0.00898 0.01077 1.15885 D283 -3.07598 0.00007 0.00213 0.01782 0.01994 -3.05604 D284 -1.02775 0.00044 0.00286 0.01546 0.01831 -1.00944 D285 -3.08211 -0.00009 0.00121 0.00856 0.00977 -3.07234 D286 -1.02298 0.00008 0.00154 0.01740 0.01894 -1.00403 D287 1.02525 0.00045 0.00227 0.01504 0.01731 1.04256 D288 -0.92288 0.00007 0.00403 0.00923 0.01327 -0.90961 D289 1.25298 0.00003 0.00457 0.01053 0.01509 1.26807 D290 -2.95604 0.00022 0.00365 0.01160 0.01524 -2.94079 D291 -1.13084 -0.00069 0.00467 -0.01277 -0.00810 -1.13895 D292 0.93306 -0.00054 0.00184 -0.01610 -0.01429 0.91876 D293 3.04326 -0.00007 0.00390 -0.00904 -0.00515 3.03811 D294 3.08268 -0.00050 0.00428 -0.01726 -0.01298 3.06970 D295 -1.13661 -0.00036 0.00144 -0.02059 -0.01917 -1.15578 D296 0.97359 0.00011 0.00351 -0.01353 -0.01003 0.96356 D297 1.06246 -0.00071 0.00432 -0.01673 -0.01240 1.05006 D298 3.12636 -0.00057 0.00149 -0.02006 -0.01859 3.10777 D299 -1.04663 -0.00009 0.00355 -0.01300 -0.00945 -1.05607 D300 1.14748 -0.00069 -0.00185 0.01223 0.01038 1.15786 D301 -1.01672 -0.00033 -0.00129 0.01636 0.01508 -1.00164 D302 -3.05772 -0.00061 -0.00118 0.01118 0.00999 -3.04773 D303 -3.07812 -0.00110 -0.00392 -0.02564 -0.02962 -3.10774 D304 0.01191 0.00073 -0.00167 -0.00825 -0.00985 0.00206 D305 1.04039 0.00000 -0.00124 -0.00149 -0.00273 1.03766 D306 3.12808 0.00001 -0.00110 -0.00109 -0.00220 3.12589 D307 -1.06765 0.00001 -0.00107 -0.00120 -0.00227 -1.06992 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 1.252047 0.001800 NO RMS Displacement 0.136193 0.001200 NO Predicted change in Energy=-7.515386D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:08:39 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.034983 0.845324 1.529479 2 6 0 -5.333887 -0.238643 -0.487714 3 6 0 -6.090779 0.871555 -1.222628 4 6 0 -7.426390 1.101874 -0.506325 5 6 0 -7.180460 1.259716 0.970592 6 1 0 -6.305819 0.544715 -2.247935 7 1 0 -7.873661 2.026067 -0.899124 8 1 0 -7.919875 1.768990 1.579195 9 1 0 -5.890730 -1.177578 -0.469778 10 8 0 -5.046454 0.180528 0.852023 11 8 0 -4.034498 -0.390595 -1.001673 12 8 0 -5.332146 2.079306 -1.204747 13 1 0 -4.684676 2.041370 -1.930371 14 8 0 -8.229356 -0.032380 -0.849366 15 1 0 -8.911079 -0.146460 -0.169056 16 6 0 -5.606897 0.994395 2.973056 17 8 0 -5.607729 2.217865 3.542144 18 8 0 -5.189312 0.045381 3.589561 19 6 0 -6.079660 3.417019 2.907588 20 1 0 -7.165796 3.501146 3.006184 21 1 0 -5.608376 4.233685 3.455989 22 1 0 -5.805378 3.460099 1.849838 23 6 0 -2.418192 -0.699249 -2.625467 24 6 0 -1.471329 -1.414661 -0.508729 25 6 0 -1.898367 -2.800367 -1.001329 26 6 0 -3.362765 -2.728321 -1.517825 27 6 0 -3.709327 -1.313916 -2.041406 28 1 0 -1.962228 -1.379735 -3.349749 29 1 0 -1.875428 -3.478939 -0.134403 30 1 0 -3.419325 -3.420046 -2.370131 31 1 0 -4.511144 -1.367713 -2.786707 32 1 0 -2.144871 -1.129034 0.309343 33 8 0 -1.534201 -0.430284 -1.540311 34 8 0 -0.176879 -1.407961 0.058302 35 8 0 -1.077499 -3.263255 -2.052279 36 1 0 -0.181398 -3.440715 -1.684807 37 8 0 -4.317820 -3.038297 -0.520323 38 1 0 -4.272240 -3.987483 -0.324784 39 6 0 -2.726746 0.641813 -3.285978 40 8 0 -2.945011 0.476267 -4.583484 41 8 0 -2.807243 1.710945 -2.698867 42 6 0 1.749326 -0.102827 0.449982 43 6 0 3.699359 -1.466035 0.247612 44 6 0 3.269672 -1.586460 -1.241279 45 6 0 1.775341 -1.912836 -1.353435 46 6 0 0.930671 -0.817627 -0.641103 47 1 0 2.367263 0.671173 -0.015228 48 1 0 3.845562 -2.411067 -1.686630 49 1 0 1.514607 -1.944936 -2.413688 50 1 0 0.580367 -0.082243 -1.359050 51 1 0 4.005908 -2.430702 0.662328 52 8 0 2.594633 -1.063333 1.094852 53 8 0 4.726488 -0.530385 0.303645 54 8 0 3.460700 -0.377280 -1.939010 55 1 0 4.406998 -0.128504 -1.856581 56 8 0 1.483097 -3.217615 -0.841558 57 1 0 1.323138 -3.127769 0.113189 58 6 0 0.743573 0.628009 1.354089 59 8 0 0.570302 0.435033 2.650506 60 8 0 0.053181 1.476774 0.799966 61 6 0 1.152236 -0.605877 3.474530 62 1 0 0.522091 -0.625525 4.363666 63 1 0 1.122399 -1.568754 2.968023 64 1 0 2.172126 -0.341240 3.757105 65 6 0 7.065948 -0.065667 0.417679 66 6 0 6.732780 1.954723 1.634288 67 6 0 5.556061 1.372099 2.435311 68 6 0 5.672957 -0.165298 2.524493 69 6 0 5.885640 -0.758545 1.115175 70 1 0 7.978562 -0.286651 0.979185 71 1 0 4.636948 1.618014 1.893415 72 1 0 6.542648 -0.419990 3.140213 73 1 0 6.073623 -1.838459 1.197662 74 1 0 6.564406 3.014653 1.417864 75 8 0 6.858931 1.348536 0.356082 76 8 0 7.880394 1.770296 2.435545 77 1 0 8.606464 2.300200 2.069352 78 8 0 5.448797 1.995614 3.694684 79 1 0 6.326888 1.940905 4.109476 80 8 0 4.561784 -0.764528 3.158793 81 1 0 3.789647 -0.623602 2.581570 82 6 0 7.274493 -0.511480 -1.034787 83 8 0 8.490243 -1.048134 -1.188576 84 8 0 6.480597 -0.376056 -1.945148 85 6 0 8.831559 -1.471516 -2.527660 86 1 0 8.785156 -0.622006 -3.212380 87 1 0 9.846747 -1.859363 -2.456135 88 1 0 8.141332 -2.248052 -2.865237 89 6 0 -3.301011 1.654808 -5.347744 90 1 0 -3.347958 1.318462 -6.381754 91 1 0 -4.272201 2.035289 -5.022065 92 1 0 -2.538841 2.425604 -5.220468 93 19 0 -2.523040 1.719071 0.178625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943958 0.0250602 0.0225059 Leave Link 202 at Thu Oct 23 09:08:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8844.2551265022 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:08:40 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 781 783 799 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:08:42 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:08:43 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.001715 0.002686 0.005753 Rot= 0.999998 -0.001680 0.000035 -0.001213 Ang= -0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.84839659702 Leave Link 401 at Thu Oct 23 09:09:01 2014, MaxMem= 1048576000 cpu: 142.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.98597879725 DIIS: error= 5.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.98597879725 IErMin= 1 ErrMin= 5.15D-03 ErrMax= 5.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-02 BMatP= 4.40D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.890 Goal= None Shift= 0.000 GapD= 0.890 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.07D-04 MaxDP=4.45D-02 OVMax= 4.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 9.99D-01 E= -3496.07009159830 Delta-E= -0.084112801051 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07009159830 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 4.40D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.402D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.397D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.32D-02 DE=-8.41D-02 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.09D-05 CP: 9.99D-01 1.07D+00 E= -3496.06980447210 Delta-E= 0.000287126197 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07009159830 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 2.26D-01 WtEn= 7.74D-01 Coeff-Com: -0.500D-01 0.638D+00 0.412D+00 Coeff-En: 0.000D+00 0.552D+00 0.448D+00 Coeff: -0.113D-01 0.571D+00 0.440D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.55D-05 MaxDP=1.13D-02 DE= 2.87D-04 OVMax= 8.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 9.99D-01 1.09D+00 4.01D-01 E= -3496.07155897925 Delta-E= -0.001754507146 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07155897925 IErMin= 4 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.194D-01 0.200D+00 0.264D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.561D-01 0.944D+00 Coeff: -0.193D-01 0.200D+00 0.264D+00 0.556D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.57D-03 DE=-1.75D-03 OVMax= 3.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.83D-06 CP: 9.99D-01 1.09D+00 5.23D-01 7.06D-01 E= -3496.07170576303 Delta-E= -0.000146783781 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07170576303 IErMin= 5 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.660D-02 0.547D-01 0.130D+00 0.385D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.608D-01 0.939D+00 Coeff: -0.659D-02 0.546D-01 0.129D+00 0.384D+00 0.439D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.14D-03 DE=-1.47D-04 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 9.99D-01 1.09D+00 5.23D-01 7.85D-01 6.09D-01 E= -3496.07172890783 Delta-E= -0.000023144799 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07172890783 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 3.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03-0.561D-02 0.215D-01 0.993D-01 0.207D+00 0.679D+00 Coeff: -0.239D-03-0.561D-02 0.215D-01 0.993D-01 0.207D+00 0.679D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.76D-04 DE=-2.31D-05 OVMax= 3.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 9.99D-01 1.09D+00 5.30D-01 8.05D-01 6.55D-01 CP: 7.29D-01 E= -3496.07172987135 Delta-E= -0.000000963519 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07172987135 IErMin= 7 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.963D-02-0.294D-02 0.121D-01 0.649D-01 0.384D+00 Coeff-Com: 0.551D+00 Coeff: 0.597D-03-0.963D-02-0.294D-02 0.121D-01 0.649D-01 0.384D+00 Coeff: 0.551D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=6.63D-05 DE=-9.64D-07 OVMax= 1.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 9.99D-01 1.09D+00 5.31D-01 8.08D-01 6.68D-01 CP: 8.15D-01 6.46D-01 E= -3496.07173006995 Delta-E= -0.000000198599 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07173006995 IErMin= 8 ErrMin= 3.68D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.533D-02-0.382D-02-0.175D-02 0.198D-01 0.168D+00 Coeff-Com: 0.327D+00 0.496D+00 Coeff: 0.384D-03-0.533D-02-0.382D-02-0.175D-02 0.198D-01 0.168D+00 Coeff: 0.327D+00 0.496D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.21D-05 DE=-1.99D-07 OVMax= 6.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 9.99D-01 1.09D+00 5.30D-01 8.10D-01 6.73D-01 CP: 8.31D-01 7.11D-01 6.84D-01 E= -3496.07173009345 Delta-E= -0.000000023505 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07173009345 IErMin= 9 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-04-0.968D-03-0.165D-02-0.382D-02-0.282D-02 0.151D-01 Coeff-Com: 0.750D-01 0.305D+00 0.614D+00 Coeff: 0.930D-04-0.968D-03-0.165D-02-0.382D-02-0.282D-02 0.151D-01 Coeff: 0.750D-01 0.305D+00 0.614D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.47D-08 MaxDP=9.17D-06 DE=-2.35D-08 OVMax= 1.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.19D-08 CP: 9.99D-01 1.09D+00 5.30D-01 8.10D-01 6.73D-01 CP: 8.36D-01 7.31D-01 7.81D-01 7.38D-01 E= -3496.07173009666 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07173009666 IErMin=10 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-05 0.159D-03-0.490D-03-0.215D-02-0.447D-02-0.136D-01 Coeff-Com: 0.188D-02 0.121D+00 0.379D+00 0.518D+00 Coeff: 0.404D-05 0.159D-03-0.490D-03-0.215D-02-0.447D-02-0.136D-01 Coeff: 0.188D-02 0.121D+00 0.379D+00 0.518D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=4.48D-06 DE=-3.21D-09 OVMax= 6.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 9.99D-01 1.09D+00 5.30D-01 8.11D-01 6.74D-01 CP: 8.36D-01 7.34D-01 8.06D-01 8.03D-01 6.25D-01 E= -3496.07173009737 Delta-E= -0.000000000708 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07173009737 IErMin=11 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-11 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-05 0.207D-03-0.888D-04-0.804D-03-0.224D-02-0.958D-02 Coeff-Com: -0.759D-02 0.346D-01 0.148D+00 0.305D+00 0.533D+00 Coeff: -0.828D-05 0.207D-03-0.888D-04-0.804D-03-0.224D-02-0.958D-02 Coeff: -0.759D-02 0.346D-01 0.148D+00 0.305D+00 0.533D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.08D-06 DE=-7.08D-10 OVMax= 1.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.05D-09 CP: 9.99D-01 1.09D+00 5.30D-01 8.11D-01 6.74D-01 CP: 8.36D-01 7.35D-01 8.11D-01 8.14D-01 6.65D-01 CP: 6.47D-01 E= -3496.07173009746 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3496.07173009746 IErMin=12 ErrMin= 5.41D-08 ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-12 BMatP= 9.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-05 0.100D-03-0.304D-06-0.240D-03-0.802D-03-0.394D-02 Coeff-Com: -0.438D-02 0.665D-02 0.431D-01 0.117D+00 0.294D+00 0.549D+00 Coeff: -0.513D-05 0.100D-03-0.304D-06-0.240D-03-0.802D-03-0.394D-02 Coeff: -0.438D-02 0.665D-02 0.431D-01 0.117D+00 0.294D+00 0.549D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=4.94D-07 DE=-9.09D-11 OVMax= 9.59D-07 SCF Done: E(RB3LYP) = -3496.07173010 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0075 KE= 3.470085389479D+03 PE=-2.586038423373D+04 EE= 1.004997198765D+04 Leave Link 502 at Thu Oct 23 09:14:13 2014, MaxMem= 1048576000 cpu: 2491.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:14:14 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:14:14 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 Thu Oct 23 09:15:28 2014, MaxMem= 1048576000 cpu: 595.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.71034951D+00 4.84456877D-01-2.23758244D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034267 0.000131455 0.000317456 2 6 -0.000208223 0.000537323 0.000298070 3 6 0.000090780 0.000218081 -0.000236443 4 6 -0.000103237 -0.000580973 -0.000466459 5 6 0.000285238 0.000172188 0.000109561 6 1 -0.000240755 0.000264846 -0.000132943 7 1 -0.000161325 -0.000224525 -0.000073633 8 1 -0.000046945 -0.000201033 -0.000052887 9 1 0.000105096 -0.000319420 0.000207341 10 8 -0.000304739 -0.000329115 0.000544292 11 8 0.000331234 -0.000702642 0.000311242 12 8 -0.000537540 -0.000006011 -0.000301383 13 1 0.000091576 0.000403210 0.000142917 14 8 0.000507611 0.000451189 0.000383499 15 1 -0.000478587 0.000198510 -0.000104695 16 6 0.000856469 0.000333828 -0.000882872 17 8 -0.002345327 -0.000707047 0.001643551 18 8 0.000323399 -0.000039817 -0.000017719 19 6 0.000474996 0.000481797 -0.000352024 20 1 0.000012352 0.000016718 0.000195084 21 1 0.000068145 0.000119194 -0.000155552 22 1 0.000091446 0.000147618 0.000429087 23 6 -0.001903321 0.000666764 0.001454351 24 6 0.001050140 -0.000151887 0.000668685 25 6 0.000166751 0.000024045 0.000158045 26 6 -0.000284145 -0.000647856 -0.000199882 27 6 -0.000522244 0.000219551 -0.000404732 28 1 -0.000012548 -0.000041835 0.000157613 29 1 0.000146097 0.000250441 -0.000014024 30 1 -0.000131605 0.000168498 -0.000190365 31 1 0.000116798 0.000036607 -0.000131829 32 1 -0.000004025 0.000001052 -0.000232381 33 8 0.000702263 -0.000683723 0.000900925 34 8 0.000240943 -0.000476116 -0.001124482 35 8 0.000086626 -0.000141250 -0.000206688 36 1 -0.001153245 -0.000112341 0.000864377 37 8 0.000198777 0.000739521 -0.000387038 38 1 0.000121476 0.000121087 -0.000196758 39 6 0.001771617 -0.000807024 -0.000688857 40 8 -0.000482669 0.000562240 -0.000361941 41 8 -0.001073958 -0.000275130 0.000126608 42 6 0.000187078 -0.001524412 -0.000088871 43 6 -0.000666711 -0.000679385 0.000929355 44 6 0.000819397 -0.000716136 0.000835649 45 6 0.000285592 -0.000076504 0.000833342 46 6 -0.000669119 0.000889902 0.000057702 47 1 -0.000426520 0.000434077 0.000167398 48 1 0.000209850 0.000574524 -0.000085380 49 1 0.000049324 0.000076114 -0.000018062 50 1 0.000239293 -0.000165544 0.000095502 51 1 0.000192224 -0.000024898 -0.000184995 52 8 -0.000129880 0.000978863 0.000697557 53 8 -0.000408393 0.001177563 -0.000394993 54 8 0.001397445 0.001123280 -0.000890173 55 1 -0.001127573 -0.002265056 0.000011130 56 8 0.001587241 0.000095172 -0.001245806 57 1 -0.000325420 -0.000089463 -0.000328370 58 6 0.001610057 0.002850241 -0.000921906 59 8 -0.000860031 -0.000617629 0.000622167 60 8 -0.000291983 -0.001072741 0.000647211 61 6 0.000213094 0.000070180 0.000049985 62 1 -0.000083374 0.000007675 -0.000049966 63 1 0.000303286 -0.000080395 -0.000313857 64 1 -0.000494853 0.000151279 0.000045611 65 6 0.000056242 0.001400683 -0.000853030 66 6 -0.000259692 -0.000547753 -0.000914456 67 6 -0.000076448 -0.000005396 -0.000161029 68 6 0.000542252 0.000653211 -0.000046904 69 6 0.000400804 -0.000877591 0.000728867 70 1 0.000285326 -0.000470158 0.000430708 71 1 -0.000028570 0.000003297 -0.000165081 72 1 0.000215804 0.000205996 -0.000168773 73 1 -0.000056948 0.000052493 -0.000099792 74 1 -0.000041808 0.000035339 0.000117999 75 8 0.000291052 -0.001097398 0.000827147 76 8 0.000337577 0.000106534 0.000190329 77 1 -0.000022128 0.000020986 0.000009576 78 8 -0.000032341 -0.000094556 0.000206667 79 1 0.000049758 0.000014146 -0.000155721 80 8 0.000054380 -0.000595377 -0.000578475 81 1 0.000276820 -0.000527095 -0.000298271 82 6 0.000764894 0.002854256 -0.001943601 83 8 0.000298062 -0.001207155 0.000783526 84 8 -0.002569866 -0.000528686 0.001855964 85 6 -0.000220577 -0.000038527 0.000544962 86 1 -0.000012574 -0.000020528 -0.000003510 87 1 0.000005124 -0.000036663 0.000007618 88 1 0.000002553 -0.000012921 -0.000134760 89 6 0.000010918 0.000265830 -0.000650248 90 1 -0.000080426 0.000073785 -0.000083658 91 1 0.000054734 -0.000040676 0.000071279 92 1 -0.000031054 -0.000051868 0.000013278 93 19 0.000364983 -0.000468939 -0.001997959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854256 RMS 0.000655362 Leave Link 716 at Thu Oct 23 09:15:28 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 0.004093086 RMS 0.000642986 Search for a local minimum. Step number 33 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64299D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -8.19D-04 DEPred=-7.52D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 2.0063D+00 2.5990D+00 Trust test= 1.09D+00 RLast= 8.66D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 ITU= -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00074 0.00216 0.00345 0.00458 0.00500 Eigenvalues --- 0.00520 0.00565 0.00597 0.00795 0.00811 Eigenvalues --- 0.00879 0.00914 0.00972 0.01110 0.01251 Eigenvalues --- 0.01319 0.01413 0.01428 0.01455 0.01473 Eigenvalues --- 0.01505 0.01517 0.01541 0.01570 0.01595 Eigenvalues --- 0.01596 0.01621 0.01651 0.01687 0.01707 Eigenvalues --- 0.01720 0.01761 0.01956 0.02000 0.02170 Eigenvalues --- 0.02237 0.02273 0.02364 0.02526 0.02579 Eigenvalues --- 0.02678 0.02837 0.02951 0.03077 0.03277 Eigenvalues --- 0.03316 0.03545 0.03650 0.03784 0.04016 Eigenvalues --- 0.04072 0.04148 0.04257 0.04353 0.04419 Eigenvalues --- 0.04506 0.04590 0.04627 0.04692 0.04735 Eigenvalues --- 0.04797 0.04828 0.04850 0.04906 0.04944 Eigenvalues --- 0.04984 0.05037 0.05197 0.05234 0.05317 Eigenvalues --- 0.05367 0.05465 0.05577 0.05649 0.05723 Eigenvalues --- 0.05782 0.05882 0.06045 0.06091 0.06154 Eigenvalues --- 0.06304 0.06418 0.06537 0.06584 0.06635 Eigenvalues --- 0.06721 0.06796 0.07000 0.07042 0.07052 Eigenvalues --- 0.07093 0.07141 0.07199 0.07236 0.07341 Eigenvalues --- 0.07484 0.07600 0.07718 0.07920 0.07954 Eigenvalues --- 0.08084 0.08314 0.08477 0.08908 0.08997 Eigenvalues --- 0.09178 0.09430 0.09827 0.10252 0.10355 Eigenvalues --- 0.10367 0.10518 0.10793 0.10804 0.10850 Eigenvalues --- 0.10953 0.11089 0.11600 0.11894 0.12246 Eigenvalues --- 0.12502 0.12703 0.13489 0.14011 0.14230 Eigenvalues --- 0.14771 0.14934 0.14998 0.15254 0.15575 Eigenvalues --- 0.15905 0.15933 0.15969 0.15988 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16020 0.16026 0.16034 0.16060 0.16145 Eigenvalues --- 0.16267 0.16545 0.16584 0.16894 0.17005 Eigenvalues --- 0.17320 0.17615 0.17663 0.18213 0.18694 Eigenvalues --- 0.18960 0.19294 0.19705 0.20033 0.20518 Eigenvalues --- 0.20724 0.20822 0.21363 0.22395 0.23723 Eigenvalues --- 0.24025 0.24519 0.24754 0.24897 0.24998 Eigenvalues --- 0.25026 0.25112 0.25270 0.25405 0.25499 Eigenvalues --- 0.25880 0.26049 0.26174 0.26566 0.26690 Eigenvalues --- 0.26816 0.27021 0.27056 0.27291 0.27675 Eigenvalues --- 0.28152 0.28807 0.28991 0.29180 0.29704 Eigenvalues --- 0.30445 0.30551 0.31387 0.31445 0.31478 Eigenvalues --- 0.31527 0.31603 0.31611 0.31703 0.31736 Eigenvalues --- 0.31771 0.31805 0.31874 0.31911 0.31922 Eigenvalues --- 0.31948 0.32003 0.32037 0.32110 0.32609 Eigenvalues --- 0.32704 0.33307 0.33744 0.34004 0.34052 Eigenvalues --- 0.34078 0.34163 0.34200 0.34225 0.34226 Eigenvalues --- 0.34239 0.34270 0.34376 0.34462 0.34576 Eigenvalues --- 0.35161 0.38234 0.38643 0.39821 0.39944 Eigenvalues --- 0.40322 0.40511 0.41130 0.41269 0.42050 Eigenvalues --- 0.42131 0.42249 0.42561 0.42913 0.43238 Eigenvalues --- 0.43437 0.44104 0.44185 0.44472 0.44576 Eigenvalues --- 0.45082 0.45116 0.45408 0.45626 0.46009 Eigenvalues --- 0.47003 0.48777 0.50827 0.53178 0.53951 Eigenvalues --- 0.54394 0.55343 0.55744 0.56441 0.56822 Eigenvalues --- 0.57196 0.57517 0.57708 0.57974 0.58085 Eigenvalues --- 0.58183 0.59236 0.73236 0.89092 0.94978 Eigenvalues --- 0.96937 0.97040 1.01073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.13496522D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.82D-05 SmlDif= 1.00D-05 RMS Error= 0.2046123545D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80263 0.90678 -0.30725 0.28635 -0.68851 Iteration 1 RMS(Cart)= 0.10349274 RMS(Int)= 0.00683009 Iteration 2 RMS(Cart)= 0.01353045 RMS(Int)= 0.00051714 Iteration 3 RMS(Cart)= 0.00009243 RMS(Int)= 0.00051473 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00051473 ITry= 1 IFail=0 DXMaxC= 8.18D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53265 0.00007 0.00011 0.00048 0.00061 2.53327 R2 2.58975 -0.00010 -0.00039 0.00050 0.00091 2.59065 R3 2.85930 -0.00023 -0.00039 0.00001 -0.00053 2.85876 R4 2.89413 0.00107 0.00225 -0.00114 0.00104 2.89517 R5 2.06318 0.00023 0.00098 -0.00046 0.00052 2.06369 R6 2.70780 0.00031 -0.00018 -0.00323 -0.00353 2.70427 R7 2.65616 0.00059 0.00062 -0.00029 0.00045 2.65661 R8 2.89689 -0.00011 -0.00123 -0.00005 -0.00118 2.89571 R9 2.07381 0.00009 0.00005 0.00047 0.00052 2.07434 R10 2.69543 0.00010 -0.00087 -0.00033 -0.00121 2.69423 R11 2.84508 0.00018 0.00085 0.00009 0.00105 2.84613 R12 2.07739 -0.00010 0.00033 0.00083 0.00116 2.07855 R13 2.70499 -0.00059 0.00027 -0.00189 -0.00162 2.70338 R14 2.04971 -0.00009 -0.00015 0.00003 -0.00012 2.04959 R15 5.72814 0.00018 0.04581 0.01585 0.06275 5.79090 R16 2.69861 0.00020 -0.00061 -0.00062 -0.00136 2.69725 R17 5.38764 -0.00022 0.01216 -0.03795 -0.02526 5.36238 R18 1.83915 -0.00006 -0.00104 0.00100 -0.00004 1.83911 R19 1.83272 0.00024 0.00038 0.00008 0.00046 1.83318 R20 2.54990 0.00004 0.00083 -0.00165 -0.00099 2.54891 R21 2.27952 0.00014 -0.00015 0.00061 0.00046 2.27998 R22 2.71447 0.00033 -0.00015 -0.00117 -0.00342 2.71105 R23 8.67575 0.00107 0.11568 0.24777 0.36217 9.03792 R24 2.06706 0.00001 -0.00016 0.00007 -0.00008 2.06698 R25 2.06127 0.00004 0.00016 0.00007 0.00023 2.06150 R26 2.06657 -0.00002 -0.00017 -0.00044 -0.00112 2.06545 R27 7.69884 0.00034 0.06759 0.16316 0.23191 7.93075 R28 2.91898 -0.00038 -0.00546 -0.00075 -0.00657 2.91241 R29 2.06625 -0.00008 0.00050 -0.00086 -0.00036 2.06589 R30 2.69334 0.00125 0.00822 -0.00277 0.00537 2.69871 R31 2.88450 0.00041 0.00354 -0.00478 -0.00124 2.88326 R32 2.89393 0.00038 -0.00110 0.00357 0.00240 2.89634 R33 2.07395 -0.00017 -0.00016 0.00031 0.00014 2.07410 R34 2.69716 0.00049 -0.00088 0.00008 -0.00086 2.69630 R35 2.67058 0.00175 0.00157 0.00133 0.00290 2.67348 R36 2.93755 0.00084 0.00178 0.00037 0.00198 2.93953 R37 2.08088 -0.00016 0.00002 -0.00019 -0.00017 2.08072 R38 2.66752 -0.00102 -0.00035 -0.00013 -0.00048 2.66704 R39 2.92437 -0.00047 -0.00325 0.00630 0.00305 2.92742 R40 2.07707 0.00005 0.00003 0.00058 0.00061 2.07768 R41 2.67463 -0.00082 0.00024 -0.00195 -0.00171 2.67292 R42 2.07119 0.00000 -0.00031 0.00144 0.00113 2.07232 R43 5.52636 -0.00004 0.00940 -0.03915 -0.02962 5.49674 R44 2.71511 0.00128 0.00054 -0.00099 -0.00046 2.71466 R45 1.86071 -0.00071 -0.00049 -0.00054 -0.00103 1.85968 R46 1.83339 -0.00015 -0.00016 -0.00019 -0.00035 1.83304 R47 2.50598 0.00098 0.00204 -0.00524 -0.00321 2.50278 R48 2.30997 -0.00011 -0.00067 0.00201 0.00134 2.31131 R49 2.73833 0.00056 -0.00067 0.00124 0.00057 2.73890 R50 2.91018 0.00131 0.00275 -0.00082 0.00194 2.91212 R51 2.06780 -0.00001 -0.00063 0.00183 0.00120 2.06900 R52 2.70764 0.00089 0.00338 -0.00343 0.00000 2.70763 R53 2.90494 0.00041 0.00020 0.00080 0.00100 2.90594 R54 2.93725 -0.00003 -0.00069 -0.00081 -0.00149 2.93576 R55 2.06711 0.00001 0.00043 -0.00105 -0.00062 2.06649 R56 2.73874 0.00080 -0.00104 -0.00010 -0.00105 2.73769 R57 2.62772 0.00021 -0.00001 0.00217 0.00217 2.62989 R58 2.89821 -0.00026 -0.00254 0.00053 -0.00209 2.89612 R59 2.07867 -0.00029 0.00000 0.00042 0.00042 2.07909 R60 2.66273 -0.00051 -0.00149 0.00193 0.00044 2.66317 R61 2.93995 0.00134 -0.00161 0.00012 -0.00156 2.93838 R62 2.06417 0.00000 0.00014 0.00008 0.00022 2.06440 R63 2.70559 -0.00083 0.00066 0.00000 0.00067 2.70626 R64 2.05185 -0.00025 -0.00012 -0.00106 -0.00118 2.05068 R65 2.70849 0.00044 -0.00212 0.00136 -0.00076 2.70773 R66 1.85556 -0.00166 -0.00045 -0.00011 -0.00056 1.85499 R67 1.83722 -0.00028 -0.00031 0.00007 -0.00024 1.83698 R68 2.49841 0.00054 0.00007 -0.00212 -0.00206 2.49636 R69 2.31759 -0.00087 -0.00058 0.00078 0.00020 2.31779 R70 2.73923 -0.00028 -0.00003 -0.00164 -0.00167 2.73756 R71 2.05974 0.00001 -0.00002 0.00013 0.00012 2.05986 R72 2.05674 0.00021 0.00054 -0.00066 -0.00012 2.05662 R73 2.06150 -0.00041 -0.00130 0.00163 0.00033 2.06183 R74 2.90287 -0.00128 0.00012 0.00647 0.00662 2.90949 R75 2.06749 0.00055 -0.00123 0.00140 0.00016 2.06766 R76 2.70344 -0.00151 -0.00008 -0.00244 -0.00250 2.70095 R77 2.89807 -0.00159 -0.00333 -0.00090 -0.00423 2.89384 R78 2.90659 0.00025 0.00072 -0.00034 0.00035 2.90694 R79 2.06892 0.00002 -0.00016 0.00045 0.00029 2.06920 R80 2.68394 -0.00049 0.00080 -0.00253 -0.00178 2.68216 R81 2.66782 0.00035 -0.00048 0.00127 0.00079 2.66861 R82 2.91852 -0.00005 -0.00032 -0.00130 -0.00164 2.91688 R83 2.06914 0.00011 0.00006 0.00030 0.00035 2.06949 R84 2.66330 0.00001 -0.00036 0.00047 0.00012 2.66342 R85 2.91738 -0.00172 -0.00351 0.00062 -0.00283 2.91455 R86 2.07038 0.00003 0.00072 -0.00124 -0.00052 2.06987 R87 2.66988 -0.00018 -0.00068 0.00202 0.00134 2.67122 R88 2.07729 -0.00007 0.00018 -0.00041 -0.00023 2.07706 R89 1.83418 -0.00001 -0.00012 -0.00014 -0.00026 1.83391 R90 1.83808 -0.00002 0.00010 -0.00015 -0.00005 1.83803 R91 1.84114 -0.00012 -0.00112 -0.00027 -0.00139 1.83975 R92 2.52807 0.00045 0.00208 -0.00203 0.00005 2.52812 R93 2.29691 0.00023 -0.00044 -0.00011 -0.00056 2.29635 R94 2.73122 -0.00041 -0.00013 -0.00019 -0.00033 2.73090 R95 2.06375 -0.00001 0.00000 -0.00020 -0.00020 2.06355 R96 2.05811 0.00002 0.00001 -0.00002 -0.00001 2.05810 R97 2.06437 0.00005 0.00014 0.00015 0.00029 2.06466 R98 2.05669 0.00006 0.00020 -0.00022 -0.00002 2.05667 R99 2.06495 -0.00004 0.00000 0.00014 0.00014 2.06509 R100 2.06251 -0.00006 -0.00003 -0.00031 -0.00034 2.06217 A1 2.16562 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-0.00974 -0.00712 1.15172 D283 -3.05604 -0.00008 0.00432 -0.00099 0.00333 -3.05271 D284 -1.00944 0.00060 0.00924 -0.00275 0.00649 -1.00294 D285 -3.07234 -0.00016 0.00142 -0.00639 -0.00499 -3.07733 D286 -1.00403 -0.00004 0.00309 0.00237 0.00546 -0.99857 D287 1.04256 0.00064 0.00801 0.00061 0.00863 1.05119 D288 -0.90961 -0.00007 0.01125 0.01825 0.02951 -0.88009 D289 1.26807 0.00010 0.01227 0.01397 0.02623 1.29431 D290 -2.94079 0.00012 0.00955 0.01898 0.02852 -2.91227 D291 -1.13895 0.00114 0.01430 0.00408 0.01834 -1.12061 D292 0.91876 -0.00058 0.00518 0.00134 0.00649 0.92525 D293 3.03811 0.00000 0.01270 0.00331 0.01596 3.05407 D294 3.06970 0.00123 0.01245 0.00222 0.01463 3.08433 D295 -1.15578 -0.00049 0.00333 -0.00052 0.00278 -1.15300 D296 0.96356 0.00009 0.01085 0.00144 0.01226 0.97582 D297 1.05006 0.00165 0.01189 0.00217 0.01409 1.06415 D298 3.10777 -0.00007 0.00277 -0.00057 0.00223 3.11000 D299 -1.05607 0.00051 0.01029 0.00139 0.01171 -1.04436 D300 1.15786 0.00013 -0.02490 -0.00382 -0.02868 1.12918 D301 -1.00164 0.00036 -0.02153 0.00287 -0.01868 -1.02032 D302 -3.04773 0.00065 -0.02104 -0.00496 -0.02601 -3.07374 D303 -3.10774 -0.00104 -0.03338 -0.01899 -0.05271 3.12274 D304 0.00206 0.00064 0.02037 -0.02657 -0.00587 -0.00381 D305 1.03766 0.00004 -0.00283 0.00243 -0.00040 1.03725 D306 3.12589 0.00002 -0.00251 0.00245 -0.00006 3.12583 D307 -1.06992 0.00005 -0.00225 0.00211 -0.00014 -1.07006 Item Value Threshold Converged? Maximum Force 0.004093 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.818389 0.001800 NO RMS Displacement 0.110397 0.001200 NO Predicted change in Energy=-1.241942D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:15:29 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.100916 0.834128 1.498704 2 6 0 -5.338070 -0.231074 -0.499847 3 6 0 -6.078724 0.875993 -1.256839 4 6 0 -7.435086 1.094670 -0.578212 5 6 0 -7.234988 1.236349 0.907804 6 1 0 -6.265776 0.548186 -2.287608 7 1 0 -7.876688 2.020966 -0.974183 8 1 0 -8.003713 1.720003 1.500672 9 1 0 -5.896014 -1.169802 -0.490917 10 8 0 -5.082340 0.192286 0.842999 11 8 0 -4.027672 -0.388023 -0.984147 12 8 0 -5.326556 2.086601 -1.219952 13 1 0 -4.676398 2.055065 -1.943445 14 8 0 -8.209445 -0.046612 -0.958161 15 1 0 -9.004199 -0.079371 -0.402871 16 6 0 -5.734399 0.960370 2.960985 17 8 0 -5.838492 2.156609 3.575395 18 8 0 -5.277760 0.018287 3.560676 19 6 0 -6.278443 3.365679 2.940772 20 1 0 -7.369290 3.440773 2.969143 21 1 0 -5.850492 4.173180 3.536478 22 1 0 -5.934668 3.430957 1.905308 23 6 0 -2.419235 -0.705811 -2.618496 24 6 0 -1.458861 -1.398308 -0.497575 25 6 0 -1.890084 -2.790832 -0.970881 26 6 0 -3.352649 -2.724855 -1.496466 27 6 0 -3.705482 -1.311562 -2.023626 28 1 0 -1.961268 -1.398866 -3.329181 29 1 0 -1.873227 -3.454794 -0.092688 30 1 0 -3.402115 -3.418820 -2.347807 31 1 0 -4.513474 -1.371893 -2.762609 32 1 0 -2.133710 -1.107462 0.317677 33 8 0 -1.533091 -0.421763 -1.535200 34 8 0 -0.165202 -1.388980 0.075018 35 8 0 -1.065837 -3.278928 -2.007339 36 1 0 -0.173520 -3.450593 -1.629518 37 8 0 -4.310947 -3.038244 -0.504443 38 1 0 -4.264530 -3.987675 -0.311226 39 6 0 -2.712738 0.628902 -3.296968 40 8 0 -2.828380 0.461482 -4.605656 41 8 0 -2.871084 1.693747 -2.716461 42 6 0 1.762978 -0.087081 0.517008 43 6 0 3.721190 -1.433040 0.267884 44 6 0 3.287697 -1.515973 -1.221643 45 6 0 1.796018 -1.848231 -1.336684 46 6 0 0.948334 -0.776471 -0.594688 47 1 0 2.368613 0.706501 0.067379 48 1 0 3.870934 -2.324048 -1.687804 49 1 0 1.525948 -1.857545 -2.395165 50 1 0 0.607493 -0.019646 -1.293714 51 1 0 4.033959 -2.407139 0.654065 52 8 0 2.625733 -1.049749 1.134983 53 8 0 4.749117 -0.497057 0.331640 54 8 0 3.476166 -0.291368 -1.893143 55 1 0 4.425394 -0.052899 -1.817809 56 8 0 1.520592 -3.168966 -0.856387 57 1 0 1.335655 -3.099821 0.095439 58 6 0 0.760267 0.620116 1.443902 59 8 0 0.658550 0.467747 2.752153 60 8 0 -0.017640 1.392692 0.894048 61 6 0 1.345415 -0.494053 3.589862 62 1 0 0.725027 -0.559815 4.483708 63 1 0 1.414350 -1.464734 3.102562 64 1 0 2.333924 -0.120297 3.861146 65 6 0 7.081838 -0.011376 0.362229 66 6 0 6.752271 1.952372 1.669132 67 6 0 5.617432 1.317135 2.490679 68 6 0 5.774318 -0.218098 2.521871 69 6 0 5.941367 -0.751739 1.084497 70 1 0 8.022699 -0.237929 0.872749 71 1 0 4.674529 1.559687 1.989274 72 1 0 6.668660 -0.471452 3.101272 73 1 0 6.142377 -1.831888 1.115501 74 1 0 6.554413 3.015794 1.498965 75 8 0 6.845137 1.398163 0.365773 76 8 0 7.931825 1.765575 2.422778 77 1 0 8.631491 2.329113 2.055767 78 8 0 5.541714 1.894075 3.774375 79 1 0 6.440870 1.868708 4.144388 80 8 0 4.698997 -0.873681 3.163758 81 1 0 3.904176 -0.710492 2.625761 82 6 0 7.214685 -0.420566 -1.107449 83 8 0 8.312056 -1.161816 -1.297433 84 8 0 6.432838 -0.136285 -1.993196 85 6 0 8.533942 -1.630608 -2.646283 86 1 0 8.617396 -0.782636 -3.329226 87 1 0 9.466711 -2.191292 -2.604931 88 1 0 7.708260 -2.271789 -2.963846 89 6 0 -3.152309 1.632098 -5.396472 90 1 0 -3.094823 1.299734 -6.431226 91 1 0 -4.161847 1.975842 -5.157979 92 1 0 -2.432242 2.427998 -5.199274 93 19 0 -2.520294 1.727589 0.157886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937239 0.0249691 0.0223931 Leave Link 202 at Thu Oct 23 09:15:29 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8829.5604732395 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:15:29 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 787 793 795 797 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:15:32 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:15:32 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.003404 0.002170 0.003853 Rot= 0.999998 -0.001730 0.000363 -0.000757 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85166387943 Leave Link 401 at Thu Oct 23 09:15:50 2014, MaxMem= 1048576000 cpu: 144.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3495.99316505683 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3495.99316505683 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-02 BMatP= 4.18D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.892 Goal= None Shift= 0.000 GapD= 0.892 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.98D-04 MaxDP=3.93D-02 OVMax= 3.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.97D-04 CP: 9.99D-01 E= -3496.07125015396 Delta-E= -0.078085097128 Rises=F Damp=F DIIS: error= 7.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07125015396 IErMin= 2 ErrMin= 7.49D-04 ErrMax= 7.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 4.18D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03 Coeff-Com: -0.507D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=9.72D-03 DE=-7.81D-02 OVMax= 9.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.05D-05 CP: 9.99D-01 1.07D+00 E= -3496.07119535152 Delta-E= 0.000054802442 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07125015396 IErMin= 2 ErrMin= 7.49D-04 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.489D-01 0.638D+00 0.411D+00 Coeff-En: 0.000D+00 0.514D+00 0.486D+00 Coeff: -0.111D-01 0.542D+00 0.469D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=9.37D-03 DE= 5.48D-05 OVMax= 9.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 9.99D-01 1.09D+00 3.57D-01 E= -3496.07233052617 Delta-E= -0.001135174658 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07233052617 IErMin= 4 ErrMin= 4.89D-04 ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: -0.192D-01 0.204D+00 0.316D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.184D+00 0.816D+00 Coeff: -0.191D-01 0.203D+00 0.315D+00 0.501D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.87D-03 DE=-1.14D-03 OVMax= 3.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.18D-06 CP: 9.99D-01 1.09D+00 5.26D-01 6.10D-01 E= -3496.07257270576 Delta-E= -0.000242179585 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07257270576 IErMin= 5 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 3.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.635D-02 0.559D-01 0.159D+00 0.333D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.633D-02 0.558D-01 0.159D+00 0.333D+00 0.459D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=9.84D-04 DE=-2.42D-04 OVMax= 7.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 9.99D-01 1.09D+00 5.31D-01 6.82D-01 6.25D-01 E= -3496.07259168515 Delta-E= -0.000018979392 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07259168515 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-07 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03-0.375D-02 0.288D-01 0.832D-01 0.206D+00 0.686D+00 Coeff: -0.300D-03-0.375D-02 0.288D-01 0.832D-01 0.206D+00 0.686D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.99D-04 DE=-1.90D-05 OVMax= 2.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.59D-07 CP: 9.99D-01 1.09D+00 5.37D-01 6.98D-01 6.64D-01 CP: 7.44D-01 E= -3496.07259239633 Delta-E= -0.000000711183 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07259239633 IErMin= 7 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 9.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03-0.869D-02-0.225D-02 0.832D-02 0.610D-01 0.366D+00 Coeff-Com: 0.575D+00 Coeff: 0.541D-03-0.869D-02-0.225D-02 0.832D-02 0.610D-01 0.366D+00 Coeff: 0.575D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=6.05D-05 DE=-7.11D-07 OVMax= 7.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 9.99D-01 1.09D+00 5.37D-01 7.01D-01 6.81D-01 CP: 8.25D-01 6.64D-01 E= -3496.07259252918 Delta-E= -0.000000132852 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07259252918 IErMin= 8 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.416D-02-0.322D-02-0.164D-02 0.167D-01 0.137D+00 Coeff-Com: 0.292D+00 0.563D+00 Coeff: 0.294D-03-0.416D-02-0.322D-02-0.164D-02 0.167D-01 0.137D+00 Coeff: 0.292D+00 0.563D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.39D-05 DE=-1.33D-07 OVMax= 4.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 9.99D-01 1.09D+00 5.37D-01 7.02D-01 6.84D-01 CP: 8.36D-01 7.20D-01 7.40D-01 E= -3496.07259253708 Delta-E= -0.000000007900 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07259253708 IErMin= 9 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-04-0.765D-03-0.164D-02-0.301D-02-0.260D-02 0.932D-02 Coeff-Com: 0.688D-01 0.381D+00 0.549D+00 Coeff: 0.714D-04-0.765D-03-0.164D-02-0.301D-02-0.260D-02 0.932D-02 Coeff: 0.688D-01 0.381D+00 0.549D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=1.13D-05 DE=-7.90D-09 OVMax= 1.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 9.99D-01 1.09D+00 5.37D-01 7.02D-01 6.84D-01 CP: 8.38D-01 7.35D-01 8.46D-01 6.78D-01 E= -3496.07259253955 Delta-E= -0.000000002465 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07259253955 IErMin=10 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05 0.991D-04-0.552D-03-0.157D-02-0.365D-02-0.119D-01 Coeff-Com: 0.335D-02 0.158D+00 0.338D+00 0.519D+00 Coeff: 0.461D-05 0.991D-04-0.552D-03-0.157D-02-0.365D-02-0.119D-01 Coeff: 0.335D-02 0.158D+00 0.338D+00 0.519D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.67D-06 DE=-2.46D-09 OVMax= 6.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 9.99D-01 1.09D+00 5.37D-01 7.02D-01 6.84D-01 CP: 8.38D-01 7.39D-01 8.70D-01 7.32D-01 6.35D-01 E= -3496.07259254034 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07259254034 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 5.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-05 0.163D-03-0.113D-03-0.541D-03-0.183D-02-0.818D-02 Coeff-Com: -0.696D-02 0.440D-01 0.128D+00 0.302D+00 0.544D+00 Coeff: -0.676D-05 0.163D-03-0.113D-03-0.541D-03-0.183D-02-0.818D-02 Coeff: -0.696D-02 0.440D-01 0.128D+00 0.302D+00 0.544D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=1.01D-06 DE=-7.93D-10 OVMax= 1.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.85D-09 CP: 9.99D-01 1.09D+00 5.37D-01 7.02D-01 6.85D-01 CP: 8.39D-01 7.40D-01 8.75D-01 7.46D-01 6.85D-01 CP: 6.51D-01 E= -3496.07259253986 Delta-E= 0.000000000487 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3496.07259254034 IErMin=12 ErrMin= 4.89D-08 ErrMax= 4.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-05 0.784D-04-0.269D-05-0.129D-03-0.598D-03-0.311D-02 Coeff-Com: -0.423D-02 0.589D-02 0.309D-01 0.105D+00 0.297D+00 0.569D+00 Coeff: -0.425D-05 0.784D-04-0.269D-05-0.129D-03-0.598D-03-0.311D-02 Coeff: -0.423D-02 0.589D-02 0.309D-01 0.105D+00 0.297D+00 0.569D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=4.36D-07 DE= 4.87D-10 OVMax= 6.93D-07 SCF Done: E(RB3LYP) = -3496.07259254 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470099871385D+03 PE=-2.583122089903D+04 EE= 1.003548796187D+04 Leave Link 502 at Thu Oct 23 09:21:02 2014, MaxMem= 1048576000 cpu: 2484.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:21:03 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:21:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:22:17 2014, MaxMem= 1048576000 cpu: 591.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.64090185D+00 6.09760744D-01-2.37863724D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607666 -0.000218650 0.000372342 2 6 -0.000251855 0.000780470 0.000739533 3 6 0.000271653 0.000482601 -0.000265024 4 6 0.000760585 -0.000628971 -0.000836564 5 6 0.000175979 0.000349160 0.000320282 6 1 -0.000112485 0.000308831 0.000064445 7 1 -0.000057177 -0.000598704 -0.000205618 8 1 -0.000028356 -0.000136531 -0.000014982 9 1 0.000097617 -0.000376136 0.000111972 10 8 -0.000515583 0.000252227 0.000984181 11 8 -0.000145499 -0.001671897 -0.000010854 12 8 -0.001003341 -0.000192616 -0.000080135 13 1 0.000382669 0.000502142 -0.000012348 14 8 -0.000962598 0.000940119 0.000516193 15 1 -0.000260817 -0.000312066 0.000083721 16 6 0.002955697 0.000430937 -0.001024738 17 8 -0.002866345 -0.001220656 0.001516342 18 8 -0.000360399 -0.000615038 0.000036454 19 6 0.000472591 0.000667390 -0.000291065 20 1 -0.000086177 0.000016682 0.000175744 21 1 0.000058337 0.000257905 -0.000271795 22 1 -0.000011849 0.000772376 0.000144136 23 6 0.000796290 0.001008339 0.002730659 24 6 -0.000222423 0.000016972 0.002482237 25 6 0.000664002 0.000049696 -0.000329367 26 6 -0.000426670 -0.000175124 0.000065976 27 6 -0.000792918 -0.000528813 -0.000163078 28 1 -0.000104397 0.000183404 -0.000183604 29 1 -0.000184584 0.000477666 0.000243733 30 1 0.000080619 0.000443715 -0.000172340 31 1 0.000337841 0.000055263 -0.000001388 32 1 0.000255304 0.000212736 -0.000056757 33 8 0.003162148 -0.000717197 0.000541859 34 8 0.000981114 -0.001726789 -0.002151692 35 8 -0.000248878 -0.000023692 -0.000229618 36 1 0.000266546 0.000938779 -0.000692814 37 8 -0.000267102 0.000817170 -0.000202216 38 1 0.000084588 0.000012724 -0.000043606 39 6 -0.000219709 -0.001302123 -0.000932051 40 8 -0.000003299 0.001051400 -0.001588159 41 8 0.000807069 -0.000342157 -0.000158190 42 6 0.000914791 0.000229360 0.000286825 43 6 -0.000118389 -0.000327392 -0.000096102 44 6 0.000347499 -0.000753638 -0.000454173 45 6 -0.000065337 -0.000965065 -0.000191470 46 6 -0.002587971 0.000226181 0.000192617 47 1 0.000239487 0.000177267 -0.000329965 48 1 -0.000426362 -0.000077731 0.000087996 49 1 0.000273340 0.000214653 -0.000043306 50 1 -0.000686704 0.000022952 -0.000483003 51 1 0.000060475 -0.000010430 0.000175696 52 8 0.000738460 0.000391082 -0.000191464 53 8 -0.000041090 0.000933683 -0.000145440 54 8 -0.000115583 0.000152017 -0.000087766 55 1 -0.000941877 -0.000065564 -0.000367743 56 8 0.000859298 0.000062739 0.000185667 57 1 0.000139912 -0.000040605 0.000141184 58 6 -0.003068200 -0.001050596 -0.001168930 59 8 -0.000107370 0.000191027 0.000501585 60 8 0.002574921 0.001548891 0.000885484 61 6 0.000027481 -0.000507674 0.000461179 62 1 0.000110710 -0.000022363 0.000078536 63 1 -0.000052673 0.000245244 0.000073084 64 1 0.000300904 0.000152072 -0.000440382 65 6 0.000531609 0.002358101 -0.000082734 66 6 -0.000369709 -0.000000083 -0.001323974 67 6 -0.000078112 -0.000055295 -0.000052217 68 6 0.000193943 -0.000047134 -0.000467418 69 6 0.001484247 -0.000512397 0.000848542 70 1 0.000331517 -0.000701221 0.000485732 71 1 0.000128465 -0.000011908 0.000006689 72 1 0.000328360 -0.000120121 -0.000581685 73 1 0.000045651 0.000205602 -0.000343251 74 1 -0.000086091 -0.000057170 0.000123289 75 8 0.000702512 -0.001743105 0.000608723 76 8 0.000277822 -0.000088457 0.000510294 77 1 0.000003831 0.000080203 -0.000114679 78 8 -0.000040557 0.000227244 0.000102630 79 1 0.000094342 -0.000187552 0.000105669 80 8 -0.000171070 0.000377664 -0.000007466 81 1 -0.000698681 -0.000317298 0.000280098 82 6 -0.001220613 0.000235924 -0.000877540 83 8 0.000347688 -0.000019341 0.001339876 84 8 -0.001831754 -0.000142971 0.000999730 85 6 0.000046049 0.000071747 0.000347256 86 1 0.000029800 -0.000025496 0.000020794 87 1 0.000003796 -0.000015707 -0.000073744 88 1 -0.000007332 0.000011299 -0.000067299 89 6 -0.000637797 0.000090117 -0.000554129 90 1 -0.000055093 0.000070057 -0.000081546 91 1 0.000157985 0.000079102 0.000029334 92 1 0.000093883 -0.000102682 0.000119262 93 19 -0.000850931 -0.000626779 -0.001582150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162148 RMS 0.000737521 Leave Link 716 at Thu Oct 23 09:22:17 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 0.003580492 RMS 0.000579870 Search for a local minimum. Step number 34 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57987D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -8.62D-04 DEPred=-1.24D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 3.3741D+00 2.5723D+00 Trust test= 6.94D-01 RLast= 8.57D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 ITU= 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00087 0.00255 0.00326 0.00415 0.00492 Eigenvalues --- 0.00520 0.00562 0.00603 0.00768 0.00787 Eigenvalues --- 0.00850 0.00888 0.00999 0.01106 0.01243 Eigenvalues --- 0.01322 0.01414 0.01427 0.01457 0.01474 Eigenvalues --- 0.01505 0.01514 0.01542 0.01563 0.01594 Eigenvalues --- 0.01597 0.01621 0.01652 0.01686 0.01702 Eigenvalues --- 0.01719 0.01797 0.01944 0.01972 0.02168 Eigenvalues --- 0.02239 0.02281 0.02364 0.02432 0.02560 Eigenvalues --- 0.02705 0.02935 0.02992 0.03072 0.03283 Eigenvalues --- 0.03335 0.03520 0.03648 0.03679 0.03991 Eigenvalues --- 0.04074 0.04139 0.04268 0.04357 0.04427 Eigenvalues --- 0.04538 0.04609 0.04641 0.04725 0.04780 Eigenvalues --- 0.04801 0.04816 0.04898 0.04919 0.04999 Eigenvalues --- 0.05015 0.05069 0.05192 0.05234 0.05311 Eigenvalues --- 0.05374 0.05493 0.05578 0.05705 0.05716 Eigenvalues --- 0.05779 0.05882 0.06018 0.06092 0.06161 Eigenvalues --- 0.06300 0.06415 0.06547 0.06612 0.06633 Eigenvalues --- 0.06715 0.06808 0.06987 0.07020 0.07051 Eigenvalues --- 0.07083 0.07136 0.07210 0.07232 0.07329 Eigenvalues --- 0.07503 0.07602 0.07802 0.07927 0.07947 Eigenvalues --- 0.08051 0.08326 0.08557 0.08797 0.08854 Eigenvalues --- 0.09173 0.09409 0.09868 0.10240 0.10356 Eigenvalues --- 0.10366 0.10466 0.10794 0.10805 0.10864 Eigenvalues --- 0.10953 0.11082 0.11575 0.11971 0.12245 Eigenvalues --- 0.12535 0.12707 0.13511 0.14077 0.14395 Eigenvalues --- 0.14748 0.15037 0.15107 0.15281 0.15592 Eigenvalues --- 0.15909 0.15933 0.15974 0.15990 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16022 0.16029 0.16035 0.16077 0.16123 Eigenvalues --- 0.16271 0.16559 0.16612 0.16866 0.17095 Eigenvalues --- 0.17345 0.17584 0.17658 0.18178 0.18708 Eigenvalues --- 0.19133 0.19467 0.19737 0.20094 0.20477 Eigenvalues --- 0.20735 0.20836 0.21434 0.22948 0.23745 Eigenvalues --- 0.24236 0.24589 0.24759 0.24989 0.25007 Eigenvalues --- 0.25047 0.25061 0.25301 0.25406 0.25515 Eigenvalues --- 0.25902 0.26142 0.26515 0.26590 0.26701 Eigenvalues --- 0.26777 0.26957 0.27068 0.27514 0.28074 Eigenvalues --- 0.28344 0.28793 0.28969 0.29284 0.29821 Eigenvalues --- 0.30511 0.30646 0.31279 0.31445 0.31475 Eigenvalues --- 0.31495 0.31587 0.31603 0.31690 0.31712 Eigenvalues --- 0.31770 0.31782 0.31838 0.31894 0.31915 Eigenvalues --- 0.31932 0.31950 0.32021 0.32040 0.32113 Eigenvalues --- 0.32633 0.33157 0.33748 0.34014 0.34075 Eigenvalues --- 0.34135 0.34170 0.34204 0.34224 0.34227 Eigenvalues --- 0.34239 0.34270 0.34375 0.34462 0.34550 Eigenvalues --- 0.35209 0.38144 0.38850 0.39829 0.39947 Eigenvalues --- 0.40316 0.40548 0.41171 0.41332 0.41950 Eigenvalues --- 0.42114 0.42233 0.42569 0.42932 0.43219 Eigenvalues --- 0.43464 0.44086 0.44127 0.44447 0.44612 Eigenvalues --- 0.45067 0.45114 0.45410 0.45625 0.45997 Eigenvalues --- 0.47127 0.48902 0.51075 0.53251 0.53959 Eigenvalues --- 0.54307 0.55332 0.55749 0.56441 0.56900 Eigenvalues --- 0.57393 0.57647 0.57717 0.57911 0.58009 Eigenvalues --- 0.58134 0.58642 0.71047 0.89090 0.94972 Eigenvalues --- 0.96898 0.97036 1.01071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.94717576D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.82D-03 SmlDif= 1.00D-05 RMS Error= 0.1828377714D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61696 0.22706 0.22559 -0.51541 0.44579 Iteration 1 RMS(Cart)= 0.03677133 RMS(Int)= 0.00118603 Iteration 2 RMS(Cart)= 0.00157973 RMS(Int)= 0.00047943 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00047943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047943 ITry= 1 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53327 -0.00010 -0.00034 -0.00015 -0.00051 2.53276 R2 2.59065 -0.00039 -0.00002 0.00048 -0.00028 2.59037 R3 2.85876 -0.00054 0.00068 -0.00038 0.00062 2.85938 R4 2.89517 0.00122 0.00023 0.00388 0.00418 2.89936 R5 2.06369 0.00028 -0.00022 0.00122 0.00101 2.06470 R6 2.70427 0.00038 0.00290 0.00017 0.00327 2.70754 R7 2.65661 0.00113 0.00076 0.00272 0.00347 2.66007 R8 2.89571 0.00023 0.00129 0.00082 0.00205 2.89776 R9 2.07434 -0.00013 -0.00013 0.00020 0.00007 2.07441 R10 2.69423 -0.00007 0.00044 -0.00136 -0.00092 2.69331 R11 2.84613 0.00024 -0.00052 0.00174 0.00116 2.84729 R12 2.07855 -0.00041 -0.00094 0.00005 -0.00089 2.07766 R13 2.70338 0.00001 0.00040 -0.00107 -0.00066 2.70271 R14 2.04959 -0.00005 0.00003 -0.00009 -0.00006 2.04953 R15 5.79090 0.00049 -0.05990 0.02153 -0.03954 5.75136 R16 2.69725 0.00002 0.00001 -0.00132 -0.00116 2.69609 R17 5.36238 -0.00012 -0.00032 -0.02779 -0.02862 5.33375 R18 1.83911 0.00025 0.00004 -0.00066 -0.00062 1.83849 R19 1.83318 0.00027 -0.00028 0.00052 0.00023 1.83342 R20 2.54891 0.00036 0.00119 0.00017 0.00161 2.55052 R21 2.27998 0.00036 -0.00035 0.00030 -0.00006 2.27992 R22 2.71105 0.00111 0.00231 -0.00019 0.00410 2.71515 R23 9.03792 0.00074 -0.27553 0.24413 -0.03049 9.00744 R24 2.06698 0.00009 0.00009 0.00009 0.00018 2.06715 R25 2.06150 0.00006 -0.00013 0.00028 0.00015 2.06166 R26 2.06545 0.00019 0.00070 -0.00037 0.00102 2.06647 R27 7.93075 0.00046 -0.17081 0.16465 -0.00706 7.92369 R28 2.91241 0.00131 0.00371 -0.00255 0.00158 2.91399 R29 2.06589 -0.00004 0.00016 0.00009 0.00025 2.06613 R30 2.69871 0.00064 -0.00114 0.00748 0.00640 2.70512 R31 2.88326 0.00097 0.00045 0.00293 0.00338 2.88664 R32 2.89634 -0.00098 -0.00103 -0.00100 -0.00193 2.89441 R33 2.07410 -0.00014 -0.00023 0.00037 0.00014 2.07423 R34 2.69630 -0.00010 0.00002 -0.00151 -0.00143 2.69487 R35 2.67348 -0.00106 -0.00143 -0.00149 -0.00292 2.67056 R36 2.93953 0.00046 -0.00014 0.00310 0.00311 2.94264 R37 2.08072 -0.00010 -0.00001 -0.00010 -0.00012 2.08060 R38 2.66704 0.00037 -0.00002 -0.00007 -0.00009 2.66694 R39 2.92742 -0.00111 -0.00220 -0.00228 -0.00451 2.92291 R40 2.07768 -0.00015 -0.00027 0.00033 0.00006 2.07774 R41 2.67292 -0.00023 0.00055 -0.00158 -0.00103 2.67188 R42 2.07232 -0.00025 -0.00034 -0.00002 -0.00036 2.07197 R43 5.49674 0.00067 0.01888 -0.02394 -0.00522 5.49152 R44 2.71466 -0.00153 0.00019 -0.00370 -0.00351 2.71115 R45 1.85968 -0.00019 -0.00012 -0.00103 -0.00115 1.85853 R46 1.83304 -0.00002 0.00013 -0.00033 -0.00020 1.83284 R47 2.50278 0.00195 0.00128 0.00186 0.00314 2.50592 R48 2.31131 -0.00048 -0.00031 0.00007 -0.00023 2.31108 R49 2.73890 0.00047 0.00038 0.00101 0.00139 2.74029 R50 2.91212 0.00201 0.00142 0.00324 0.00467 2.91679 R51 2.06900 0.00040 -0.00062 0.00123 0.00061 2.06961 R52 2.70763 0.00020 -0.00183 0.00195 0.00004 2.70767 R53 2.90594 0.00064 -0.00098 0.00187 0.00089 2.90683 R54 2.93576 0.00097 0.00134 0.00180 0.00314 2.93890 R55 2.06649 0.00009 -0.00005 0.00003 -0.00003 2.06646 R56 2.73769 -0.00087 -0.00171 -0.00158 -0.00338 2.73431 R57 2.62989 0.00041 0.00065 0.00377 0.00442 2.63431 R58 2.89612 -0.00084 0.00133 -0.00293 -0.00155 2.89456 R59 2.07909 -0.00021 -0.00049 -0.00010 -0.00059 2.07850 R60 2.66317 0.00015 0.00069 -0.00152 -0.00083 2.66234 R61 2.93838 0.00109 0.00267 0.00328 0.00604 2.94442 R62 2.06440 -0.00003 -0.00010 0.00040 0.00030 2.06470 R63 2.70626 -0.00010 -0.00142 0.00039 -0.00103 2.70523 R64 2.05068 0.00054 0.00074 0.00077 0.00151 2.05219 R65 2.70773 0.00107 0.00021 0.00178 0.00199 2.70972 R66 1.85499 -0.00095 -0.00064 -0.00207 -0.00271 1.85228 R67 1.83698 0.00011 0.00000 -0.00040 -0.00040 1.83658 R68 2.49636 0.00064 0.00399 0.00128 0.00527 2.50163 R69 2.31779 -0.00105 -0.00113 -0.00117 -0.00230 2.31548 R70 2.73756 0.00037 0.00053 -0.00113 -0.00059 2.73697 R71 2.05986 0.00000 0.00000 0.00001 0.00001 2.05987 R72 2.05662 -0.00026 -0.00003 -0.00021 -0.00024 2.05639 R73 2.06183 0.00022 -0.00021 -0.00006 -0.00027 2.06156 R74 2.90949 -0.00205 -0.00466 0.00304 -0.00161 2.90789 R75 2.06766 0.00066 0.00093 0.00161 0.00253 2.07019 R76 2.70095 -0.00194 0.00085 -0.00457 -0.00372 2.69722 R77 2.89384 -0.00190 0.00084 -0.00421 -0.00337 2.89047 R78 2.90694 0.00022 -0.00059 0.00132 0.00072 2.90766 R79 2.06920 -0.00006 -0.00010 0.00020 0.00010 2.06930 R80 2.68216 -0.00074 0.00009 -0.00181 -0.00171 2.68044 R81 2.66861 0.00045 -0.00038 0.00092 0.00054 2.66915 R82 2.91688 0.00006 -0.00026 -0.00038 -0.00064 2.91623 R83 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0.00897 1.73829 D230 -2.51657 0.00012 0.03013 -0.01698 0.01313 -2.50345 D231 -0.41266 0.00025 0.03590 -0.02002 0.01589 -0.39677 D232 -0.30721 -0.00096 0.03410 -0.02836 0.00576 -0.30145 D233 1.73009 -0.00049 0.03005 -0.02017 0.00992 1.74000 D234 -2.44918 -0.00036 0.03582 -0.02321 0.01268 -2.43651 D235 1.55718 0.00012 -0.01430 0.02751 0.01339 1.57057 D236 -0.60071 -0.00006 -0.01950 0.02850 0.00883 -0.59188 D237 -2.67742 -0.00035 -0.01899 0.02661 0.00763 -2.66980 D238 2.59828 -0.00052 0.01808 -0.02415 -0.00609 2.59219 D239 -1.59555 -0.00073 0.02107 -0.02749 -0.00641 -1.60196 D240 0.50774 0.00016 0.02107 -0.02493 -0.00386 0.50388 D241 -0.13419 -0.00077 0.02765 -0.00151 0.02624 -0.10794 D242 3.00034 0.00119 0.01381 0.03339 0.04709 3.04744 D243 -2.76683 -0.00032 -0.03698 0.01571 -0.02128 -2.78811 D244 -0.68964 -0.00008 -0.03750 0.01936 -0.01814 -0.70778 D245 1.46948 -0.00056 -0.03856 0.01582 -0.02274 1.44675 D246 -3.07679 0.00092 0.01277 -0.00721 0.00556 -3.07124 D247 1.12604 0.00011 0.00775 -0.00452 0.00324 1.12928 D248 -0.99225 -0.00002 0.01018 -0.00558 0.00460 -0.98764 D249 1.09483 0.00041 0.01126 -0.00954 0.00169 1.09651 D250 -0.98553 -0.00041 0.00623 -0.00685 -0.00063 -0.98616 D251 -3.10381 -0.00054 0.00866 -0.00791 0.00074 -3.10307 D252 -0.97766 0.00090 0.01528 -0.01376 0.00152 -0.97614 D253 -3.05801 0.00009 0.01025 -0.01107 -0.00080 -3.05881 D254 1.10689 -0.00004 0.01268 -0.01213 0.00057 1.10746 D255 1.04527 0.00089 -0.00310 -0.00170 -0.00480 1.04048 D256 -1.04922 -0.00024 -0.00489 -0.00180 -0.00670 -1.05592 D257 -3.09840 -0.00234 0.00082 -0.01205 -0.01121 -3.10961 D258 -1.88998 -0.00004 -0.16679 0.06650 -0.10032 -1.99030 D259 1.23622 -0.00064 -0.19528 0.06256 -0.13265 1.10357 D260 0.20954 -0.00051 -0.16398 0.05822 -0.10579 0.10374 D261 -2.94745 -0.00111 -0.19247 0.05428 -0.13812 -3.08557 D262 2.27807 0.00038 -0.16929 0.06862 -0.10076 2.17731 D263 -0.87891 -0.00021 -0.19778 0.06468 -0.13309 -1.01200 D264 2.97250 -0.00012 0.00198 -0.00486 -0.00288 2.96962 D265 0.91234 -0.00004 0.00225 -0.00439 -0.00214 0.91020 D266 -1.10749 -0.00008 0.00238 -0.00575 -0.00337 -1.11086 D267 0.94719 -0.00011 0.00240 -0.00604 -0.00363 0.94356 D268 -1.11297 -0.00003 0.00268 -0.00557 -0.00289 -1.11586 D269 -3.13280 -0.00007 0.00281 -0.00693 -0.00412 -3.13692 D270 -1.20423 -0.00016 0.00332 -0.00814 -0.00482 -1.20905 D271 3.01879 -0.00007 0.00359 -0.00767 -0.00408 3.01471 D272 0.99896 -0.00011 0.00372 -0.00903 -0.00531 0.99365 D273 -1.03448 -0.00019 0.00067 0.00732 0.00799 -1.02649 D274 -3.12369 -0.00002 0.00115 0.00742 0.00857 -3.11512 D275 1.05164 -0.00018 -0.00006 0.00906 0.00901 1.06065 D276 -2.90587 -0.00010 -0.00590 0.00512 -0.00077 -2.90665 D277 -0.80747 -0.00014 -0.00497 0.00206 -0.00290 -0.81038 D278 1.23019 0.00023 -0.00391 0.00171 -0.00221 1.22799 D279 -0.89686 0.00044 -0.00130 -0.00223 -0.00353 -0.90039 D280 1.18189 -0.00017 -0.00476 -0.00339 -0.00814 1.17375 D281 -3.05153 -0.00009 -0.00485 -0.00173 -0.00658 -3.05811 D282 1.15172 0.00033 -0.00156 -0.00284 -0.00440 1.14732 D283 -3.05271 -0.00028 -0.00503 -0.00400 -0.00902 -3.06173 D284 -1.00294 -0.00020 -0.00512 -0.00234 -0.00746 -1.01040 D285 -3.07733 0.00038 -0.00122 -0.00196 -0.00318 -3.08051 D286 -0.99857 -0.00023 -0.00469 -0.00311 -0.00780 -1.00637 D287 1.05119 -0.00015 -0.00478 -0.00146 -0.00624 1.04496 D288 -0.88009 -0.00012 -0.01469 0.01592 0.00123 -0.87887 D289 1.29431 -0.00011 -0.01473 0.01530 0.00057 1.29487 D290 -2.91227 -0.00010 -0.01449 0.01547 0.00098 -2.91128 D291 -1.12061 0.00043 -0.00876 0.01036 0.00160 -1.11900 D292 0.92525 -0.00055 -0.00390 0.00831 0.00442 0.92967 D293 3.05407 -0.00032 -0.00771 0.00821 0.00052 3.05459 D294 3.08433 0.00063 -0.00733 0.01215 0.00481 3.08914 D295 -1.15300 -0.00035 -0.00247 0.01009 0.00763 -1.14537 D296 0.97582 -0.00012 -0.00627 0.01000 0.00373 0.97955 D297 1.06415 0.00049 -0.00741 0.01221 0.00479 1.06894 D298 3.11000 -0.00049 -0.00255 0.01016 0.00761 3.11762 D299 -1.04436 -0.00026 -0.00635 0.01006 0.00371 -1.04065 D300 1.12918 -0.00002 -0.00507 -0.04061 -0.04568 1.08350 D301 -1.02032 -0.00013 -0.00810 -0.03970 -0.04780 -1.06813 D302 -3.07374 0.00011 -0.00557 -0.03967 -0.04524 -3.11899 D303 3.12274 -0.00020 0.00010 -0.01368 -0.01372 3.10901 D304 -0.00381 0.00042 0.02765 -0.00977 0.01802 0.01421 D305 1.03725 0.00004 0.00200 0.00154 0.00353 1.04079 D306 3.12583 0.00001 0.00164 0.00169 0.00333 3.12916 D307 -1.07006 0.00007 0.00179 0.00183 0.00362 -1.06644 Item Value Threshold Converged? Maximum Force 0.003580 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.324583 0.001800 NO RMS Displacement 0.037054 0.001200 NO Predicted change in Energy=-8.900215D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:22:17 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.118187 0.844801 1.488576 2 6 0 -5.351055 -0.222175 -0.512145 3 6 0 -6.094396 0.882634 -1.274271 4 6 0 -7.448261 1.110239 -0.591161 5 6 0 -7.247016 1.256623 0.894865 6 1 0 -6.289097 0.550301 -2.302210 7 1 0 -7.884344 2.036934 -0.990982 8 1 0 -8.015534 1.741536 1.486912 9 1 0 -5.908238 -1.161991 -0.505208 10 8 0 -5.101666 0.198196 0.834675 11 8 0 -4.036982 -0.380905 -0.991206 12 8 0 -5.346491 2.095685 -1.253019 13 1 0 -4.695513 2.062496 -1.975261 14 8 0 -8.239450 -0.021336 -0.964082 15 1 0 -9.024229 -0.053831 -0.394557 16 6 0 -5.756523 0.955660 2.953648 17 8 0 -5.852311 2.147084 3.580511 18 8 0 -5.314775 0.002155 3.546337 19 6 0 -6.275487 3.374122 2.964334 20 1 0 -7.365023 3.464023 3.002036 21 1 0 -5.832038 4.167346 3.567980 22 1 0 -5.937683 3.452949 1.927279 23 6 0 -2.398329 -0.706505 -2.596217 24 6 0 -1.464240 -1.410623 -0.466359 25 6 0 -1.904133 -2.793409 -0.956626 26 6 0 -3.361920 -2.717037 -1.498687 27 6 0 -3.701079 -1.303269 -2.026540 28 1 0 -1.931815 -1.408452 -3.292674 29 1 0 -1.898315 -3.462610 -0.082354 30 1 0 -3.404418 -3.405218 -2.355126 31 1 0 -4.495832 -1.359793 -2.779765 32 1 0 -2.133716 -1.118220 0.352853 33 8 0 -1.522426 -0.428464 -1.498656 34 8 0 -0.165717 -1.428564 0.090995 35 8 0 -1.070826 -3.270059 -1.991096 36 1 0 -0.177704 -3.426942 -1.610342 37 8 0 -4.336821 -3.022069 -0.521121 38 1 0 -4.301876 -3.972189 -0.329421 39 6 0 -2.670176 0.621890 -3.299679 40 8 0 -2.797020 0.450417 -4.608488 41 8 0 -2.809110 1.692444 -2.724994 42 6 0 1.751610 -0.094852 0.515678 43 6 0 3.720746 -1.429674 0.291874 44 6 0 3.287319 -1.549010 -1.196933 45 6 0 1.798642 -1.891443 -1.310074 46 6 0 0.940384 -0.812642 -0.583903 47 1 0 2.347073 0.697077 0.049085 48 1 0 3.876016 -2.362769 -1.645270 49 1 0 1.534790 -1.911142 -2.370147 50 1 0 0.587777 -0.071710 -1.295254 51 1 0 4.039184 -2.394090 0.697210 52 8 0 2.623887 -1.037888 1.150375 53 8 0 4.745980 -0.486661 0.345752 54 8 0 3.462075 -0.340831 -1.900228 55 1 0 4.412364 -0.107198 -1.844288 56 8 0 1.532383 -3.209943 -0.820194 57 1 0 1.334596 -3.134542 0.128349 58 6 0 0.749051 0.621564 1.436420 59 8 0 0.623695 0.446339 2.742574 60 8 0 0.012757 1.438669 0.896446 61 6 0 1.300988 -0.530302 3.570307 62 1 0 0.680674 -0.601452 4.463797 63 1 0 1.364315 -1.495377 3.071525 64 1 0 2.292526 -0.166390 3.843339 65 6 0 7.083009 -0.008915 0.352766 66 6 0 6.774784 1.954950 1.664155 67 6 0 5.647060 1.320650 2.496862 68 6 0 5.801639 -0.214557 2.523711 69 6 0 5.947374 -0.745673 1.084467 70 1 0 8.029224 -0.245721 0.851477 71 1 0 4.699745 1.565464 2.005045 72 1 0 6.706441 -0.469116 3.086315 73 1 0 6.146391 -1.826009 1.109111 74 1 0 6.574666 3.018309 1.495912 75 8 0 6.856742 1.400320 0.361230 76 8 0 7.961084 1.770295 2.408215 77 1 0 8.657236 2.333041 2.033399 78 8 0 5.586327 1.895366 3.782610 79 1 0 6.489857 1.867816 4.141659 80 8 0 4.736808 -0.871539 3.183077 81 1 0 3.923285 -0.675396 2.686304 82 6 0 7.188773 -0.421528 -1.116297 83 8 0 8.340797 -1.063193 -1.340477 84 8 0 6.334060 -0.246917 -1.962597 85 6 0 8.547088 -1.545538 -2.686530 86 1 0 8.525040 -0.712168 -3.391821 87 1 0 9.527579 -2.019530 -2.674537 88 1 0 7.770035 -2.265921 -2.953168 89 6 0 -3.116942 1.620598 -5.402915 90 1 0 -3.084252 1.280961 -6.436509 91 1 0 -4.115318 1.983738 -5.147633 92 1 0 -2.380110 2.405169 -5.223082 93 19 0 -2.548844 1.716760 0.171444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936263 0.0248967 0.0223429 Leave Link 202 at Thu Oct 23 09:22:17 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8821.8975962644 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:22:18 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 792 793 796 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:22:20 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:22:21 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.003135 -0.002694 0.001963 Rot= 1.000000 0.000386 0.000137 0.000099 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85138852620 Leave Link 401 at Thu Oct 23 09:22:39 2014, MaxMem= 1048576000 cpu: 143.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05159721509 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05159721509 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.10D-04 MaxDP=2.57D-02 OVMax= 2.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-04 CP: 1.00D+00 E= -3496.07264199640 Delta-E= -0.021044781312 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07264199640 IErMin= 2 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 1.13D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.501D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=4.32D-03 DE=-2.10D-02 OVMax= 4.87D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 1.06D+00 E= -3496.07255767306 Delta-E= 0.000084323337 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07264199640 IErMin= 3 ErrMin= 4.28D-04 ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 3.15D-04 IDIUse=3 WtCom= 3.26D-01 WtEn= 6.74D-01 Coeff-Com: -0.495D-01 0.648D+00 0.402D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.161D-01 0.591D+00 0.425D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=4.27D-03 DE= 8.43D-05 OVMax= 4.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.08D+00 3.58D-01 E= -3496.07297401031 Delta-E= -0.000416337249 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07297401031 IErMin= 4 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-05 BMatP= 3.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.187D-01 0.199D+00 0.277D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.121D+00 0.879D+00 Coeff: -0.187D-01 0.198D+00 0.277D+00 0.544D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.35D-03 DE=-4.16D-04 OVMax= 1.79D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.59D-06 CP: 1.00D+00 1.08D+00 4.70D-01 5.90D-01 E= -3496.07302719480 Delta-E= -0.000053184487 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07302719480 IErMin= 5 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-06 BMatP= 7.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.573D-01 0.134D+00 0.348D+00 0.468D+00 Coeff: -0.632D-02 0.573D-01 0.134D+00 0.348D+00 0.468D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=2.48D-04 DE=-5.32D-05 OVMax= 3.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.08D+00 4.87D-01 6.89D-01 6.06D-01 E= -3496.07303272311 Delta-E= -0.000005528318 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07303272311 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 7.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-03-0.213D-02 0.239D-01 0.864D-01 0.195D+00 0.697D+00 Coeff: -0.437D-03-0.213D-02 0.239D-01 0.864D-01 0.195D+00 0.697D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=7.97D-05 DE=-5.53D-06 OVMax= 9.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 1.08D+00 4.91D-01 7.02D-01 6.31D-01 CP: 7.56D-01 E= -3496.07303285421 Delta-E= -0.000000131091 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07303285421 IErMin= 7 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.946D-02-0.244D-02 0.957D-02 0.627D-01 0.433D+00 Coeff-Com: 0.506D+00 Coeff: 0.558D-03-0.946D-02-0.244D-02 0.957D-02 0.627D-01 0.433D+00 Coeff: 0.506D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=4.38D-05 DE=-1.31D-07 OVMax= 6.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.08D+00 4.90D-01 7.03D-01 6.50D-01 CP: 8.31D-01 5.51D-01 E= -3496.07303291221 Delta-E= -0.000000058008 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07303291221 IErMin= 8 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.558D-02-0.320D-02-0.526D-03 0.238D-01 0.211D+00 Coeff-Com: 0.307D+00 0.468D+00 Coeff: 0.370D-03-0.558D-02-0.320D-02-0.526D-03 0.238D-01 0.211D+00 Coeff: 0.307D+00 0.468D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=1.86D-05 DE=-5.80D-08 OVMax= 2.92D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.08D+00 4.90D-01 7.04D-01 6.52D-01 CP: 8.40D-01 5.97D-01 6.34D-01 E= -3496.07303291711 Delta-E= -0.000000004895 Rises=F Damp=F DIIS: error= 7.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07303291711 IErMin= 9 ErrMin= 7.99D-07 ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 6.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-04-0.905D-03-0.110D-02-0.221D-02-0.434D-03 0.210D-01 Coeff-Com: 0.612D-01 0.278D+00 0.644D+00 Coeff: 0.745D-04-0.905D-03-0.110D-02-0.221D-02-0.434D-03 0.210D-01 Coeff: 0.612D-01 0.278D+00 0.644D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=5.65D-06 DE=-4.89D-09 OVMax= 9.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.08D+00 4.90D-01 7.04D-01 6.51D-01 CP: 8.43D-01 6.08D-01 7.14D-01 7.29D-01 E= -3496.07303291796 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07303291796 IErMin=10 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.395D-04-0.368D-03-0.126D-02-0.231D-02-0.603D-02 Coeff-Com: 0.916D-02 0.122D+00 0.377D+00 0.502D+00 Coeff: 0.120D-04-0.395D-04-0.368D-03-0.126D-02-0.231D-02-0.603D-02 Coeff: 0.916D-02 0.122D+00 0.377D+00 0.502D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.56D-06 DE=-8.48D-10 OVMax= 3.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 1.00D+00 1.08D+00 4.90D-01 7.04D-01 6.52D-01 CP: 8.43D-01 6.08D-01 7.33D-01 7.79D-01 6.38D-01 E= -3496.07303291786 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07303291796 IErMin=11 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.115D-03-0.712D-04-0.477D-03-0.142D-02-0.710D-02 Coeff-Com: -0.340D-02 0.366D-01 0.146D+00 0.310D+00 0.519D+00 Coeff: -0.365D-05 0.115D-03-0.712D-04-0.477D-03-0.142D-02-0.710D-02 Coeff: -0.340D-02 0.366D-01 0.146D+00 0.310D+00 0.519D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=7.18D-07 DE= 9.09D-11 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -3496.07303292 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470052720612D+03 PE=-2.581589886071D+04 EE= 1.002787551092D+04 Leave Link 502 at Thu Oct 23 09:27:22 2014, MaxMem= 1048576000 cpu: 2259.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:27:23 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:27:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:28:37 2014, MaxMem= 1048576000 cpu: 588.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.70293531D+00 6.59201680D-01-2.39434401D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442618 -0.000020359 0.000461780 2 6 -0.000556803 0.000246205 0.000240500 3 6 -0.000069227 -0.000316377 -0.000155002 4 6 -0.000177379 0.000056275 -0.000426995 5 6 0.000215196 0.000144579 0.000070064 6 1 0.000063472 -0.000234548 0.000268277 7 1 0.000239833 -0.000018893 -0.000082822 8 1 -0.000055257 0.000084044 0.000005837 9 1 0.000226659 0.000029759 0.000015133 10 8 0.000286522 0.000290201 -0.000711850 11 8 -0.000693008 0.000003100 0.000854974 12 8 0.000149322 0.000051039 0.000692733 13 1 0.000468185 0.000043916 -0.000016934 14 8 0.000047503 0.000058493 0.000345872 15 1 -0.000005712 -0.000023161 0.000072956 16 6 0.002234541 0.001378654 -0.000874049 17 8 -0.002520026 -0.000723581 0.000991852 18 8 -0.000251251 -0.000318764 0.000058049 19 6 0.000225716 -0.000469580 -0.000473708 20 1 -0.000045685 0.000030046 -0.000011590 21 1 0.000110099 -0.000066819 -0.000034131 22 1 -0.000001423 0.000052185 0.000357391 23 6 0.001694247 0.000500521 -0.000823571 24 6 -0.000210845 -0.000432261 -0.000310294 25 6 -0.001128846 0.000202061 0.000129282 26 6 -0.000114324 0.000093839 0.000294739 27 6 0.000712379 0.000253174 -0.000077303 28 1 -0.000393212 -0.000012648 -0.000177012 29 1 -0.000119975 -0.000357222 -0.000186444 30 1 -0.000044390 -0.000117381 0.000236911 31 1 0.000435244 0.000315035 -0.000167451 32 1 0.000359486 0.000462621 0.000013363 33 8 -0.001773246 0.000762760 -0.001450745 34 8 0.000359973 -0.000952864 0.000492352 35 8 -0.000355398 -0.000068016 0.000370483 36 1 0.000745409 -0.000708584 -0.000255610 37 8 0.000258612 -0.000409650 -0.000016833 38 1 -0.000062818 -0.000173847 0.000221499 39 6 -0.000282085 0.000657208 0.001712218 40 8 0.000275146 -0.000957950 0.000075350 41 8 -0.000290975 0.000268368 0.000035767 42 6 0.000597430 -0.000842395 -0.000698012 43 6 0.000414117 -0.000122817 0.000063516 44 6 -0.000119117 0.000188093 -0.000456872 45 6 0.000691460 -0.000200189 0.000312838 46 6 -0.000304045 0.000703790 0.000271630 47 1 0.000216360 -0.000201595 0.000012550 48 1 -0.000318446 -0.000216480 0.000175464 49 1 0.000265367 0.000199228 0.000020771 50 1 0.000340320 -0.000378125 -0.000008594 51 1 0.000032599 -0.000081390 0.000006283 52 8 0.000313232 0.000931000 -0.000331890 53 8 -0.001039238 0.000306433 0.000935350 54 8 -0.000932669 0.000039408 0.000810004 55 1 0.000594225 0.000686366 -0.000021228 56 8 -0.001169120 0.000530057 -0.000059362 57 1 0.000193671 -0.000092031 0.000328433 58 6 0.000733808 0.000998484 0.001040745 59 8 -0.000289066 -0.000557583 -0.000431959 60 8 -0.000900882 -0.000534257 -0.001179650 61 6 -0.000379667 -0.000576283 -0.000157262 62 1 0.000149657 0.000069560 0.000083605 63 1 -0.000110725 0.000130997 0.000279021 64 1 0.000216831 0.000134104 0.000119268 65 6 0.000802310 0.001473453 0.000619977 66 6 -0.000429224 0.000424893 -0.000415774 67 6 -0.000160794 -0.000208366 0.000128571 68 6 -0.000252239 -0.000270728 -0.000345519 69 6 -0.000165449 -0.000048922 -0.000324488 70 1 -0.000237392 -0.000050605 -0.000067044 71 1 0.000056112 0.000022474 0.000040252 72 1 0.000003264 -0.000277045 -0.000183125 73 1 0.000049416 -0.000016377 -0.000073406 74 1 -0.000046418 -0.000090247 0.000001307 75 8 0.000430175 -0.000323472 0.000021531 76 8 0.000121549 -0.000315583 0.000239020 77 1 0.000014937 0.000054683 -0.000102751 78 8 0.000051224 0.000251972 -0.000256484 79 1 0.000073249 -0.000148865 0.000185853 80 8 -0.000013496 0.000614500 0.000512752 81 1 -0.000022409 -0.000422679 -0.000903307 82 6 -0.001654895 -0.002983713 0.001637178 83 8 -0.000105296 0.000942126 -0.000399732 84 8 0.001844872 0.001080860 -0.001762114 85 6 0.000136075 -0.000036644 -0.000174300 86 1 0.000081747 0.000050796 -0.000006906 87 1 -0.000016668 -0.000000991 -0.000071073 88 1 -0.000000056 0.000002336 0.000076898 89 6 -0.000042297 0.000038124 0.000373059 90 1 0.000035765 -0.000095331 0.000120230 91 1 -0.000008281 0.000020376 0.000022593 92 1 0.000091573 -0.000008469 -0.000080235 93 19 0.000653501 -0.000394510 -0.001692648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983713 RMS 0.000575291 Leave Link 716 at Thu Oct 23 09:28:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118787 RMS 0.000530554 Search for a local minimum. Step number 35 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53055D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -4.40D-04 DEPred=-8.90D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 4.14D-01 DXMaxT set to 2.57D+00 ITU= 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 ITU= -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00089 0.00256 0.00346 0.00437 0.00496 Eigenvalues --- 0.00520 0.00554 0.00601 0.00758 0.00800 Eigenvalues --- 0.00889 0.00891 0.01046 0.01108 0.01222 Eigenvalues --- 0.01306 0.01411 0.01427 0.01451 0.01475 Eigenvalues --- 0.01504 0.01512 0.01540 0.01563 0.01594 Eigenvalues --- 0.01597 0.01624 0.01640 0.01687 0.01690 Eigenvalues --- 0.01715 0.01769 0.01940 0.01982 0.02174 Eigenvalues --- 0.02239 0.02272 0.02349 0.02401 0.02536 Eigenvalues --- 0.02704 0.02932 0.03006 0.03062 0.03258 Eigenvalues --- 0.03327 0.03544 0.03669 0.03764 0.04006 Eigenvalues --- 0.04080 0.04190 0.04272 0.04354 0.04428 Eigenvalues --- 0.04518 0.04609 0.04638 0.04712 0.04767 Eigenvalues --- 0.04794 0.04827 0.04904 0.04923 0.04996 Eigenvalues --- 0.05040 0.05142 0.05196 0.05228 0.05331 Eigenvalues --- 0.05400 0.05502 0.05556 0.05628 0.05741 Eigenvalues --- 0.05805 0.05897 0.06021 0.06086 0.06144 Eigenvalues --- 0.06293 0.06434 0.06566 0.06584 0.06651 Eigenvalues --- 0.06698 0.06799 0.06992 0.07044 0.07062 Eigenvalues --- 0.07075 0.07149 0.07177 0.07268 0.07371 Eigenvalues --- 0.07494 0.07626 0.07873 0.07916 0.07995 Eigenvalues --- 0.08122 0.08322 0.08517 0.08810 0.08829 Eigenvalues --- 0.09170 0.09473 0.09857 0.10267 0.10355 Eigenvalues --- 0.10380 0.10470 0.10790 0.10800 0.10883 Eigenvalues --- 0.10949 0.11119 0.11595 0.11938 0.12274 Eigenvalues --- 0.12615 0.12839 0.13576 0.14036 0.14383 Eigenvalues --- 0.14758 0.15035 0.15110 0.15238 0.15588 Eigenvalues --- 0.15908 0.15934 0.15978 0.15993 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16003 0.16018 Eigenvalues --- 0.16025 0.16029 0.16035 0.16087 0.16130 Eigenvalues --- 0.16271 0.16585 0.16615 0.17011 0.17028 Eigenvalues --- 0.17338 0.17630 0.17658 0.18181 0.18612 Eigenvalues --- 0.19157 0.19338 0.19749 0.20013 0.20488 Eigenvalues --- 0.20741 0.20848 0.21475 0.23020 0.23793 Eigenvalues --- 0.24309 0.24627 0.24790 0.24910 0.24991 Eigenvalues --- 0.25037 0.25090 0.25379 0.25485 0.25578 Eigenvalues --- 0.25909 0.26178 0.26508 0.26640 0.26725 Eigenvalues --- 0.26902 0.26981 0.27134 0.27530 0.28087 Eigenvalues --- 0.28135 0.28831 0.28976 0.29290 0.29731 Eigenvalues --- 0.30476 0.30673 0.31370 0.31445 0.31468 Eigenvalues --- 0.31511 0.31603 0.31654 0.31704 0.31738 Eigenvalues --- 0.31771 0.31805 0.31878 0.31897 0.31918 Eigenvalues --- 0.31947 0.31997 0.32034 0.32112 0.32267 Eigenvalues --- 0.32700 0.33581 0.33753 0.34011 0.34067 Eigenvalues --- 0.34086 0.34164 0.34201 0.34224 0.34226 Eigenvalues --- 0.34239 0.34271 0.34379 0.34463 0.34645 Eigenvalues --- 0.35179 0.38115 0.38737 0.39789 0.39978 Eigenvalues --- 0.40322 0.40577 0.41207 0.41363 0.41974 Eigenvalues --- 0.42077 0.42236 0.42670 0.42949 0.43213 Eigenvalues --- 0.43461 0.44111 0.44244 0.44462 0.44602 Eigenvalues --- 0.45095 0.45184 0.45431 0.45625 0.45995 Eigenvalues --- 0.47076 0.48897 0.50936 0.53379 0.53978 Eigenvalues --- 0.54290 0.55310 0.55782 0.56451 0.56907 Eigenvalues --- 0.57364 0.57693 0.57768 0.57944 0.58063 Eigenvalues --- 0.58146 0.61276 0.74907 0.89155 0.94991 Eigenvalues --- 0.96946 0.97099 1.01070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.94812195D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.88D-04 SmlDif= 1.00D-05 RMS Error= 0.1255582802D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.65241 0.25984 0.17317 -0.07836 -0.00706 Iteration 1 RMS(Cart)= 0.04896992 RMS(Int)= 0.00136824 Iteration 2 RMS(Cart)= 0.00214036 RMS(Int)= 0.00010592 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00010588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010588 ITry= 1 IFail=0 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53276 -0.00015 0.00013 0.00011 0.00023 2.53299 R2 2.59037 -0.00001 0.00001 -0.00021 0.00014 2.59052 R3 2.85938 -0.00061 -0.00028 -0.00133 -0.00157 2.85781 R4 2.89936 -0.00094 -0.00160 0.00007 -0.00154 2.89782 R5 2.06470 -0.00014 -0.00038 0.00019 -0.00019 2.06451 R6 2.70754 -0.00076 -0.00100 -0.00161 -0.00259 2.70495 R7 2.66007 -0.00028 -0.00123 0.00136 0.00024 2.66031 R8 2.89776 -0.00009 -0.00068 -0.00043 -0.00108 2.89668 R9 2.07441 -0.00019 -0.00004 -0.00055 -0.00059 2.07382 R10 2.69331 0.00041 0.00025 0.00010 0.00035 2.69366 R11 2.84729 -0.00003 -0.00049 0.00112 0.00066 2.84794 R12 2.07766 -0.00008 0.00035 -0.00060 -0.00025 2.07740 R13 2.70271 -0.00016 0.00038 -0.00063 -0.00025 2.70246 R14 2.04953 0.00008 0.00006 -0.00005 0.00001 2.04953 R15 5.75136 -0.00035 0.01279 0.01617 0.02924 5.78060 R16 2.69609 0.00028 0.00045 0.00000 0.00047 2.69657 R17 5.33375 -0.00058 0.01131 -0.01304 -0.00167 5.33208 R18 1.83849 0.00033 0.00019 0.00051 0.00071 1.83919 R19 1.83342 0.00005 -0.00010 0.00064 0.00054 1.83396 R20 2.55052 -0.00082 -0.00054 -0.00173 -0.00214 2.54838 R21 2.27992 0.00019 0.00005 0.00009 0.00014 2.28006 R22 2.71515 -0.00027 -0.00133 0.00067 -0.00094 2.71420 R23 9.00744 0.00072 0.00941 0.17712 0.18611 9.19354 R24 2.06715 0.00005 -0.00005 0.00015 0.00010 2.06725 R25 2.06166 -0.00003 -0.00006 0.00009 0.00004 2.06169 R26 2.06647 -0.00019 -0.00030 0.00009 -0.00026 2.06621 R27 7.92369 0.00004 0.00150 0.11867 0.12033 8.04402 R28 2.91399 0.00005 0.00016 0.00102 0.00114 2.91513 R29 2.06613 -0.00005 -0.00005 -0.00007 -0.00012 2.06601 R30 2.70512 -0.00173 -0.00274 -0.00156 -0.00431 2.70080 R31 2.88664 -0.00107 -0.00136 -0.00049 -0.00185 2.88479 R32 2.89441 0.00069 0.00047 -0.00017 0.00028 2.89469 R33 2.07423 -0.00009 0.00001 -0.00034 -0.00033 2.07390 R34 2.69487 0.00081 0.00045 0.00136 0.00181 2.69668 R35 2.67056 0.00012 0.00050 -0.00062 -0.00012 2.67043 R36 2.94264 -0.00053 -0.00142 -0.00033 -0.00177 2.94088 R37 2.08060 0.00007 0.00005 -0.00021 -0.00016 2.08044 R38 2.66694 0.00041 0.00016 0.00123 0.00140 2.66834 R39 2.92291 0.00068 0.00159 -0.00085 0.00075 2.92366 R40 2.07774 -0.00011 -0.00004 -0.00045 -0.00049 2.07725 R41 2.67188 0.00013 0.00052 -0.00056 -0.00005 2.67184 R42 2.07197 -0.00022 0.00010 -0.00083 -0.00073 2.07124 R43 5.49152 -0.00056 0.00052 -0.01267 -0.01216 5.47936 R44 2.71115 0.00038 0.00092 -0.00215 -0.00122 2.70993 R45 1.85853 0.00069 0.00049 0.00048 0.00097 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D230 -2.50345 0.00012 -0.00866 0.00614 -0.00252 -2.50596 D231 -0.39677 -0.00011 -0.00889 0.00508 -0.00381 -0.40058 D232 -0.30145 0.00094 -0.00557 0.00095 -0.00462 -0.30607 D233 1.74000 0.00032 -0.00779 0.00355 -0.00424 1.73576 D234 -2.43651 0.00009 -0.00803 0.00250 -0.00553 -2.44204 D235 1.57057 -0.00048 -0.00659 -0.00361 -0.01022 1.56035 D236 -0.59188 -0.00005 -0.00380 -0.00067 -0.00445 -0.59633 D237 -2.66980 0.00006 -0.00361 -0.00123 -0.00483 -2.67463 D238 2.59219 0.00065 -0.00162 -0.00793 -0.00955 2.58264 D239 -1.60196 0.00079 -0.00090 -0.00588 -0.00678 -1.60874 D240 0.50388 -0.00045 -0.00199 -0.00594 -0.00793 0.49595 D241 -0.10794 0.00018 -0.01512 0.00366 -0.01147 -0.11942 D242 3.04744 -0.00075 -0.01696 0.00944 -0.00751 3.03992 D243 -2.78811 -0.00026 0.00545 0.00455 0.01000 -2.77811 D244 -0.70778 -0.00022 0.00410 0.00715 0.01126 -0.69652 D245 1.44675 -0.00004 0.00594 0.00569 0.01162 1.45837 D246 -3.07124 -0.00129 -0.00099 0.01123 0.01024 -3.06100 D247 1.12928 0.00029 -0.00064 0.01116 0.01052 1.13980 D248 -0.98764 0.00019 -0.00115 0.00894 0.00778 -0.97986 D249 1.09651 -0.00127 0.00048 0.00370 0.00418 1.10070 D250 -0.98616 0.00032 0.00083 0.00363 0.00447 -0.98169 D251 -3.10307 0.00021 0.00032 0.00140 0.00173 -3.10135 D252 -0.97614 -0.00165 0.00059 0.00763 0.00822 -0.96791 D253 -3.05881 -0.00006 0.00095 0.00756 0.00851 -3.05030 D254 1.10746 -0.00017 0.00044 0.00533 0.00577 1.11323 D255 1.04048 -0.00089 0.00226 -0.00818 -0.00591 1.03457 D256 -1.05592 -0.00002 0.00287 -0.01132 -0.00845 -1.06437 D257 -3.10961 0.00124 0.00489 -0.02171 -0.01682 -3.12643 D258 -1.99030 -0.00025 0.03544 0.06618 0.10163 -1.88867 D259 1.10357 0.00141 0.04919 0.06940 0.11858 1.22215 D260 0.10374 -0.00058 0.03762 0.05876 0.09639 0.20013 D261 -3.08557 0.00107 0.05137 0.06198 0.11334 -2.97223 D262 2.17731 -0.00086 0.03535 0.06966 0.10502 2.28234 D263 -1.01200 0.00080 0.04910 0.07288 0.12198 -0.89003 D264 2.96962 0.00010 0.00075 -0.00014 0.00061 2.97023 D265 0.91020 0.00003 0.00040 -0.00140 -0.00100 0.90920 D266 -1.11086 0.00004 0.00117 -0.00169 -0.00052 -1.11138 D267 0.94356 -0.00013 0.00113 -0.00087 0.00026 0.94383 D268 -1.11586 -0.00020 0.00078 -0.00213 -0.00134 -1.11720 D269 -3.13692 -0.00019 0.00155 -0.00241 -0.00086 -3.13778 D270 -1.20905 0.00012 0.00165 -0.00093 0.00072 -1.20833 D271 3.01471 0.00005 0.00130 -0.00219 -0.00088 3.01383 D272 0.99365 0.00006 0.00207 -0.00247 -0.00040 0.99325 D273 -1.02649 0.00043 -0.00354 0.00583 0.00229 -1.02421 D274 -3.11512 0.00015 -0.00372 0.00562 0.00190 -3.11322 D275 1.06065 0.00008 -0.00399 0.00582 0.00182 1.06247 D276 -2.90665 0.00003 0.00023 0.00302 0.00325 -2.90340 D277 -0.81038 0.00000 0.00113 0.00196 0.00309 -0.80728 D278 1.22799 -0.00007 0.00086 0.00190 0.00276 1.23075 D279 -0.90039 -0.00056 0.00267 -0.00211 0.00056 -0.89983 D280 1.17375 -0.00028 0.00413 -0.00411 0.00002 1.17377 D281 -3.05811 0.00000 0.00312 0.00022 0.00333 -3.05478 D282 1.14732 -0.00041 0.00306 -0.00170 0.00136 1.14868 D283 -3.06173 -0.00013 0.00452 -0.00370 0.00082 -3.06091 D284 -1.01040 0.00015 0.00351 0.00063 0.00414 -1.00627 D285 -3.08051 -0.00029 0.00237 -0.00028 0.00208 -3.07842 D286 -1.00637 0.00000 0.00383 -0.00228 0.00154 -1.00482 D287 1.04496 0.00028 0.00281 0.00205 0.00486 1.04982 D288 -0.87887 0.00010 -0.00184 -0.00232 -0.00417 -0.88303 D289 1.29487 -0.00034 -0.00118 -0.00426 -0.00544 1.28943 D290 -2.91128 -0.00010 -0.00150 -0.00233 -0.00384 -2.91512 D291 -1.11900 -0.00145 -0.00270 -0.00032 -0.00302 -1.12202 D292 0.92967 0.00058 -0.00325 0.00090 -0.00236 0.92731 D293 3.05459 0.00008 -0.00194 0.00157 -0.00037 3.05422 D294 3.08914 -0.00143 -0.00387 0.00090 -0.00297 3.08617 D295 -1.14537 0.00060 -0.00443 0.00213 -0.00230 -1.14767 D296 0.97955 0.00010 -0.00312 0.00280 -0.00032 0.97923 D297 1.06894 -0.00144 -0.00374 0.00051 -0.00323 1.06572 D298 3.11762 0.00058 -0.00430 0.00174 -0.00256 3.11505 D299 -1.04065 0.00008 -0.00299 0.00241 -0.00058 -1.04123 D300 1.08350 0.00048 0.01936 0.02625 0.04561 1.12910 D301 -1.06813 0.00053 0.01958 0.02758 0.04716 -1.02097 D302 -3.11899 0.00048 0.01890 0.02920 0.04809 -3.07089 D303 3.10901 0.00105 0.00682 0.00117 0.00802 3.11704 D304 0.01421 -0.00071 -0.00667 -0.00186 -0.00856 0.00565 D305 1.04079 0.00005 -0.00143 0.00281 0.00138 1.04216 D306 3.12916 0.00003 -0.00135 0.00267 0.00132 3.13048 D307 -1.06644 0.00002 -0.00145 0.00297 0.00152 -1.06492 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.441054 0.001800 NO RMS Displacement 0.049412 0.001200 NO Predicted change in Energy=-4.715024D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:28:37 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.133613 0.840441 1.477896 2 6 0 -5.345700 -0.225108 -0.511444 3 6 0 -6.079457 0.878215 -1.283311 4 6 0 -7.441526 1.103368 -0.617188 5 6 0 -7.257610 1.247581 0.871646 6 1 0 -6.259548 0.547068 -2.313961 7 1 0 -7.873186 2.029996 -1.021567 8 1 0 -8.037269 1.723748 1.456180 9 1 0 -5.903157 -1.164629 -0.502721 10 8 0 -5.104836 0.204570 0.832531 11 8 0 -4.028581 -0.388374 -0.980891 12 8 0 -5.331940 2.091310 -1.245250 13 1 0 -4.670750 2.062938 -1.958873 14 8 0 -8.224578 -0.031041 -0.998078 15 1 0 -9.047498 -0.028842 -0.483637 16 6 0 -5.796296 0.942280 2.948561 17 8 0 -5.953495 2.116185 3.593391 18 8 0 -5.347615 -0.009927 3.538273 19 6 0 -6.363165 3.346749 2.976281 20 1 0 -7.454031 3.428709 2.974034 21 1 0 -5.948542 4.136059 3.605057 22 1 0 -5.987724 3.440899 1.953692 23 6 0 -2.393228 -0.710246 -2.594962 24 6 0 -1.447874 -1.407278 -0.469161 25 6 0 -1.884415 -2.792772 -0.955223 26 6 0 -3.346482 -2.722005 -1.483662 27 6 0 -3.690863 -1.310741 -2.015977 28 1 0 -1.932250 -1.410439 -3.296749 29 1 0 -1.868754 -3.462119 -0.081289 30 1 0 -3.395818 -3.415035 -2.335479 31 1 0 -4.486193 -1.371480 -2.767702 32 1 0 -2.114961 -1.114809 0.351741 33 8 0 -1.513339 -0.427656 -1.504749 34 8 0 -0.148129 -1.417999 0.085356 35 8 0 -1.059430 -3.266536 -1.998658 36 1 0 -0.158515 -3.419694 -1.633748 37 8 0 -4.310924 -3.023705 -0.494788 38 1 0 -4.272288 -3.972646 -0.297037 39 6 0 -2.677721 0.616351 -3.294680 40 8 0 -2.831644 0.437044 -4.599372 41 8 0 -2.806791 1.689676 -2.722766 42 6 0 1.762220 -0.075824 0.520041 43 6 0 3.734380 -1.400472 0.265888 44 6 0 3.293848 -1.479414 -1.223511 45 6 0 1.809309 -1.837572 -1.334149 46 6 0 0.947464 -0.780699 -0.585446 47 1 0 2.353831 0.723920 0.061360 48 1 0 3.888835 -2.271742 -1.700348 49 1 0 1.537169 -1.844088 -2.392069 50 1 0 0.585438 -0.031582 -1.282937 51 1 0 4.051066 -2.375772 0.646211 52 8 0 2.641635 -1.023986 1.137401 53 8 0 4.762368 -0.464020 0.337666 54 8 0 3.445124 -0.245091 -1.886346 55 1 0 4.389438 0.011401 -1.824012 56 8 0 1.558757 -3.164475 -0.857321 57 1 0 1.372989 -3.102475 0.094909 58 6 0 0.759937 0.625830 1.454253 59 8 0 0.665557 0.464691 2.763843 60 8 0 -0.004568 1.419116 0.917711 61 6 0 1.372409 -0.489949 3.593491 62 1 0 0.765157 -0.564682 4.495593 63 1 0 1.450857 -1.458611 3.104905 64 1 0 2.359021 -0.101544 3.851209 65 6 0 7.104311 -0.010986 0.358068 66 6 0 6.811902 1.945636 1.682524 67 6 0 5.670711 1.319313 2.503234 68 6 0 5.807476 -0.217722 2.520935 69 6 0 5.957924 -0.739544 1.080836 70 1 0 8.046161 -0.269254 0.854084 71 1 0 4.729895 1.579706 2.007451 72 1 0 6.705009 -0.486751 3.088027 73 1 0 6.144779 -1.822028 1.098356 74 1 0 6.625857 3.012266 1.520311 75 8 0 6.897490 1.399581 0.376496 76 8 0 7.990667 1.740906 2.434153 77 1 0 8.695593 2.299959 2.069953 78 8 0 5.609406 1.886188 3.792535 79 1 0 6.509773 1.841146 4.158160 80 8 0 4.729438 -0.868922 3.164149 81 1 0 3.930217 -0.694564 2.635973 82 6 0 7.192705 -0.418137 -1.112817 83 8 0 8.269202 -1.185018 -1.319554 84 8 0 6.390218 -0.124795 -1.977087 85 6 0 8.455598 -1.667697 -2.668494 86 1 0 8.550064 -0.826489 -3.358304 87 1 0 9.373670 -2.252926 -2.640412 88 1 0 7.607883 -2.288402 -2.968485 89 6 0 -3.164134 1.603202 -5.394454 90 1 0 -3.147972 1.257912 -6.426465 91 1 0 -4.158309 1.967909 -5.125258 92 1 0 -2.424006 2.388226 -5.230850 93 19 0 -2.535392 1.719548 0.154262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938550 0.0248482 0.0222863 Leave Link 202 at Thu Oct 23 09:28:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8821.5716436314 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:28:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.91D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 785 792 794 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:28:40 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:28:40 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.003895 0.003060 -0.000214 Rot= 1.000000 -0.000557 0.000200 -0.000304 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85219851007 Leave Link 401 at Thu Oct 23 09:28:59 2014, MaxMem= 1048576000 cpu: 144.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04907013502 DIIS: error= 3.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04907013502 IErMin= 1 ErrMin= 3.33D-03 ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.890 Goal= None Shift= 0.000 GapD= 0.890 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.16D-04 MaxDP=2.60D-02 OVMax= 2.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 1.00D+00 E= -3496.07315427704 Delta-E= -0.024084142022 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07315427704 IErMin= 2 ErrMin= 5.68D-04 ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: -0.568D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D-01 0.106D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=6.87D-03 DE=-2.41D-02 OVMax= 5.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 1.00D+00 1.07D+00 E= -3496.07318077132 Delta-E= -0.000026494276 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07318077132 IErMin= 2 ErrMin= 5.68D-04 ErrMax= 9.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 3.06D-04 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.498D-01 0.634D+00 0.416D+00 Coeff-En: 0.000D+00 0.475D+00 0.525D+00 Coeff: -0.120D-01 0.513D+00 0.499D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=6.04D-03 DE=-2.65D-05 OVMax= 5.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.09D+00 3.16D-01 E= -3496.07344324082 Delta-E= -0.000262469499 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07344324082 IErMin= 4 ErrMin= 5.21D-04 ErrMax= 5.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 3.06D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: -0.179D-01 0.187D+00 0.357D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.285D+00 0.715D+00 Coeff: -0.178D-01 0.186D+00 0.357D+00 0.475D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.74D-03 DE=-2.62D-04 OVMax= 2.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 1.09D+00 5.36D-01 5.54D-01 E= -3496.07356145137 Delta-E= -0.000118210548 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07356145137 IErMin= 5 ErrMin= 7.46D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-02 0.567D-01 0.188D+00 0.304D+00 0.458D+00 Coeff: -0.629D-02 0.567D-01 0.188D+00 0.304D+00 0.458D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=5.17D-04 DE=-1.18D-04 OVMax= 5.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.09D+00 5.46D-01 6.25D-01 6.17D-01 E= -3496.07356668835 Delta-E= -0.000005236980 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07356668835 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.676D-02 0.263D-01 0.602D-01 0.188D+00 0.732D+00 Coeff: 0.145D-04-0.676D-02 0.263D-01 0.602D-01 0.188D+00 0.732D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=1.08D-04 DE=-5.24D-06 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.09D+00 5.53D-01 6.41D-01 6.56D-01 CP: 7.92D-01 E= -3496.07356686286 Delta-E= -0.000000174512 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07356686286 IErMin= 7 ErrMin= 3.49D-06 ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.101D-01-0.419D-02 0.365D-02 0.618D-01 0.411D+00 Coeff-Com: 0.537D+00 Coeff: 0.657D-03-0.101D-01-0.419D-02 0.365D-02 0.618D-01 0.411D+00 Coeff: 0.537D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=2.53D-05 DE=-1.75D-07 OVMax= 3.59D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.09D+00 5.53D-01 6.42D-01 6.74D-01 CP: 8.68D-01 6.28D-01 E= -3496.07356690635 Delta-E= -0.000000043488 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07356690635 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.436D-02-0.380D-02-0.226D-02 0.176D-01 0.150D+00 Coeff-Com: 0.268D+00 0.575D+00 Coeff: 0.313D-03-0.436D-02-0.380D-02-0.226D-02 0.176D-01 0.150D+00 Coeff: 0.268D+00 0.575D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=1.23D-05 DE=-4.35D-08 OVMax= 1.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.09D+00 5.52D-01 6.43D-01 6.77D-01 CP: 8.76D-01 6.83D-01 7.62D-01 E= -3496.07356690827 Delta-E= -0.000000001921 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07356690827 IErMin= 9 ErrMin= 8.33D-07 ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.485D-03-0.162D-02-0.253D-02-0.300D-02 0.256D-02 Coeff-Com: 0.558D-01 0.408D+00 0.541D+00 Coeff: 0.525D-04-0.485D-03-0.162D-02-0.253D-02-0.300D-02 0.256D-02 Coeff: 0.558D-01 0.408D+00 0.541D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=5.74D-06 DE=-1.92D-09 OVMax= 9.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.09D+00 5.53D-01 6.43D-01 6.78D-01 CP: 8.80D-01 6.96D-01 8.66D-01 6.58D-01 E= -3496.07356690926 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07356690926 IErMin=10 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05 0.181D-03-0.538D-03-0.123D-02-0.353D-02-0.139D-01 Coeff-Com: 0.434D-02 0.176D+00 0.315D+00 0.524D+00 Coeff: -0.176D-05 0.181D-03-0.538D-03-0.123D-02-0.353D-02-0.139D-01 Coeff: 0.434D-02 0.176D+00 0.315D+00 0.524D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.48D-06 DE=-9.91D-10 OVMax= 2.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.02D-09 CP: 1.00D+00 1.09D+00 5.53D-01 6.43D-01 6.78D-01 CP: 8.80D-01 6.99D-01 8.89D-01 6.97D-01 6.63D-01 E= -3496.07356690974 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07356690974 IErMin=11 ErrMin= 7.64D-08 ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-05 0.171D-03-0.113D-03-0.411D-03-0.171D-02-0.843D-02 Coeff-Com: -0.472D-02 0.503D-01 0.114D+00 0.304D+00 0.547D+00 Coeff: -0.789D-05 0.171D-03-0.113D-03-0.411D-03-0.171D-02-0.843D-02 Coeff: -0.472D-02 0.503D-01 0.114D+00 0.304D+00 0.547D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=4.77D-07 DE=-4.84D-10 OVMax= 8.87D-07 SCF Done: E(RB3LYP) = -3496.07356691 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470076341059D+03 PE=-2.581521779793D+04 EE= 1.002749624633D+04 Leave Link 502 at Thu Oct 23 09:33:40 2014, MaxMem= 1048576000 cpu: 2240.8 (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 09:33:40 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:33:41 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:34:55 2014, MaxMem= 1048576000 cpu: 590.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74178848D+00 6.13729898D-01-2.44872379D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210211 0.000239533 0.000102370 2 6 0.000110782 0.000275045 0.000343442 3 6 0.000004784 -0.000339257 0.000232996 4 6 -0.000081434 -0.000077661 -0.000129696 5 6 0.000085901 0.000142553 0.000142234 6 1 0.000088296 0.000015752 0.000007534 7 1 0.000031689 -0.000036749 -0.000139249 8 1 -0.000035507 -0.000048648 -0.000042364 9 1 0.000013442 -0.000055172 -0.000034327 10 8 0.000063793 -0.000150319 -0.000316972 11 8 0.000106083 -0.000102836 0.000322700 12 8 0.000221415 0.000236914 -0.000048277 13 1 -0.000072542 -0.000076143 -0.000186446 14 8 -0.000345060 0.000365336 0.000062102 15 1 0.000323148 -0.000112011 0.000115254 16 6 0.000010204 0.000398053 -0.000348522 17 8 -0.002063681 -0.000348177 0.000834971 18 8 0.000672176 -0.000146137 -0.000090695 19 6 0.000429547 0.000076723 -0.000219886 20 1 0.000021893 -0.000034078 0.000088117 21 1 0.000074335 0.000056803 -0.000057767 22 1 0.000031869 0.000025731 0.000355552 23 6 0.000542736 0.000548138 -0.000180218 24 6 -0.000056204 -0.000166772 0.000021161 25 6 -0.000185374 0.000066748 0.000185793 26 6 -0.000074059 -0.000034126 0.000061618 27 6 0.000131060 0.000214515 -0.000102469 28 1 -0.000095815 -0.000036387 -0.000008219 29 1 0.000055960 -0.000339318 -0.000145255 30 1 -0.000063420 -0.000182528 0.000102732 31 1 0.000072669 0.000211855 -0.000155978 32 1 -0.000005257 0.000436585 -0.000186214 33 8 -0.000851496 0.000211970 -0.000486222 34 8 0.000638290 -0.000929422 -0.000088317 35 8 -0.000139192 -0.000168569 0.000307922 36 1 -0.000080666 0.000088583 0.000193974 37 8 0.000193626 -0.000170879 -0.000086407 38 1 0.000006222 0.000027827 0.000043347 39 6 -0.000688096 0.000099312 0.000945269 40 8 0.000408026 -0.000346251 -0.000189106 41 8 -0.000081590 0.000254849 0.000035900 42 6 -0.000446511 0.000110894 0.000003974 43 6 -0.000243529 -0.000337478 -0.000607741 44 6 0.000055370 -0.000381550 0.000638376 45 6 0.000046472 -0.000926053 0.000716029 46 6 -0.000101001 0.001096216 0.000734970 47 1 -0.000124897 -0.000219701 0.000109181 48 1 0.000117793 0.000091244 -0.000073815 49 1 0.000170092 -0.000222705 -0.000119003 50 1 0.000255982 -0.000128943 0.000223057 51 1 -0.000124876 -0.000145170 -0.000145424 52 8 0.000156042 0.000249307 -0.000635813 53 8 -0.000471071 0.000671479 0.000094881 54 8 0.000878316 0.000402415 -0.000011653 55 1 0.000144968 -0.000261624 -0.000130584 56 8 -0.000073577 0.000359185 -0.000676616 57 1 0.000046235 0.000066454 -0.000031993 58 6 0.000904316 0.000169193 0.000645103 59 8 -0.000768193 -0.000442155 -0.000334210 60 8 -0.000455946 0.000111243 -0.000640148 61 6 0.000242429 0.000038606 0.000123709 62 1 -0.000046106 0.000096791 -0.000051146 63 1 -0.000243489 -0.000095196 -0.000027635 64 1 0.000177056 -0.000034108 -0.000103239 65 6 -0.000214782 0.000960578 0.000097625 66 6 -0.000236427 0.000177081 -0.000392349 67 6 -0.000026663 -0.000007724 0.000243003 68 6 -0.000446093 -0.000235992 -0.000268769 69 6 0.000479806 -0.000368273 0.000092016 70 1 -0.000066135 0.000057424 -0.000129399 71 1 -0.000041070 -0.000046179 0.000041901 72 1 0.000080644 -0.000204647 -0.000023977 73 1 0.000165350 -0.000040394 -0.000097355 74 1 -0.000034857 0.000028950 0.000068597 75 8 0.000401480 -0.000414870 0.000401404 76 8 0.000157272 -0.000131342 0.000128229 77 1 -0.000082648 -0.000065434 -0.000040576 78 8 0.000071828 0.000123491 -0.000146383 79 1 -0.000052743 -0.000062804 0.000097191 80 8 -0.000017345 0.000611574 0.000541550 81 1 -0.000056776 -0.000045208 -0.000014638 82 6 -0.000950228 -0.000076827 -0.000334304 83 8 0.000468410 -0.000045657 -0.000451228 84 8 0.000516145 -0.000172933 0.000112059 85 6 -0.000099904 -0.000074508 0.000099104 86 1 0.000024616 0.000050119 0.000001810 87 1 0.000009225 -0.000005365 -0.000022419 88 1 0.000010271 0.000002649 -0.000042419 89 6 -0.000081912 0.000023833 0.000254066 90 1 -0.000005577 -0.000063909 0.000030394 91 1 0.000024450 0.000030535 0.000019696 92 1 0.000051714 0.000011980 -0.000067931 93 19 0.000227302 -0.000375878 -0.001159538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063681 RMS 0.000331733 Leave Link 716 at Thu Oct 23 09:34:55 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 0.001749828 RMS 0.000243740 Search for a local minimum. Step number 36 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24374D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 DE= -5.34D-04 DEPred=-4.72D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 4.3261D+00 1.3445D+00 Trust test= 1.13D+00 RLast= 4.48D-01 DXMaxT set to 2.57D+00 ITU= 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 ITU= 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00078 0.00236 0.00349 0.00383 0.00491 Eigenvalues --- 0.00523 0.00554 0.00622 0.00728 0.00787 Eigenvalues --- 0.00870 0.00882 0.01014 0.01106 0.01193 Eigenvalues --- 0.01287 0.01369 0.01427 0.01457 0.01477 Eigenvalues --- 0.01503 0.01526 0.01530 0.01564 0.01589 Eigenvalues --- 0.01600 0.01603 0.01639 0.01673 0.01687 Eigenvalues --- 0.01714 0.01793 0.01976 0.02003 0.02153 Eigenvalues --- 0.02238 0.02242 0.02311 0.02350 0.02534 Eigenvalues --- 0.02710 0.02927 0.03001 0.03065 0.03257 Eigenvalues --- 0.03337 0.03542 0.03665 0.03788 0.03983 Eigenvalues --- 0.04089 0.04161 0.04276 0.04355 0.04426 Eigenvalues --- 0.04517 0.04613 0.04658 0.04712 0.04772 Eigenvalues --- 0.04803 0.04829 0.04921 0.04939 0.05008 Eigenvalues --- 0.05049 0.05166 0.05213 0.05230 0.05364 Eigenvalues --- 0.05429 0.05513 0.05565 0.05655 0.05757 Eigenvalues --- 0.05805 0.05897 0.06001 0.06129 0.06153 Eigenvalues --- 0.06304 0.06470 0.06567 0.06578 0.06655 Eigenvalues --- 0.06705 0.06805 0.06991 0.07036 0.07049 Eigenvalues --- 0.07071 0.07157 0.07201 0.07309 0.07365 Eigenvalues --- 0.07537 0.07622 0.07839 0.07912 0.07980 Eigenvalues --- 0.08045 0.08307 0.08593 0.08688 0.08797 Eigenvalues --- 0.09172 0.09431 0.09920 0.10262 0.10357 Eigenvalues --- 0.10376 0.10465 0.10788 0.10803 0.10920 Eigenvalues --- 0.10957 0.11144 0.11606 0.11890 0.12253 Eigenvalues --- 0.12594 0.12722 0.13571 0.14020 0.14436 Eigenvalues --- 0.14755 0.15018 0.15194 0.15349 0.15649 Eigenvalues --- 0.15908 0.15934 0.15977 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.16002 0.16004 0.16019 Eigenvalues --- 0.16024 0.16035 0.16045 0.16086 0.16134 Eigenvalues --- 0.16263 0.16596 0.16611 0.16996 0.17280 Eigenvalues --- 0.17408 0.17613 0.17727 0.18188 0.18951 Eigenvalues --- 0.19225 0.19417 0.19878 0.19941 0.20538 Eigenvalues --- 0.20762 0.20865 0.21470 0.23111 0.23778 Eigenvalues --- 0.24324 0.24734 0.24810 0.24965 0.25000 Eigenvalues --- 0.25099 0.25150 0.25467 0.25504 0.25889 Eigenvalues --- 0.25999 0.26176 0.26554 0.26710 0.26757 Eigenvalues --- 0.26920 0.27045 0.27246 0.27509 0.28046 Eigenvalues --- 0.28383 0.28806 0.28986 0.29422 0.30061 Eigenvalues --- 0.30481 0.30720 0.31442 0.31450 0.31482 Eigenvalues --- 0.31552 0.31603 0.31653 0.31709 0.31749 Eigenvalues --- 0.31776 0.31821 0.31893 0.31908 0.31930 Eigenvalues --- 0.31950 0.32008 0.32045 0.32113 0.32591 Eigenvalues --- 0.32823 0.33676 0.33835 0.34018 0.34067 Eigenvalues --- 0.34157 0.34199 0.34223 0.34226 0.34237 Eigenvalues --- 0.34270 0.34327 0.34392 0.34464 0.34624 Eigenvalues --- 0.35304 0.37645 0.38932 0.39792 0.39993 Eigenvalues --- 0.40312 0.40571 0.41220 0.41365 0.41973 Eigenvalues --- 0.42060 0.42270 0.42666 0.42968 0.43208 Eigenvalues --- 0.43460 0.44111 0.44206 0.44459 0.44638 Eigenvalues --- 0.45083 0.45262 0.45414 0.45626 0.46004 Eigenvalues --- 0.47331 0.48967 0.51331 0.53367 0.53977 Eigenvalues --- 0.54332 0.55218 0.55797 0.56426 0.56926 Eigenvalues --- 0.57451 0.57699 0.57910 0.58025 0.58146 Eigenvalues --- 0.58215 0.60762 0.77948 0.89179 0.94987 Eigenvalues --- 0.96973 0.97159 1.01054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.01002053D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.19D-04 SmlDif= 1.00D-05 RMS Error= 0.1134973159D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24478 -0.09882 -0.03760 -0.00771 -0.10064 Iteration 1 RMS(Cart)= 0.04284057 RMS(Int)= 0.00288393 Iteration 2 RMS(Cart)= 0.00533859 RMS(Int)= 0.00033205 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00033177 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033177 ITry= 1 IFail=0 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53299 -0.00007 0.00005 0.00003 0.00009 2.53308 R2 2.59052 0.00003 0.00008 0.00126 0.00268 2.59319 R3 2.85781 -0.00023 -0.00048 -0.00133 -0.00113 2.85667 R4 2.89782 -0.00010 0.00032 -0.00041 -0.00011 2.89770 R5 2.06451 0.00004 0.00017 0.00062 0.00079 2.06530 R6 2.70495 -0.00032 -0.00071 -0.00281 -0.00326 2.70170 R7 2.66031 -0.00008 0.00066 0.00111 0.00241 2.66273 R8 2.89668 0.00011 -0.00019 0.00040 0.00035 2.89703 R9 2.07382 -0.00002 -0.00004 -0.00021 -0.00025 2.07358 R10 2.69366 0.00021 -0.00038 0.00027 -0.00011 2.69355 R11 2.84794 0.00003 0.00045 0.00055 0.00117 2.84911 R12 2.07740 0.00001 0.00009 -0.00023 -0.00014 2.07726 R13 2.70246 -0.00023 -0.00032 -0.00153 -0.00184 2.70062 R14 2.04953 -0.00002 0.00000 0.00017 0.00017 2.04971 R15 5.78060 -0.00039 0.01321 -0.01265 0.00119 5.78179 R16 2.69657 -0.00005 -0.00028 -0.00037 -0.00050 2.69606 R17 5.33208 -0.00030 -0.00843 -0.03536 -0.04392 5.28816 R18 1.83919 0.00009 0.00005 0.00061 0.00066 1.83985 R19 1.83396 -0.00021 0.00025 -0.00033 -0.00008 1.83388 R20 2.54838 -0.00009 -0.00045 -0.00145 -0.00093 2.54744 R21 2.28006 0.00032 0.00016 0.00076 0.00092 2.28097 R22 2.71420 -0.00008 -0.00024 -0.00005 -0.00048 2.71373 R23 9.19354 0.00077 0.11547 0.16598 0.27932 9.47286 R24 2.06725 -0.00002 0.00005 0.00014 0.00018 2.06744 R25 2.06169 0.00003 0.00007 0.00020 0.00028 2.06197 R26 2.06621 -0.00010 -0.00009 -0.00009 0.00031 2.06652 R27 8.04402 0.00017 0.07586 0.11719 0.19370 8.23772 R28 2.91513 -0.00014 -0.00006 0.00241 0.00248 2.91761 R29 2.06601 -0.00001 -0.00004 0.00025 0.00021 2.06623 R30 2.70080 -0.00071 0.00043 -0.00490 -0.00448 2.69632 R31 2.88479 -0.00040 -0.00043 -0.00230 -0.00273 2.88206 R32 2.89469 0.00013 0.00004 0.00085 0.00091 2.89560 R33 2.07390 -0.00002 0.00004 0.00007 0.00010 2.07401 R34 2.69668 0.00044 0.00001 0.00228 0.00229 2.69896 R35 2.67043 0.00058 -0.00044 -0.00026 -0.00070 2.66974 R36 2.94088 -0.00004 0.00006 -0.00170 -0.00154 2.93933 R37 2.08044 0.00009 -0.00008 0.00057 0.00049 2.08093 R38 2.66834 -0.00047 0.00037 0.00023 0.00060 2.66893 R39 2.92366 0.00048 0.00018 0.00169 0.00189 2.92555 R40 2.07725 0.00004 -0.00001 0.00019 0.00018 2.07743 R41 2.67184 -0.00014 -0.00034 -0.00095 -0.00129 2.67055 R42 2.07124 0.00004 -0.00002 0.00007 0.00004 2.07128 R43 5.47936 -0.00018 -0.01157 -0.01371 -0.02543 5.45392 R44 2.70993 0.00038 -0.00125 -0.00176 -0.00301 2.70692 R45 1.85950 -0.00001 -0.00004 -0.00006 -0.00010 1.85940 R46 1.83322 -0.00002 0.00003 -0.00010 -0.00007 1.83314 R47 2.50563 -0.00004 -0.00029 -0.00017 -0.00046 2.50517 R48 2.31117 0.00025 0.00025 0.00064 0.00089 2.31205 R49 2.74019 -0.00013 0.00017 0.00018 0.00035 2.74054 R50 2.91703 -0.00118 0.00064 -0.00186 -0.00122 2.91581 R51 2.07008 -0.00027 0.00044 0.00014 0.00058 2.07066 R52 2.70799 -0.00043 0.00023 -0.00241 -0.00217 2.70582 R53 2.90898 -0.00017 0.00091 0.00074 0.00165 2.91063 R54 2.93888 -0.00072 0.00017 -0.00176 -0.00159 2.93729 R55 2.06676 0.00004 -0.00001 0.00057 0.00056 2.06732 R56 2.73545 -0.00011 -0.00001 -0.00215 -0.00214 2.73331 R57 2.63131 0.00018 -0.00004 0.00156 0.00152 2.63282 R58 2.89343 0.00065 -0.00090 0.00282 0.00191 2.89534 R59 2.07798 0.00003 -0.00008 -0.00003 -0.00011 2.07787 R60 2.66297 0.00030 0.00027 0.00211 0.00238 2.66535 R61 2.93991 0.00096 -0.00099 0.00280 0.00179 2.94170 R62 2.06430 0.00007 0.00001 0.00053 0.00054 2.06484 R63 2.70621 -0.00062 0.00035 -0.00175 -0.00140 2.70482 R64 2.05167 -0.00032 -0.00002 -0.00012 -0.00014 2.05153 R65 2.71067 0.00004 0.00032 0.00278 0.00310 2.71377 R66 1.85290 0.00006 -0.00015 -0.00071 -0.00086 1.85203 R67 1.83712 -0.00003 0.00005 0.00004 0.00009 1.83721 R68 2.49980 -0.00029 -0.00008 0.00149 0.00141 2.50121 R69 2.31570 0.00064 -0.00014 0.00007 -0.00008 2.31563 R70 2.73801 0.00002 -0.00022 0.00110 0.00087 2.73888 R71 2.05983 -0.00002 0.00002 0.00000 0.00002 2.05984 R72 2.05553 0.00008 -0.00026 -0.00096 -0.00121 2.05432 R73 2.06204 0.00012 0.00020 0.00105 0.00125 2.06328 R74 2.90760 0.00026 0.00088 0.00176 0.00262 2.91021 R75 2.06993 -0.00013 0.00021 0.00102 0.00123 2.07117 R76 2.69431 -0.00043 -0.00167 -0.00579 -0.00748 2.68683 R77 2.88893 0.00068 -0.00155 0.00048 -0.00107 2.88786 R78 2.90807 0.00003 0.00028 0.00003 0.00033 2.90840 R79 2.06891 0.00003 -0.00003 0.00022 0.00019 2.06909 R80 2.67996 -0.00016 -0.00058 -0.00282 -0.00339 2.67657 R81 2.67003 0.00014 0.00039 0.00144 0.00183 2.67186 R82 2.91624 0.00003 -0.00021 0.00038 0.00019 2.91644 R83 2.06900 0.00001 -0.00009 0.00012 0.00003 2.06904 R84 2.66405 -0.00002 0.00014 0.00032 0.00046 2.66450 R85 2.90847 0.00051 -0.00148 0.00008 -0.00141 2.90706 R86 2.06969 0.00010 -0.00018 0.00035 0.00017 2.06986 R87 2.67245 0.00004 0.00031 0.00070 0.00101 2.67345 R88 2.07611 0.00007 -0.00021 0.00006 -0.00015 2.07597 R89 1.83421 -0.00008 0.00003 -0.00027 -0.00024 1.83397 R90 1.83836 -0.00001 0.00008 -0.00008 0.00000 1.83835 R91 1.84006 0.00005 -0.00005 0.00026 0.00021 1.84027 R92 2.52807 0.00044 0.00013 0.00075 0.00088 2.52895 R93 2.29662 -0.00046 -0.00011 -0.00051 -0.00062 2.29600 R94 2.73022 -0.00004 -0.00016 -0.00038 -0.00054 2.72968 R95 2.06352 0.00004 -0.00004 0.00011 0.00008 2.06359 R96 2.05810 0.00001 0.00000 0.00004 0.00004 2.05814 R97 2.06481 0.00000 0.00008 0.00006 0.00014 2.06495 R98 2.05671 -0.00001 -0.00002 -0.00011 -0.00013 2.05658 R99 2.06479 -0.00001 0.00000 -0.00014 -0.00014 2.06465 R100 2.06216 0.00003 -0.00004 0.00011 0.00007 2.06223 A1 2.16189 -0.00003 -0.00074 -0.00084 -0.00218 2.15972 A2 2.22236 -0.00011 -0.00101 -0.00188 -0.00318 2.21918 A3 1.89829 0.00013 0.00166 0.00233 0.00471 1.90300 A4 1.95910 0.00000 0.00013 0.00299 0.00318 1.96228 A5 1.91468 0.00011 -0.00028 -0.00027 -0.00077 1.91391 A6 1.94258 -0.00011 0.00036 -0.00076 -0.00040 1.94218 A7 1.91401 -0.00006 0.00002 0.00074 0.00070 1.91472 A8 1.96095 0.00002 -0.00066 -0.00216 -0.00292 1.95803 A9 1.76244 0.00004 0.00046 -0.00092 -0.00015 1.76229 A10 1.88823 -0.00005 -0.00067 0.00177 0.00114 1.88937 A11 1.91149 -0.00001 0.00073 0.00084 0.00154 1.91302 A12 1.92618 0.00006 0.00012 -0.00088 -0.00074 1.92544 A13 1.88244 0.00004 -0.00066 0.00000 -0.00065 1.88179 A14 1.90644 0.00011 0.00001 -0.00208 -0.00210 1.90435 A15 1.94759 -0.00014 0.00041 0.00041 0.00082 1.94841 A16 1.91232 0.00001 0.00056 0.00035 0.00112 1.91344 A17 1.88901 -0.00004 0.00001 -0.00201 -0.00204 1.88697 A18 1.82791 0.00020 -0.00161 0.00574 0.00404 1.83195 A19 1.90779 0.00013 0.00026 0.00241 0.00259 1.91038 A20 1.98870 -0.00026 -0.00092 -0.00532 -0.00628 1.98242 A21 1.93442 -0.00003 0.00167 -0.00100 0.00071 1.93513 A22 2.11775 -0.00001 0.00094 0.00087 0.00185 2.11960 A23 2.08564 0.00006 -0.00034 0.00062 0.00016 2.08580 A24 2.07913 -0.00004 -0.00044 -0.00094 -0.00151 2.07762 A25 2.04315 0.00004 -0.00148 -0.00041 -0.00182 2.04133 A26 2.10022 -0.00007 0.01145 0.00873 0.02046 2.12068 A27 1.65271 0.00001 -0.00460 -0.00681 -0.01168 1.64103 A28 2.13919 0.00007 -0.00182 0.00151 -0.00034 2.13886 A29 1.84868 -0.00008 0.00394 0.00139 0.00519 1.85387 A30 2.27768 0.00000 -0.00340 -0.00616 -0.00989 2.26779 A31 1.88797 -0.00027 -0.00004 -0.00072 -0.00076 1.88720 A32 1.89792 -0.00009 0.00038 -0.00014 0.00024 1.89815 A33 2.09166 0.00011 0.00126 0.00049 0.00255 2.09421 A34 2.10030 -0.00019 -0.00073 -0.00120 -0.00253 2.09777 A35 2.09051 0.00008 0.00006 0.00102 0.00049 2.09100 A36 2.18171 -0.00017 0.00019 0.00142 -0.00314 2.17857 A37 1.05768 -0.00030 -0.02007 -0.03960 -0.05961 0.99807 A38 1.53731 -0.00010 -0.00448 -0.00704 -0.01121 1.52610 A39 1.92783 -0.00004 0.00010 -0.00241 -0.00149 1.92634 A40 1.83778 0.00007 0.00042 0.00090 0.00137 1.83915 A41 1.95807 -0.00008 -0.00013 0.00418 0.00232 1.96039 A42 1.90281 0.00001 0.00000 -0.00011 -0.00020 1.90262 A43 1.91138 0.00003 0.00006 -0.00077 -0.00065 1.91073 A44 1.92433 0.00001 -0.00045 -0.00185 -0.00136 1.92297 A45 2.26402 0.00027 0.01704 0.01865 0.03547 2.29949 A46 1.92442 -0.00005 -0.00081 -0.00219 -0.00299 1.92143 A47 1.88446 0.00016 0.00011 0.00105 0.00117 1.88563 A48 1.93216 -0.00033 0.00076 -0.00221 -0.00149 1.93067 A49 1.93553 -0.00009 -0.00015 0.00360 0.00344 1.93897 A50 1.91868 0.00033 -0.00028 0.00095 0.00067 1.91935 A51 1.86769 -0.00003 0.00042 -0.00114 -0.00071 1.86698 A52 1.88091 0.00010 0.00034 0.00569 0.00602 1.88693 A53 1.95796 0.00032 -0.00039 0.00192 0.00148 1.95944 A54 1.96034 -0.00010 -0.00114 -0.01115 -0.01223 1.94812 A55 1.90921 -0.00053 0.00042 -0.00498 -0.00455 1.90466 A56 1.84167 -0.00011 0.00078 0.00473 0.00552 1.84719 A57 1.90940 0.00027 0.00012 0.00396 0.00406 1.91346 A58 1.91172 -0.00013 0.00024 0.00276 0.00301 1.91473 A59 1.86918 0.00030 -0.00036 0.00239 0.00203 1.87121 A60 1.95137 -0.00011 -0.00027 -0.00339 -0.00368 1.94769 A61 1.88658 -0.00005 0.00031 0.00012 0.00041 1.88698 A62 1.88939 0.00024 -0.00052 0.00021 -0.00030 1.88910 A63 1.95444 -0.00025 0.00063 -0.00188 -0.00124 1.95320 A64 1.94704 0.00000 -0.00023 -0.00174 -0.00197 1.94507 A65 1.85108 -0.00005 -0.00012 -0.00034 -0.00048 1.85060 A66 1.97540 -0.00007 0.00041 -0.00121 -0.00078 1.97462 A67 1.87390 0.00018 -0.00033 0.00228 0.00196 1.87586 A68 1.85819 0.00002 -0.00019 0.00147 0.00127 1.85945 A69 1.95718 -0.00006 0.00043 -0.00033 0.00010 1.95727 A70 1.79232 -0.00017 0.00206 0.00393 0.00606 1.79838 A71 1.97439 0.00001 -0.00066 -0.00352 -0.00417 1.97021 A72 1.94076 -0.00006 0.00009 0.00018 0.00023 1.94099 A73 1.87232 0.00021 -0.00062 0.00251 0.00183 1.87415 A74 1.95471 -0.00006 -0.00026 -0.00521 -0.00549 1.94921 A75 1.92511 0.00006 -0.00048 0.00203 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0.66318 D159 0.75521 -0.00008 -0.00177 -0.00680 -0.00859 0.74662 D160 2.71907 -0.00016 0.00000 -0.00239 -0.00237 2.71669 D161 -1.43086 -0.00006 -0.00101 -0.00596 -0.00699 -1.43784 D162 -1.24454 0.00006 -0.00100 0.00260 0.00160 -1.24294 D163 2.89340 0.00010 -0.00083 0.00452 0.00368 2.89708 D164 0.84880 -0.00009 -0.00055 0.00105 0.00049 0.84930 D165 1.04487 -0.00003 -0.00283 0.00949 0.00664 1.05151 D166 0.71870 0.00004 0.00079 0.00800 0.00884 0.72753 D167 1.35808 -0.00011 -0.00901 0.01341 0.00422 1.36230 D168 0.70127 0.00005 0.01150 0.04329 0.05475 0.75603 D169 -1.07915 -0.00001 -0.00252 0.00951 0.00708 -1.07207 D170 -1.40532 0.00006 0.00110 0.00803 0.00927 -1.39605 D171 -0.76594 -0.00009 -0.00871 0.01343 0.00466 -0.76128 D172 -1.42275 0.00008 0.01180 0.04332 0.05519 -1.36756 D173 2.42750 -0.00104 0.00033 -0.04013 -0.03975 2.38775 D174 -1.75493 -0.00100 0.00113 -0.04153 -0.04044 -1.79537 D175 0.37593 -0.00046 -0.00052 -0.04361 -0.04415 0.33178 D176 3.09771 0.00008 -0.00203 0.00681 0.00477 3.10248 D177 0.01003 -0.00004 0.00026 -0.00085 -0.00058 0.00945 D178 3.04896 0.00008 -0.00334 0.01279 0.00945 3.05842 D179 -1.15392 0.00006 -0.00339 0.01320 0.00980 -1.14411 D180 0.96006 0.00013 -0.00352 0.01428 0.01075 0.97081 D181 -2.75935 0.00012 0.00206 -0.01614 -0.01409 -2.77344 D182 1.43431 -0.00006 0.00200 -0.00956 -0.00756 1.42676 D183 -0.68553 -0.00011 0.00360 -0.01116 -0.00756 -0.69309 D184 1.44244 0.00027 0.00312 -0.01764 -0.01451 1.42793 D185 -0.64708 0.00009 0.00307 -0.01106 -0.00797 -0.65506 D186 -2.76693 0.00004 0.00466 -0.01266 -0.00798 -2.77490 D187 -0.76923 -0.00007 0.00046 -0.01786 -0.01741 -0.78664 D188 -2.85875 -0.00025 0.00041 -0.01128 -0.01087 -2.86962 D189 1.30459 -0.00030 0.00200 -0.01288 -0.01088 1.29371 D190 1.25013 0.00002 -0.00358 -0.00062 -0.00422 1.24590 D191 -0.82244 -0.00015 -0.00212 -0.00171 -0.00382 -0.82626 D192 -2.91054 -0.00072 -0.00032 -0.00291 -0.00323 -2.91377 D193 2.17771 -0.00042 0.02281 0.00045 0.02326 2.20097 D194 -0.98130 -0.00003 0.01668 0.00196 0.01864 -0.96267 D195 -2.08356 -0.00046 0.02115 -0.00063 0.02052 -2.06304 D196 1.04061 -0.00007 0.01502 0.00088 0.01590 1.05651 D197 0.03782 -0.00012 0.01966 0.00129 0.02095 0.05877 D198 -3.12119 0.00027 0.01354 0.00279 0.01633 -3.10486 D199 1.53133 -0.00003 -0.00420 0.00745 0.00326 1.53459 D200 -0.54372 -0.00004 -0.00451 0.00718 0.00266 -0.54106 D201 -2.68981 0.00049 -0.00521 0.01085 0.00563 -2.68418 D202 -0.49683 -0.00002 -0.00494 0.00512 0.00020 -0.49664 D203 -2.57189 -0.00003 -0.00525 0.00485 -0.00040 -2.57229 D204 1.56521 0.00050 -0.00595 0.00852 0.00256 1.56778 D205 -2.61531 0.00024 -0.00508 0.00971 0.00465 -2.61066 D206 1.59282 0.00023 -0.00539 0.00944 0.00405 1.59687 D207 -0.55326 0.00075 -0.00609 0.01311 0.00702 -0.54625 D208 -0.62924 -0.00001 0.00425 0.00338 0.00765 -0.62159 D209 -2.73758 0.00009 0.00372 0.00277 0.00650 -2.73107 D210 1.45316 -0.00045 0.00343 0.00246 0.00590 1.45905 D211 -2.34248 0.00029 -0.00229 -0.00329 -0.00560 -2.34808 D212 -0.20476 0.00008 -0.00303 -0.00293 -0.00595 -0.21071 D213 1.80564 0.00020 -0.00238 -0.00343 -0.00580 1.79984 D214 1.01834 -0.00023 0.00525 -0.01857 -0.01334 1.00500 D215 3.10444 -0.00006 0.00525 -0.01831 -0.01307 3.09137 D216 -1.15585 -0.00030 0.00699 -0.02090 -0.01393 -1.16978 D217 3.07671 -0.00008 0.00472 -0.01728 -0.01257 3.06414 D218 -1.12037 0.00009 0.00472 -0.01702 -0.01231 -1.13268 D219 0.90252 -0.00015 0.00646 -0.01961 -0.01317 0.88935 D220 -1.10736 -0.00001 0.00562 -0.01784 -0.01222 -1.11958 D221 0.97874 0.00016 0.00563 -0.01757 -0.01195 0.96678 D222 3.00163 -0.00008 0.00736 -0.02017 -0.01281 2.98882 D223 1.02222 0.00018 0.00069 0.00812 0.00884 1.03106 D224 3.13417 -0.00005 -0.00088 0.01253 0.01162 -3.13739 D225 -1.08098 0.00034 0.00041 0.01158 0.01199 -1.06899 D226 -2.47408 0.00053 -0.00666 0.02224 0.01560 -2.45848 D227 -0.43224 -0.00002 -0.00443 0.02032 0.01589 -0.41635 D228 1.67314 -0.00013 -0.00586 0.02242 0.01656 1.68970 D229 1.73538 0.00048 -0.00783 0.02478 0.01696 1.75235 D230 -2.50596 -0.00006 -0.00560 0.02285 0.01725 -2.48871 D231 -0.40058 -0.00018 -0.00703 0.02496 0.01792 -0.38266 D232 -0.30607 0.00058 -0.00869 0.02896 0.02027 -0.28580 D233 1.73576 0.00004 -0.00646 0.02704 0.02057 1.75633 D234 -2.44204 -0.00008 -0.00789 0.02914 0.02124 -2.42080 D235 1.56035 -0.00004 0.00421 -0.00013 0.00405 1.56439 D236 -0.59633 0.00008 0.00658 -0.00731 -0.00068 -0.59702 D237 -2.67463 -0.00010 0.00642 -0.00448 0.00194 -2.67269 D238 2.58264 -0.00016 -0.00747 -0.01194 -0.01938 2.56326 D239 -1.60874 -0.00023 -0.00682 -0.00895 -0.01580 -1.62454 D240 0.49595 0.00002 -0.00705 -0.00696 -0.01400 0.48194 D241 -0.11942 -0.00010 -0.00299 0.01479 0.01179 -0.10762 D242 3.03992 -0.00049 0.00325 0.01329 0.01654 3.05647 D243 -2.77811 -0.00017 0.00814 -0.02417 -0.01604 -2.79415 D244 -0.69652 -0.00036 0.00940 -0.02263 -0.01323 -0.70975 D245 1.45837 -0.00028 0.00886 -0.02402 -0.01516 1.44321 D246 -3.06100 0.00010 0.00308 0.01606 0.01909 -3.04191 D247 1.13980 0.00005 0.00455 0.01734 0.02186 1.16166 D248 -0.97986 -0.00009 0.00251 0.01348 0.01595 -0.96391 D249 1.10070 0.00019 0.00065 0.01282 0.01348 1.11418 D250 -0.98169 0.00014 0.00212 0.01410 0.01625 -0.96544 D251 -3.10135 0.00000 0.00007 0.01024 0.01035 -3.09100 D252 -0.96791 0.00010 0.00101 0.00903 0.01006 -0.95786 D253 -3.05030 0.00005 0.00248 0.01030 0.01282 -3.03748 D254 1.11323 -0.00009 0.00043 0.00645 0.00692 1.12014 D255 1.03457 -0.00008 -0.00323 -0.00966 -0.01289 1.02168 D256 -1.06437 -0.00009 -0.00452 -0.01098 -0.01548 -1.07985 D257 -3.12643 -0.00007 -0.00973 -0.01533 -0.02508 3.13168 D258 -1.88867 -0.00015 0.05383 -0.01466 0.03910 -1.84957 D259 1.22215 0.00003 0.04597 -0.00635 0.03959 1.26174 D260 0.20013 -0.00011 0.05060 -0.02375 0.02679 0.22692 D261 -2.97223 0.00008 0.04274 -0.01544 0.02728 -2.94495 D262 2.28234 -0.00018 0.05565 -0.01945 0.03627 2.31860 D263 -0.89003 0.00000 0.04779 -0.01114 0.03675 -0.85328 D264 2.97023 0.00002 0.00044 0.00589 0.00634 2.97656 D265 0.90920 0.00002 0.00005 0.00511 0.00516 0.91437 D266 -1.11138 0.00006 0.00000 0.00605 0.00605 -1.10533 D267 0.94383 -0.00008 0.00040 0.00328 0.00370 0.94752 D268 -1.11720 -0.00007 0.00001 0.00251 0.00252 -1.11468 D269 -3.13778 -0.00004 -0.00004 0.00344 0.00341 -3.13437 D270 -1.20833 0.00004 -0.00012 0.00579 0.00569 -1.20265 D271 3.01383 0.00004 -0.00051 0.00502 0.00452 3.01834 D272 0.99325 0.00007 -0.00056 0.00595 0.00540 0.99865 D273 -1.02421 -0.00002 0.00090 0.00087 0.00181 -1.02239 D274 -3.11322 -0.00005 0.00107 -0.00018 0.00091 -3.11231 D275 1.06247 -0.00011 0.00129 -0.00110 0.00022 1.06269 D276 -2.90340 0.00002 0.00253 -0.00141 0.00111 -2.90229 D277 -0.80728 -0.00006 0.00181 -0.00236 -0.00055 -0.80784 D278 1.23075 -0.00005 0.00158 -0.00093 0.00065 1.23140 D279 -0.89983 0.00021 0.00005 0.00290 0.00296 -0.89687 D280 1.17377 -0.00004 0.00130 0.00031 0.00161 1.17538 D281 -3.05478 -0.00033 0.00252 -0.00122 0.00131 -3.05347 D282 1.14868 0.00026 0.00000 0.00267 0.00268 1.15135 D283 -3.06091 0.00001 0.00125 0.00008 0.00133 -3.05958 D284 -1.00627 -0.00028 0.00247 -0.00145 0.00103 -1.00524 D285 -3.07842 0.00024 0.00049 0.00318 0.00368 -3.07474 D286 -1.00482 0.00000 0.00174 0.00059 0.00233 -1.00250 D287 1.04982 -0.00030 0.00296 -0.00094 0.00203 1.05185 D288 -0.88303 -0.00005 0.00369 -0.00637 -0.00268 -0.88571 D289 1.28943 -0.00006 0.00311 -0.00638 -0.00327 1.28616 D290 -2.91512 -0.00007 0.00383 -0.00518 -0.00135 -2.91647 D291 -1.12202 0.00018 0.00067 -0.01277 -0.01210 -1.13412 D292 0.92731 -0.00018 -0.00067 -0.01191 -0.01260 0.91472 D293 3.05422 -0.00005 0.00120 -0.01249 -0.01130 3.04292 D294 3.08617 0.00017 0.00026 -0.01204 -0.01177 3.07440 D295 -1.14767 -0.00020 -0.00108 -0.01118 -0.01227 -1.15995 D296 0.97923 -0.00007 0.00078 -0.01176 -0.01097 0.96826 D297 1.06572 -0.00005 0.00019 -0.01305 -0.01284 1.05287 D298 3.11505 -0.00042 -0.00115 -0.01219 -0.01334 3.10171 D299 -1.04123 -0.00029 0.00072 -0.01277 -0.01204 -1.05327 D300 1.12910 0.00009 0.00243 0.01598 0.01841 1.14751 D301 -1.02097 0.00002 0.00406 0.01368 0.01775 -1.00321 D302 -3.07089 -0.00005 0.00336 0.01463 0.01799 -3.05290 D303 3.11704 0.00010 -0.00873 0.00457 -0.00421 3.11283 D304 0.00565 -0.00009 -0.00109 -0.00364 -0.00469 0.00096 D305 1.04216 0.00004 0.00053 0.00546 0.00599 1.04816 D306 3.13048 -0.00001 0.00058 0.00465 0.00523 3.13572 D307 -1.06492 0.00003 0.00066 0.00537 0.00603 -1.05890 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.319411 0.001800 NO RMS Displacement 0.044664 0.001200 NO Predicted change in Energy=-3.829175D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:34:55 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.131561 0.841220 1.487710 2 6 0 -5.338117 -0.221111 -0.499215 3 6 0 -6.070211 0.878905 -1.277237 4 6 0 -7.432247 1.111454 -0.613160 5 6 0 -7.251772 1.252330 0.877038 6 1 0 -6.251226 0.543885 -2.306333 7 1 0 -7.856736 2.040226 -1.020000 8 1 0 -8.040553 1.713336 1.461658 9 1 0 -5.894295 -1.161793 -0.483985 10 8 0 -5.095323 0.217085 0.839820 11 8 0 -4.020525 -0.389544 -0.969339 12 8 0 -5.321403 2.091257 -1.243269 13 1 0 -4.662623 2.060599 -1.959497 14 8 0 -8.223623 -0.017596 -0.989080 15 1 0 -9.077366 0.033153 -0.530476 16 6 0 -5.820335 0.907836 2.965510 17 8 0 -6.062058 2.040962 3.654592 18 8 0 -5.334368 -0.043732 3.527024 19 6 0 -6.446685 3.292802 3.065374 20 1 0 -7.536826 3.377645 3.029071 21 1 0 -6.052477 4.060232 3.733394 22 1 0 -6.037244 3.421661 2.059580 23 6 0 -2.393340 -0.708168 -2.601487 24 6 0 -1.429141 -1.411740 -0.487849 25 6 0 -1.879734 -2.795262 -0.968191 26 6 0 -3.345875 -2.720190 -1.482144 27 6 0 -3.688537 -1.306124 -2.011030 28 1 0 -1.944783 -1.409731 -3.310097 29 1 0 -1.856729 -3.466593 -0.095616 30 1 0 -3.405360 -3.414197 -2.332639 31 1 0 -4.487024 -1.361567 -2.759847 32 1 0 -2.080442 -1.109970 0.342383 33 8 0 -1.503224 -0.429236 -1.521792 34 8 0 -0.119891 -1.445585 0.041886 35 8 0 -1.066311 -3.270555 -2.020398 36 1 0 -0.154844 -3.405960 -1.675354 37 8 0 -4.300316 -3.018400 -0.483532 38 1 0 -4.262271 -3.966918 -0.283838 39 6 0 -2.681993 0.619275 -3.294717 40 8 0 -2.817658 0.442813 -4.601574 41 8 0 -2.824098 1.691106 -2.722088 42 6 0 1.766995 -0.074121 0.495084 43 6 0 3.748744 -1.387654 0.248119 44 6 0 3.322999 -1.460301 -1.245020 45 6 0 1.839215 -1.819096 -1.375869 46 6 0 0.963400 -0.779441 -0.617367 47 1 0 2.354242 0.732461 0.042069 48 1 0 3.923795 -2.249704 -1.719277 49 1 0 1.579769 -1.806529 -2.437215 50 1 0 0.592251 -0.029234 -1.308753 51 1 0 4.065449 -2.364474 0.625359 52 8 0 2.650355 -1.016541 1.112937 53 8 0 4.771678 -0.445747 0.334787 54 8 0 3.484402 -0.220746 -1.898314 55 1 0 4.429000 0.032254 -1.833255 56 8 0 1.582069 -3.153779 -0.927322 57 1 0 1.383126 -3.107426 0.023187 58 6 0 0.752972 0.618720 1.424633 59 8 0 0.664721 0.472285 2.737127 60 8 0 -0.024434 1.393085 0.879154 61 6 0 1.400131 -0.446738 3.582821 62 1 0 0.803437 -0.513856 4.492545 63 1 0 1.498751 -1.423906 3.116775 64 1 0 2.379681 -0.027405 3.821072 65 6 0 7.117918 -0.007657 0.372288 66 6 0 6.840082 1.958919 1.679080 67 6 0 5.676367 1.359365 2.488402 68 6 0 5.789498 -0.179354 2.525202 69 6 0 5.959021 -0.719426 1.094783 70 1 0 8.054460 -0.282384 0.870947 71 1 0 4.748062 1.629865 1.974728 72 1 0 6.672828 -0.455753 3.110915 73 1 0 6.140827 -1.802433 1.124217 74 1 0 6.675286 3.027767 1.508063 75 8 0 6.937132 1.402590 0.380155 76 8 0 8.004311 1.737064 2.450072 77 1 0 8.723712 2.281399 2.092274 78 8 0 5.604136 1.942006 3.770351 79 1 0 6.497377 1.884959 4.151446 80 8 0 4.689282 -0.804920 3.157385 81 1 0 3.904994 -0.638232 2.604707 82 6 0 7.187886 -0.441051 -1.091486 83 8 0 8.224170 -1.266798 -1.279095 84 8 0 6.405490 -0.119613 -1.963687 85 6 0 8.389743 -1.786619 -2.616594 86 1 0 8.535523 -0.965714 -3.321819 87 1 0 9.273219 -2.421951 -2.571753 88 1 0 7.509961 -2.364299 -2.910389 89 6 0 -3.146025 1.609661 -5.397697 90 1 0 -3.123574 1.263495 -6.429224 91 1 0 -4.141546 1.974236 -5.133650 92 1 0 -2.405885 2.393835 -5.229877 93 19 0 -2.529217 1.716450 0.113107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937321 0.0248367 0.0222501 Leave Link 202 at Thu Oct 23 09:34:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8821.5672696021 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:34:55 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 781 791 793 795 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:34:58 2014, MaxMem= 1048576000 cpu: 23.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:34:58 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.001709 -0.000823 -0.006779 Rot= 1.000000 -0.000274 0.000100 -0.000361 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85326830579 Leave Link 401 at Thu Oct 23 09:35:16 2014, MaxMem= 1048576000 cpu: 144.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06088117701 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06088117701 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-03 BMatP= 6.82D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-04 MaxDP=1.39D-02 OVMax= 1.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 E= -3496.07377835757 Delta-E= -0.012897180563 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07377835757 IErMin= 2 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.82D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.553D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=2.58D-03 DE=-1.29D-02 OVMax= 4.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 1.07D+00 E= -3496.07373505250 Delta-E= 0.000043305077 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07377835757 IErMin= 2 ErrMin= 2.16D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.500D-01 0.660D+00 0.390D+00 Coeff-En: 0.000D+00 0.560D+00 0.440D+00 Coeff: -0.179D-01 0.596D+00 0.422D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.54D-03 DE= 4.33D-05 OVMax= 4.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.09D+00 3.62D-01 E= -3496.07396133716 Delta-E= -0.000226284659 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07396133716 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.189D-01 0.206D+00 0.287D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.153D+00 0.847D+00 Coeff: -0.189D-01 0.205D+00 0.286D+00 0.527D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=8.56D-04 DE=-2.26D-04 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.09D+00 5.00D-01 6.47D-01 E= -3496.07399760575 Delta-E= -0.000036268597 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07399760575 IErMin= 5 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.543D-01 0.132D+00 0.317D+00 0.503D+00 Coeff: -0.595D-02 0.543D-01 0.132D+00 0.317D+00 0.503D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.35D-04 DE=-3.63D-05 OVMax= 2.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.09D+00 5.11D-01 7.10D-01 6.79D-01 E= -3496.07399984651 Delta-E= -0.000002240753 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07399984651 IErMin= 6 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03-0.209D-02 0.247D-01 0.803D-01 0.228D+00 0.669D+00 Coeff: -0.390D-03-0.209D-02 0.247D-01 0.803D-01 0.228D+00 0.669D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=8.25D-05 DE=-2.24D-06 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.28D-01 7.16D-01 CP: 7.21D-01 E= -3496.07399994552 Delta-E= -0.000000099009 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07399994552 IErMin= 7 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.920D-02-0.199D-02 0.921D-02 0.796D-01 0.435D+00 Coeff-Com: 0.486D+00 Coeff: 0.554D-03-0.920D-02-0.199D-02 0.921D-02 0.796D-01 0.435D+00 Coeff: 0.486D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=4.72D-05 DE=-9.90D-08 OVMax= 6.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.31D-01 7.34D-01 CP: 8.22D-01 5.99D-01 E= -3496.07399998967 Delta-E= -0.000000044151 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07399998967 IErMin= 8 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.545D-02-0.401D-02-0.333D-02 0.237D-01 0.197D+00 Coeff-Com: 0.304D+00 0.487D+00 Coeff: 0.382D-03-0.545D-02-0.401D-02-0.333D-02 0.237D-01 0.197D+00 Coeff: 0.304D+00 0.487D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=1.47D-05 DE=-4.42D-08 OVMax= 2.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.09D+00 5.16D-01 7.31D-01 7.40D-01 CP: 8.42D-01 6.51D-01 7.00D-01 E= -3496.07399999440 Delta-E= -0.000000004737 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07399999440 IErMin= 9 ErrMin= 5.41D-07 ErrMax= 5.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-04-0.871D-03-0.174D-02-0.388D-02-0.453D-02 0.139D-01 Coeff-Com: 0.623D-01 0.263D+00 0.672D+00 Coeff: 0.814D-04-0.871D-03-0.174D-02-0.388D-02-0.453D-02 0.139D-01 Coeff: 0.623D-01 0.263D+00 0.672D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=2.96D-06 DE=-4.74D-09 OVMax= 9.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.09D+00 5.17D-01 7.32D-01 7.41D-01 CP: 8.47D-01 6.76D-01 7.88D-01 8.04D-01 E= -3496.07399999532 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07399999532 IErMin=10 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-11 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-05 0.992D-04-0.557D-03-0.181D-02-0.495D-02-0.126D-01 Coeff-Com: 0.323D-02 0.943D-01 0.367D+00 0.556D+00 Coeff: 0.576D-05 0.992D-04-0.557D-03-0.181D-02-0.495D-02-0.126D-01 Coeff: 0.323D-02 0.943D-01 0.367D+00 0.556D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.51D-06 DE=-9.17D-10 OVMax= 3.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 1.09D+00 5.17D-01 7.32D-01 7.41D-01 CP: 8.48D-01 6.80D-01 8.06D-01 8.58D-01 6.92D-01 E= -3496.07399999463 Delta-E= 0.000000000686 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3496.07399999532 IErMin=11 ErrMin= 6.04D-08 ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 8.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-05 0.190D-03-0.106D-03-0.597D-03-0.244D-02-0.959D-02 Coeff-Com: -0.638D-02 0.233D-01 0.137D+00 0.341D+00 0.518D+00 Coeff: -0.799D-05 0.190D-03-0.106D-03-0.597D-03-0.244D-02-0.959D-02 Coeff: -0.638D-02 0.233D-01 0.137D+00 0.341D+00 0.518D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=7.33D-07 DE= 6.86D-10 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -3496.07399999 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470097178560D+03 PE=-2.581529515998D+04 EE= 1.002755671182D+04 Leave Link 502 at Thu Oct 23 09:39:59 2014, MaxMem= 1048576000 cpu: 2249.8 (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 09:39:59 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:39:59 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 09:41:15 2014, MaxMem= 1048576000 cpu: 599.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.74178408D+00 6.29681364D-01-2.47620240D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552972 -0.000225668 -0.000190902 2 6 0.000425314 0.000077986 0.000093246 3 6 -0.000376701 -0.000419510 0.000319934 4 6 0.000068449 0.000443286 0.000322875 5 6 -0.000120077 -0.000026444 -0.000033954 6 1 0.000111852 0.000039596 -0.000091620 7 1 0.000071073 0.000045385 -0.000096916 8 1 0.000074603 -0.000077744 -0.000076839 9 1 -0.000123787 0.000207841 -0.000139874 10 8 -0.000440748 0.000093621 0.000507429 11 8 0.000685748 0.000083268 -0.000032503 12 8 0.000266703 0.000128120 -0.000383572 13 1 -0.000380985 0.000049339 -0.000014246 14 8 -0.000339700 0.000104370 -0.000548988 15 1 0.000396387 -0.000268732 0.000305371 16 6 0.000690668 -0.000161183 -0.000188946 17 8 -0.001822112 -0.000268031 0.000048811 18 8 0.000351478 0.000190505 -0.000123306 19 6 0.000172023 0.000521058 0.000023128 20 1 0.000048687 0.000008924 0.000098640 21 1 0.000031883 0.000108765 -0.000053726 22 1 0.000088635 -0.000258695 0.000599709 23 6 -0.001033051 -0.000148178 0.000580452 24 6 -0.000557179 -0.000221572 0.000104925 25 6 0.000296598 0.000136210 0.000003780 26 6 0.000331718 -0.000004978 -0.000565575 27 6 -0.000369957 -0.000299779 -0.000145938 28 1 0.000082062 0.000170131 0.000090572 29 1 0.000040085 -0.000007176 -0.000065499 30 1 -0.000131945 -0.000053261 0.000067095 31 1 -0.000177516 -0.000024512 0.000002275 32 1 0.000125052 0.000157523 -0.000196759 33 8 0.000171620 -0.000439367 0.000725965 34 8 0.000198801 -0.000118466 0.000352466 35 8 -0.000510756 0.000075110 -0.000162924 36 1 -0.000162295 0.000146493 0.000527970 37 8 -0.000176501 0.000062036 0.000035635 38 1 0.000085722 0.000009816 -0.000068452 39 6 -0.000189661 0.000043184 -0.000652630 40 8 0.000095139 0.000306682 -0.000217211 41 8 0.000175716 -0.000252033 -0.000249090 42 6 -0.000458317 0.000782312 -0.000551979 43 6 -0.000018371 0.000398964 -0.000286875 44 6 0.000435251 0.000585519 0.000284242 45 6 -0.000028459 -0.000651651 -0.000006210 46 6 0.000819261 0.001055646 0.000339393 47 1 0.000011967 -0.000202884 0.000098497 48 1 0.000024797 0.000065377 -0.000172639 49 1 0.000249463 -0.000142290 -0.000028319 50 1 -0.000001895 -0.000178237 0.000409393 51 1 -0.000073005 0.000120893 0.000076125 52 8 -0.000998174 -0.000384730 0.000032107 53 8 0.000260662 -0.000291675 0.000513240 54 8 -0.001033338 -0.000462675 -0.000228096 55 1 0.000379601 -0.000500003 0.000275351 56 8 0.000689992 0.000059351 -0.000408239 57 1 0.000049577 -0.000061168 0.000010958 58 6 0.001946511 -0.000402746 0.001578374 59 8 -0.001397875 -0.000191244 -0.001462970 60 8 -0.000316743 0.000137696 0.000016362 61 6 0.001051936 0.000990388 0.000150475 62 1 -0.000165328 0.000098454 -0.000222852 63 1 -0.000329295 -0.000527974 -0.000324913 64 1 -0.000397156 -0.000398805 0.000113753 65 6 -0.000666309 -0.001532555 0.000780420 66 6 0.000060837 0.000233002 0.000791445 67 6 0.000144241 0.000150513 -0.000019103 68 6 -0.000297354 -0.000138733 0.000375155 69 6 -0.000619327 0.000150871 -0.000005320 70 1 -0.000219197 0.000292725 -0.000485758 71 1 -0.000114779 -0.000205409 0.000058783 72 1 0.000004076 -0.000038920 0.000096212 73 1 0.000046792 -0.000012881 0.000081477 74 1 0.000092154 -0.000048826 0.000041336 75 8 -0.000315889 0.000413358 -0.000733680 76 8 -0.000147304 0.000178648 0.000008209 77 1 0.000111196 -0.000018094 -0.000006561 78 8 0.000062260 -0.000019823 -0.000295661 79 1 -0.000034688 -0.000080156 0.000079627 80 8 0.000833164 0.000556205 0.000279831 81 1 0.000278326 -0.000307548 -0.000244877 82 6 0.001024393 0.001071558 -0.000382088 83 8 0.000069393 -0.000305222 -0.000576032 84 8 0.000791762 -0.000461811 -0.000220768 85 6 -0.000120254 0.000055966 -0.000081912 86 1 0.000012160 -0.000000799 -0.000061797 87 1 -0.000010511 -0.000010303 0.000021491 88 1 0.000024833 0.000011936 -0.000019655 89 6 -0.000063082 -0.000226339 0.000152661 90 1 -0.000075477 0.000095074 -0.000069221 91 1 0.000044822 0.000076116 -0.000020051 92 1 -0.000015537 0.000052681 -0.000058311 93 19 -0.000327775 0.000236329 -0.000201836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946511 RMS 0.000412717 Leave Link 716 at Thu Oct 23 09:41:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642508 RMS 0.000362499 Search for a local minimum. Step number 37 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36250D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 DE= -4.33D-04 DEPred=-3.83D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 4.3261D+00 1.6072D+00 Trust test= 1.13D+00 RLast= 5.36D-01 DXMaxT set to 2.57D+00 ITU= 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 ITU= 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00054 0.00259 0.00329 0.00357 0.00494 Eigenvalues --- 0.00524 0.00553 0.00608 0.00714 0.00770 Eigenvalues --- 0.00833 0.00876 0.01018 0.01107 0.01182 Eigenvalues --- 0.01261 0.01339 0.01430 0.01459 0.01476 Eigenvalues --- 0.01502 0.01517 0.01530 0.01566 0.01583 Eigenvalues --- 0.01597 0.01606 0.01641 0.01672 0.01688 Eigenvalues --- 0.01714 0.01793 0.01965 0.02012 0.02167 Eigenvalues --- 0.02227 0.02234 0.02274 0.02327 0.02537 Eigenvalues --- 0.02732 0.02955 0.03017 0.03060 0.03257 Eigenvalues --- 0.03350 0.03558 0.03721 0.03787 0.03955 Eigenvalues --- 0.04101 0.04137 0.04274 0.04358 0.04420 Eigenvalues --- 0.04539 0.04613 0.04663 0.04702 0.04766 Eigenvalues --- 0.04804 0.04837 0.04924 0.04943 0.05028 Eigenvalues --- 0.05058 0.05170 0.05240 0.05250 0.05402 Eigenvalues --- 0.05437 0.05504 0.05578 0.05668 0.05747 Eigenvalues --- 0.05811 0.05882 0.05983 0.06118 0.06168 Eigenvalues --- 0.06319 0.06462 0.06559 0.06593 0.06667 Eigenvalues --- 0.06698 0.06799 0.06968 0.07045 0.07067 Eigenvalues --- 0.07120 0.07173 0.07226 0.07316 0.07376 Eigenvalues --- 0.07539 0.07617 0.07842 0.07904 0.07999 Eigenvalues --- 0.08147 0.08333 0.08531 0.08579 0.08840 Eigenvalues --- 0.09175 0.09691 0.09927 0.10274 0.10357 Eigenvalues --- 0.10379 0.10515 0.10785 0.10812 0.10938 Eigenvalues --- 0.10973 0.11194 0.11632 0.12116 0.12315 Eigenvalues --- 0.12609 0.13010 0.13586 0.14006 0.14561 Eigenvalues --- 0.14912 0.15102 0.15301 0.15376 0.15796 Eigenvalues --- 0.15933 0.15946 0.15972 0.15996 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16022 Eigenvalues --- 0.16029 0.16036 0.16085 0.16090 0.16160 Eigenvalues --- 0.16268 0.16586 0.16631 0.16995 0.17252 Eigenvalues --- 0.17428 0.17595 0.17869 0.18132 0.18961 Eigenvalues --- 0.19197 0.19425 0.19822 0.20171 0.20745 Eigenvalues --- 0.20776 0.21383 0.21592 0.23094 0.23820 Eigenvalues --- 0.24360 0.24724 0.24843 0.24971 0.25003 Eigenvalues --- 0.25143 0.25165 0.25441 0.25540 0.25873 Eigenvalues --- 0.25957 0.26215 0.26593 0.26713 0.26752 Eigenvalues --- 0.26981 0.27102 0.27349 0.27642 0.28013 Eigenvalues --- 0.28453 0.28857 0.28985 0.29394 0.30120 Eigenvalues --- 0.30725 0.30841 0.31440 0.31458 0.31486 Eigenvalues --- 0.31545 0.31604 0.31658 0.31722 0.31752 Eigenvalues --- 0.31789 0.31823 0.31894 0.31912 0.31932 Eigenvalues --- 0.31950 0.32009 0.32044 0.32113 0.32559 Eigenvalues --- 0.32787 0.33624 0.33762 0.34016 0.34077 Eigenvalues --- 0.34164 0.34197 0.34224 0.34226 0.34239 Eigenvalues --- 0.34271 0.34377 0.34454 0.34462 0.34696 Eigenvalues --- 0.35248 0.37761 0.39066 0.39873 0.40201 Eigenvalues --- 0.40286 0.40575 0.41271 0.41479 0.41989 Eigenvalues --- 0.42027 0.42277 0.42692 0.42978 0.43202 Eigenvalues --- 0.43463 0.44115 0.44320 0.44457 0.44628 Eigenvalues --- 0.45084 0.45272 0.45436 0.45628 0.46011 Eigenvalues --- 0.47860 0.49321 0.51164 0.53293 0.53985 Eigenvalues --- 0.54332 0.55218 0.55871 0.56426 0.56967 Eigenvalues --- 0.57450 0.57702 0.57899 0.58014 0.58096 Eigenvalues --- 0.58185 0.60882 0.77985 0.90862 0.94995 Eigenvalues --- 0.96953 0.97071 1.01073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.54806507D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.62D-04 SmlDif= 1.00D-05 RMS Error= 0.1178044912D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.02794 0.25666 -0.09714 -0.03150 -0.15596 Iteration 1 RMS(Cart)= 0.06530826 RMS(Int)= 0.00718400 Iteration 2 RMS(Cart)= 0.01348776 RMS(Int)= 0.00062056 Iteration 3 RMS(Cart)= 0.00008951 RMS(Int)= 0.00061912 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061912 ITry= 1 IFail=0 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53308 0.00002 0.00007 -0.00004 0.00005 2.53314 R2 2.59319 -0.00065 0.00021 0.00075 0.00364 2.59683 R3 2.85667 -0.00020 -0.00045 -0.00040 0.00038 2.85705 R4 2.89770 0.00022 0.00051 0.00183 0.00228 2.89999 R5 2.06530 -0.00012 0.00024 0.00035 0.00059 2.06589 R6 2.70170 0.00016 -0.00076 -0.00243 -0.00264 2.69906 R7 2.66273 -0.00012 0.00086 0.00155 0.00358 2.66631 R8 2.89703 -0.00020 -0.00010 -0.00055 -0.00041 2.89662 R9 2.07358 0.00006 -0.00008 0.00005 -0.00003 2.07355 R10 2.69355 0.00008 -0.00026 0.00039 0.00013 2.69368 R11 2.84911 -0.00017 0.00060 0.00061 0.00149 2.85060 R12 2.07726 0.00005 -0.00006 0.00039 0.00033 2.07759 R13 2.70062 0.00017 -0.00050 -0.00054 -0.00103 2.69958 R14 2.04971 -0.00013 -0.00002 -0.00009 -0.00012 2.04959 R15 5.78179 -0.00024 0.01073 -0.01669 -0.00471 5.77708 R16 2.69606 -0.00021 -0.00031 -0.00008 -0.00014 2.69593 R17 5.28816 -0.00008 -0.01101 -0.04169 -0.05300 5.23516 R18 1.83985 -0.00025 0.00010 -0.00008 0.00001 1.83987 R19 1.83388 -0.00022 0.00027 -0.00069 -0.00043 1.83346 R20 2.54744 0.00027 -0.00049 -0.00077 0.00087 2.54832 R21 2.28097 -0.00007 0.00013 0.00061 0.00074 2.28171 R22 2.71373 0.00006 -0.00005 -0.00048 -0.00058 2.71314 R23 9.47286 0.00040 0.11154 0.26808 0.37551 9.84837 R24 2.06744 -0.00005 0.00005 -0.00002 0.00004 2.06747 R25 2.06197 0.00005 0.00008 0.00028 0.00036 2.06233 R26 2.06652 -0.00015 -0.00005 -0.00076 0.00028 2.06681 R27 8.23772 0.00030 0.07450 0.19417 0.26985 8.50757 R28 2.91761 -0.00034 -0.00034 0.00263 0.00261 2.92021 R29 2.06623 -0.00013 -0.00004 -0.00043 -0.00047 2.06576 R30 2.69632 0.00106 0.00069 -0.00264 -0.00191 2.69442 R31 2.88206 0.00058 -0.00016 -0.00058 -0.00074 2.88132 R32 2.89560 0.00000 0.00012 -0.00001 0.00014 2.89574 R33 2.07401 -0.00018 -0.00004 -0.00049 -0.00054 2.07347 R34 2.69896 0.00017 0.00018 0.00270 0.00289 2.70185 R35 2.66974 0.00180 -0.00015 0.00072 0.00057 2.67031 R36 2.93933 0.00010 0.00035 -0.00053 -0.00004 2.93929 R37 2.08093 -0.00005 -0.00008 0.00040 0.00032 2.08125 R38 2.66893 -0.00074 0.00032 -0.00122 -0.00090 2.66804 R39 2.92555 -0.00026 -0.00010 -0.00005 -0.00013 2.92542 R40 2.07743 -0.00001 -0.00003 0.00003 0.00000 2.07743 R41 2.67055 0.00002 -0.00051 -0.00081 -0.00132 2.66923 R42 2.07128 0.00013 -0.00010 0.00032 0.00023 2.07151 R43 5.45392 0.00077 -0.00977 -0.01378 -0.02382 5.43010 R44 2.70692 0.00136 -0.00116 -0.00060 -0.00176 2.70515 R45 1.85940 0.00002 -0.00010 0.00009 -0.00001 1.85939 R46 1.83314 -0.00002 0.00001 -0.00013 -0.00012 1.83303 R47 2.50517 0.00018 -0.00001 0.00071 0.00071 2.50587 R48 2.31205 -0.00036 0.00022 0.00024 0.00046 2.31251 R49 2.74054 0.00001 0.00033 0.00029 0.00061 2.74116 R50 2.91581 -0.00037 0.00121 -0.00206 -0.00085 2.91496 R51 2.07066 -0.00018 0.00045 -0.00072 -0.00026 2.07039 R52 2.70582 0.00045 0.00004 -0.00032 -0.00026 2.70556 R53 2.91063 -0.00047 0.00098 0.00075 0.00173 2.91236 R54 2.93729 -0.00013 0.00031 -0.00139 -0.00110 2.93620 R55 2.06732 -0.00010 0.00000 0.00037 0.00037 2.06769 R56 2.73331 0.00107 -0.00053 0.00056 0.00002 2.73333 R57 2.63282 0.00071 0.00035 -0.00003 0.00032 2.63315 R58 2.89534 -0.00036 -0.00089 -0.00019 -0.00107 2.89427 R59 2.07787 0.00004 -0.00020 0.00034 0.00015 2.07801 R60 2.66535 -0.00094 0.00016 0.00007 0.00023 2.66557 R61 2.94170 0.00112 -0.00034 0.00518 0.00483 2.94653 R62 2.06484 -0.00003 -0.00001 0.00053 0.00052 2.06537 R63 2.70482 -0.00025 0.00015 -0.00168 -0.00153 2.70328 R64 2.05153 -0.00038 -0.00005 -0.00111 -0.00116 2.05037 R65 2.71377 0.00058 0.00061 0.00314 0.00375 2.71751 R66 1.85203 0.00026 -0.00045 0.00059 0.00014 1.85218 R67 1.83721 0.00000 0.00004 -0.00003 0.00001 1.83723 R68 2.50121 -0.00165 0.00019 -0.00401 -0.00383 2.49738 R69 2.31563 0.00028 -0.00034 0.00067 0.00033 2.31596 R70 2.73888 -0.00019 -0.00005 0.00034 0.00029 2.73917 R71 2.05984 -0.00010 0.00001 -0.00040 -0.00039 2.05945 R72 2.05432 0.00058 -0.00034 0.00069 0.00035 2.05467 R73 2.06328 -0.00048 0.00017 -0.00001 0.00016 2.06345 R74 2.91021 0.00124 0.00072 0.00452 0.00524 2.91545 R75 2.07117 -0.00048 0.00046 -0.00132 -0.00085 2.07031 R76 2.68683 0.00073 -0.00213 -0.00379 -0.00593 2.68090 R77 2.88786 0.00123 -0.00176 0.00461 0.00285 2.89070 R78 2.90840 -0.00035 0.00031 0.00042 0.00074 2.90914 R79 2.06909 -0.00007 -0.00004 -0.00008 -0.00012 2.06897 R80 2.67657 0.00060 -0.00083 -0.00043 -0.00126 2.67530 R81 2.67186 -0.00006 0.00053 0.00117 0.00170 2.67356 R82 2.91644 -0.00011 -0.00037 0.00047 0.00011 2.91655 R83 2.06904 0.00002 -0.00008 0.00000 -0.00007 2.06896 R84 2.66450 -0.00024 0.00017 -0.00031 -0.00015 2.66436 R85 2.90706 0.00051 -0.00197 0.00024 -0.00173 2.90532 R86 2.06986 0.00006 -0.00015 0.00060 0.00045 2.07031 R87 2.67345 -0.00096 0.00045 -0.00175 -0.00130 2.67215 R88 2.07597 0.00002 -0.00025 0.00025 0.00001 2.07598 R89 1.83397 0.00008 0.00004 -0.00018 -0.00014 1.83382 R90 1.83835 0.00000 0.00008 -0.00004 0.00004 1.83839 R91 1.84027 -0.00014 -0.00005 0.00051 0.00046 1.84073 R92 2.52895 0.00024 0.00006 0.00166 0.00172 2.53066 R93 2.29600 -0.00047 -0.00007 -0.00118 -0.00126 2.29474 R94 2.72968 0.00009 -0.00017 0.00009 -0.00009 2.72959 R95 2.06359 0.00004 -0.00004 0.00020 0.00016 2.06375 R96 2.05814 0.00000 0.00000 0.00001 0.00001 2.05815 R97 2.06495 -0.00002 0.00008 -0.00003 0.00005 2.06500 R98 2.05658 0.00004 -0.00002 0.00001 -0.00001 2.05656 R99 2.06465 -0.00002 -0.00003 -0.00022 -0.00025 2.06440 R100 2.06223 0.00002 -0.00005 0.00014 0.00008 2.06231 A1 2.15972 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2.97960 D265 0.91437 0.00008 0.00019 0.00253 0.00272 0.91709 D266 -1.10533 0.00004 -0.00017 0.00224 0.00207 -1.10326 D267 0.94752 -0.00010 0.00023 -0.00115 -0.00092 0.94660 D268 -1.11468 -0.00007 -0.00012 -0.00111 -0.00123 -1.11591 D269 -3.13437 -0.00010 -0.00048 -0.00140 -0.00188 -3.13625 D270 -1.20265 -0.00008 -0.00023 0.00108 0.00086 -1.20178 D271 3.01834 -0.00004 -0.00058 0.00113 0.00055 3.01889 D272 0.99865 -0.00008 -0.00094 0.00083 -0.00010 0.99855 D273 -1.02239 0.00026 0.00226 0.00551 0.00781 -1.01459 D274 -3.11231 0.00004 0.00233 0.00315 0.00550 -3.10681 D275 1.06269 0.00015 0.00262 0.00290 0.00554 1.06823 D276 -2.90229 0.00003 0.00223 -0.00259 -0.00037 -2.90266 D277 -0.80784 0.00000 0.00132 -0.00377 -0.00244 -0.81028 D278 1.23140 -0.00011 0.00122 -0.00228 -0.00105 1.23035 D279 -0.89687 -0.00031 -0.00137 -0.00547 -0.00684 -0.90371 D280 1.17538 -0.00007 -0.00080 -0.00930 -0.01010 1.16528 D281 -3.05347 -0.00028 0.00092 -0.01160 -0.01067 -3.06414 D282 1.15135 -0.00010 -0.00148 -0.00444 -0.00591 1.14545 D283 -3.05958 0.00014 -0.00090 -0.00827 -0.00917 -3.06876 D284 -1.00524 -0.00007 0.00082 -0.01056 -0.00974 -1.01498 D285 -3.07474 -0.00018 -0.00068 -0.00434 -0.00502 -3.07976 D286 -1.00250 0.00006 -0.00010 -0.00818 -0.00828 -1.01078 D287 1.05185 -0.00015 0.00162 -0.01047 -0.00885 1.04299 D288 -0.88571 -0.00004 0.00357 -0.00746 -0.00388 -0.88959 D289 1.28616 0.00003 0.00256 -0.00814 -0.00559 1.28057 D290 -2.91647 -0.00018 0.00350 -0.00844 -0.00493 -2.92140 D291 -1.13412 0.00031 0.00196 0.01066 0.01262 -1.12151 D292 0.91472 0.00042 0.00082 0.00688 0.00768 0.92239 D293 3.04292 0.00016 0.00217 0.00535 0.00751 3.05043 D294 3.07440 0.00011 0.00201 0.01280 0.01481 3.08921 D295 -1.15995 0.00022 0.00086 0.00901 0.00987 -1.15008 D296 0.96826 -0.00004 0.00221 0.00749 0.00970 0.97796 D297 1.05287 0.00027 0.00182 0.01171 0.01353 1.06640 D298 3.10171 0.00038 0.00067 0.00793 0.00859 3.11030 D299 -1.05327 0.00011 0.00202 0.00640 0.00843 -1.04485 D300 1.14751 0.00026 0.00046 0.04690 0.04736 1.19487 D301 -1.00321 0.00028 0.00204 0.04587 0.04792 -0.95529 D302 -3.05290 0.00022 0.00165 0.04566 0.04731 -3.00559 D303 3.11283 0.00004 -0.00863 0.00144 -0.00722 3.10561 D304 0.00096 -0.00001 -0.00010 0.00149 0.00141 0.00237 D305 1.04816 0.00003 0.00116 0.00576 0.00692 1.05508 D306 3.13572 0.00003 0.00114 0.00529 0.00643 -3.14104 D307 -1.05890 0.00000 0.00126 0.00575 0.00700 -1.05189 Item Value Threshold Converged? Maximum Force 0.002643 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.465520 0.001800 NO RMS Displacement 0.072012 0.001200 NO Predicted change in Energy=-4.012575D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:41:15 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.178598 0.863459 1.456077 2 6 0 -5.332410 -0.181586 -0.514837 3 6 0 -6.042689 0.918122 -1.315564 4 6 0 -7.416918 1.163820 -0.682574 5 6 0 -7.277777 1.284431 0.814619 6 1 0 -6.206447 0.578050 -2.345876 7 1 0 -7.818013 2.101874 -1.092315 8 1 0 -8.091461 1.722170 1.382642 9 1 0 -5.894606 -1.119138 -0.506969 10 8 0 -5.116354 0.261164 0.825790 11 8 0 -4.005342 -0.365133 -0.957532 12 8 0 -5.291616 2.129065 -1.278634 13 1 0 -4.629721 2.098461 -1.991998 14 8 0 -8.209795 0.045922 -1.085599 15 1 0 -9.105985 0.153422 -0.729765 16 6 0 -5.940670 0.872594 2.949094 17 8 0 -6.308401 1.937863 3.689674 18 8 0 -5.428546 -0.081551 3.483158 19 6 0 -6.634771 3.227163 3.148822 20 1 0 -7.717788 3.328547 3.031507 21 1 0 -6.288201 3.950713 3.888674 22 1 0 -6.145026 3.406474 2.187472 23 6 0 -2.359425 -0.694505 -2.576665 24 6 0 -1.407778 -1.408261 -0.459409 25 6 0 -1.881208 -2.785427 -0.936276 26 6 0 -3.342096 -2.697456 -1.462913 27 6 0 -3.666377 -1.281208 -1.997320 28 1 0 -1.914286 -1.401534 -3.281605 29 1 0 -1.871817 -3.454746 -0.061694 30 1 0 -3.401024 -3.394377 -2.311062 31 1 0 -4.455918 -1.329068 -2.756254 32 1 0 -2.044784 -1.090290 0.375479 33 8 0 -1.474114 -0.422253 -1.492656 34 8 0 -0.092443 -1.481032 0.051819 35 8 0 -1.064362 -3.273455 -1.979325 36 1 0 -0.151467 -3.394435 -1.632713 37 8 0 -4.307555 -2.982706 -0.472121 38 1 0 -4.279930 -3.930609 -0.268137 39 6 0 -2.638046 0.630021 -3.278667 40 8 0 -2.813647 0.443593 -4.579751 41 8 0 -2.745504 1.710378 -2.714049 42 6 0 1.790821 -0.112549 0.540314 43 6 0 3.785637 -1.398815 0.255656 44 6 0 3.352103 -1.461104 -1.235103 45 6 0 1.870483 -1.828123 -1.360955 46 6 0 0.991850 -0.798612 -0.586789 47 1 0 2.369419 0.710447 0.106433 48 1 0 3.954432 -2.242412 -1.720861 49 1 0 1.608220 -1.806527 -2.421748 50 1 0 0.622540 -0.036992 -1.265604 51 1 0 4.122821 -2.374934 0.617211 52 8 0 2.685097 -1.061523 1.131537 53 8 0 4.790981 -0.438094 0.344347 54 8 0 3.502212 -0.214664 -1.878172 55 1 0 4.446123 0.042735 -1.819575 56 8 0 1.624820 -3.168592 -0.926017 57 1 0 1.423699 -3.132239 0.024476 58 6 0 0.767903 0.545716 1.486614 59 8 0 0.687850 0.381584 2.795494 60 8 0 -0.016551 1.323544 0.955961 61 6 0 1.449318 -0.529402 3.626964 62 1 0 0.868386 -0.603306 4.546065 63 1 0 1.548608 -1.505120 3.157602 64 1 0 2.428535 -0.100484 3.849388 65 6 0 7.133426 0.032956 0.330339 66 6 0 6.838265 2.008314 1.616426 67 6 0 5.701265 1.394963 2.453646 68 6 0 5.850347 -0.140167 2.509681 69 6 0 5.998550 -0.692560 1.082588 70 1 0 8.081657 -0.221295 0.816622 71 1 0 4.758301 1.637082 1.952756 72 1 0 6.755039 -0.388292 3.075558 73 1 0 6.198489 -1.772311 1.114148 74 1 0 6.648208 3.071302 1.435774 75 8 0 6.929964 1.436950 0.324385 76 8 0 8.018702 1.820768 2.373404 77 1 0 8.720848 2.374845 1.996972 78 8 0 5.638961 1.994482 3.728228 79 1 0 6.538867 1.958881 4.096074 80 8 0 4.782504 -0.779948 3.180434 81 1 0 3.988968 -0.676292 2.625123 82 6 0 7.187395 -0.425926 -1.127907 83 8 0 8.150828 -1.342228 -1.287785 84 8 0 6.446108 -0.058665 -2.016838 85 6 0 8.284548 -1.900191 -2.613377 86 1 0 8.515130 -1.109159 -3.330151 87 1 0 9.104743 -2.613503 -2.545078 88 1 0 7.359101 -2.399388 -2.910793 89 6 0 -3.150213 1.608622 -5.375708 90 1 0 -3.173707 1.251046 -6.403306 91 1 0 -4.127345 1.996107 -5.078260 92 1 0 -2.388532 2.379109 -5.244606 93 19 0 -2.524168 1.716753 0.113258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0935974 0.0246529 0.0221437 Leave Link 202 at Thu Oct 23 09:41:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8808.2363420536 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:41:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.94D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 790 793 795 799 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:41:18 2014, MaxMem= 1048576000 cpu: 23.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:41:18 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.003609 0.001515 -0.001077 Rot= 1.000000 -0.000308 0.000229 -0.000307 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85492653834 Leave Link 401 at Thu Oct 23 09:41:37 2014, MaxMem= 1048576000 cpu: 147.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.04399917545 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.04399917545 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.886 Goal= None Shift= 0.000 GapD= 0.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.48D-04 MaxDP=2.30D-02 OVMax= 3.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.48D-04 CP: 1.00D+00 E= -3496.07367869965 Delta-E= -0.029679524203 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07367869965 IErMin= 2 ErrMin= 3.82D-04 ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 1.55D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.584D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D-01 0.106D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=3.99D-03 DE=-2.97D-02 OVMax= 8.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.32D-05 CP: 1.00D+00 1.08D+00 E= -3496.07371155845 Delta-E= -0.000032858801 Rises=F Damp=F DIIS: error= 5.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07371155845 IErMin= 2 ErrMin= 3.82D-04 ErrMax= 5.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 3.45D-04 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 Coeff-Com: -0.497D-01 0.638D+00 0.412D+00 Coeff-En: 0.000D+00 0.474D+00 0.526D+00 Coeff: -0.146D-01 0.522D+00 0.493D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=4.01D-03 DE=-3.29D-05 OVMax= 7.86D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 1.09D+00 3.34D-01 E= -3496.07404014339 Delta-E= -0.000328584940 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07404014339 IErMin= 2 ErrMin= 3.82D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 3.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.186D-01 0.201D+00 0.346D+00 0.472D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.185D-01 0.200D+00 0.345D+00 0.473D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.02D-03 DE=-3.29D-04 OVMax= 3.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 1.10D+00 5.41D-01 5.83D-01 E= -3496.07416372605 Delta-E= -0.000123582660 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07416372605 IErMin= 5 ErrMin= 9.38D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.540D-01 0.179D+00 0.314D+00 0.459D+00 Coeff: -0.602D-02 0.540D-01 0.179D+00 0.314D+00 0.459D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.53D-04 DE=-1.24D-04 OVMax= 6.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.10D+00 5.51D-01 6.51D-01 6.11D-01 E= -3496.07417073443 Delta-E= -0.000007008373 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07417073443 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-07 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03-0.295D-02 0.374D-01 0.855D-01 0.214D+00 0.666D+00 Coeff: -0.361D-03-0.295D-02 0.374D-01 0.855D-01 0.214D+00 0.666D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.12D-04 DE=-7.01D-06 OVMax= 1.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 1.00D+00 1.10D+00 5.56D-01 6.69D-01 6.61D-01 CP: 7.00D-01 E= -3496.07417102669 Delta-E= -0.000000292266 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07417102669 IErMin= 7 ErrMin= 6.68D-06 ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 4.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.972D-02-0.192D-02 0.946D-02 0.669D-01 0.412D+00 Coeff-Com: 0.523D+00 Coeff: 0.602D-03-0.972D-02-0.192D-02 0.946D-02 0.669D-01 0.412D+00 Coeff: 0.523D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=5.04D-05 DE=-2.92D-07 OVMax= 8.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.10D+00 5.57D-01 6.72D-01 6.76D-01 CP: 8.07D-01 6.51D-01 E= -3496.07417111974 Delta-E= -0.000000093052 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07417111974 IErMin= 8 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.535D-02-0.474D-02-0.262D-02 0.182D-01 0.179D+00 Coeff-Com: 0.308D+00 0.506D+00 Coeff: 0.381D-03-0.535D-02-0.474D-02-0.262D-02 0.182D-01 0.179D+00 Coeff: 0.308D+00 0.506D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.50D-05 DE=-9.31D-08 OVMax= 3.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.10D+00 5.57D-01 6.73D-01 6.79D-01 CP: 8.29D-01 6.97D-01 7.17D-01 E= -3496.07417112883 Delta-E= -0.000000009086 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07417112883 IErMin= 9 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-04-0.879D-03-0.234D-02-0.364D-02-0.435D-02 0.138D-01 Coeff-Com: 0.652D-01 0.292D+00 0.640D+00 Coeff: 0.833D-04-0.879D-03-0.234D-02-0.364D-02-0.435D-02 0.138D-01 Coeff: 0.652D-01 0.292D+00 0.640D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=4.58D-06 DE=-9.09D-09 OVMax= 1.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.10D+00 5.57D-01 6.73D-01 6.80D-01 CP: 8.33D-01 7.18D-01 8.16D-01 7.72D-01 E= -3496.07417113033 Delta-E= -0.000000001497 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07417113033 IErMin=10 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-05 0.140D-03-0.844D-03-0.187D-02-0.477D-02-0.132D-01 Coeff-Com: 0.267D-02 0.113D+00 0.382D+00 0.522D+00 Coeff: 0.397D-05 0.140D-03-0.844D-03-0.187D-02-0.477D-02-0.132D-01 Coeff: 0.267D-02 0.113D+00 0.382D+00 0.522D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.52D-06 DE=-1.50D-09 OVMax= 3.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.10D+00 5.57D-01 6.73D-01 6.80D-01 CP: 8.33D-01 7.23D-01 8.37D-01 8.26D-01 6.43D-01 E= -3496.07417113041 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07417113041 IErMin=11 ErrMin= 7.43D-08 ErrMax= 7.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-05 0.200D-03-0.182D-03-0.607D-03-0.218D-02-0.932D-02 Coeff-Com: -0.665D-02 0.275D-01 0.138D+00 0.295D+00 0.558D+00 Coeff: -0.868D-05 0.200D-03-0.182D-03-0.607D-03-0.218D-02-0.932D-02 Coeff: -0.665D-02 0.275D-01 0.138D+00 0.295D+00 0.558D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=9.05D-07 DE=-7.82D-11 OVMax= 1.76D-06 SCF Done: E(RB3LYP) = -3496.07417113 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0075 KE= 3.470067986691D+03 PE=-2.578859104111D+04 EE= 1.001421254123D+04 Leave Link 502 at Thu Oct 23 09:46:20 2014, MaxMem= 1048576000 cpu: 2257.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:46:21 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:46:21 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 09:47:36 2014, MaxMem= 1048576000 cpu: 595.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.88243386D+00 6.74356166D-01-2.50189921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001053800 -0.000045729 -0.000486992 2 6 0.000696066 -0.000008537 -0.000354516 3 6 -0.000110188 -0.000123382 -0.000004247 4 6 0.000557185 0.000214091 0.000534146 5 6 -0.000568004 0.000000558 -0.000127174 6 1 0.000110079 -0.000145768 0.000070739 7 1 0.000034487 -0.000285160 -0.000153678 8 1 0.000054606 -0.000101796 -0.000038875 9 1 -0.000221925 0.000300045 -0.000226369 10 8 -0.000770095 0.000550196 0.001132095 11 8 0.000450837 0.000896631 0.000054081 12 8 0.001334462 -0.000023578 -0.000173422 13 1 -0.000440815 0.000119446 0.000359706 14 8 -0.000993550 0.000278338 -0.000900654 15 1 0.000236317 -0.000508895 0.000683355 16 6 0.000977126 -0.001282698 0.000441566 17 8 -0.001356457 -0.000534336 -0.001395363 18 8 0.000277267 0.000488503 -0.000202740 19 6 0.000174575 0.000701630 -0.000150705 20 1 0.000018303 -0.000125936 0.000098598 21 1 0.000077452 0.000178144 -0.000147767 22 1 -0.000112945 0.000039609 0.000764905 23 6 -0.001798700 -0.000803871 -0.000033285 24 6 -0.000768826 0.000043318 -0.000582219 25 6 -0.000043171 0.000135132 0.000117559 26 6 0.000681150 0.000207548 -0.000598875 27 6 -0.000095308 -0.000646757 -0.000343656 28 1 0.000258802 -0.000153574 0.000013512 29 1 -0.000063267 0.000177746 0.000016989 30 1 -0.000100701 0.000072714 -0.000034362 31 1 -0.000121107 -0.000178676 0.000148247 32 1 0.000238054 0.000019847 0.000095131 33 8 0.000173141 -0.000659407 0.000991024 34 8 -0.000433544 -0.000296414 0.000546536 35 8 -0.000166320 0.000072060 -0.000454542 36 1 -0.000139375 -0.000300852 0.000089103 37 8 -0.000405542 -0.000112596 0.000290306 38 1 0.000051475 -0.000047635 -0.000032574 39 6 0.000010050 0.001133583 0.000201988 40 8 -0.000013136 -0.000023248 0.000035934 41 8 -0.000366155 -0.000695084 -0.000253790 42 6 -0.000631124 0.000068179 -0.000651812 43 6 -0.000388058 -0.000028260 -0.000320435 44 6 0.000341897 0.000724752 -0.000047525 45 6 -0.000256833 0.000448638 -0.000315384 46 6 0.001272238 0.000061443 -0.000556264 47 1 -0.000027479 0.000068533 0.000236925 48 1 0.000023370 0.000002165 -0.000136187 49 1 -0.000118126 0.000038926 0.000173827 50 1 -0.000042662 -0.000065699 -0.000065945 51 1 0.000092156 0.000305448 0.000286182 52 8 0.000413163 -0.000632066 0.001131999 53 8 0.001453673 -0.000404122 0.000388356 54 8 -0.000786513 -0.000581023 -0.000292568 55 1 -0.000221271 -0.000005288 -0.000036510 56 8 -0.000182033 0.000271739 0.000020646 57 1 0.000337508 -0.000189375 0.000099366 58 6 0.002909608 0.002195413 -0.000073688 59 8 -0.001135614 -0.000989507 0.000160875 60 8 -0.001519982 -0.000347277 -0.000412714 61 6 0.000831924 0.000933595 -0.000119061 62 1 -0.000105389 -0.000052593 -0.000067979 63 1 -0.000173073 -0.000526644 -0.000353309 64 1 -0.000329762 -0.000326272 -0.000167143 65 6 -0.000532776 -0.002746875 0.000200663 66 6 0.000348131 -0.000009667 0.001529788 67 6 0.000171838 0.000395836 -0.000027262 68 6 0.000307470 0.000066985 0.000379537 69 6 -0.000379274 0.000524104 -0.000563094 70 1 0.000196751 0.000010951 -0.000177462 71 1 -0.000057219 -0.000192174 0.000236058 72 1 -0.000132251 0.000083323 0.000112499 73 1 -0.000281435 0.000118106 0.000123912 74 1 0.000119611 -0.000094130 -0.000132076 75 8 -0.000824953 0.001053735 -0.001125317 76 8 -0.000245213 0.000334165 -0.000227052 77 1 0.000205386 0.000019257 0.000007754 78 8 0.000022883 -0.000074209 -0.000303014 79 1 -0.000037965 -0.000060463 -0.000023849 80 8 -0.000304569 -0.000262397 -0.000621008 81 1 0.000020036 0.000300830 0.000204752 82 6 0.000900962 0.000344274 -0.000281996 83 8 0.000398507 -0.000045299 0.000380917 84 8 -0.000990951 0.000065793 0.000716263 85 6 -0.000142955 0.000242153 0.000005221 86 1 -0.000006053 -0.000111959 -0.000094525 87 1 0.000023998 0.000014752 0.000075960 88 1 0.000012635 0.000037987 0.000003262 89 6 0.000453540 -0.000430393 0.000185148 90 1 -0.000080595 0.000134923 -0.000077354 91 1 -0.000043095 0.000062417 0.000003739 92 1 -0.000098784 0.000098273 -0.000124893 93 19 0.000842620 0.000623787 0.000742058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909608 RMS 0.000543546 Leave Link 716 at Thu Oct 23 09:47:36 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 0.002012825 RMS 0.000367336 Search for a local minimum. Step number 38 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36734D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -1.71D-04 DEPred=-4.01D-04 R= 4.26D-01 Trust test= 4.26D-01 RLast= 7.52D-01 DXMaxT set to 2.57D+00 ITU= 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 ITU= 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00080 0.00258 0.00303 0.00354 0.00511 Eigenvalues --- 0.00541 0.00554 0.00609 0.00711 0.00750 Eigenvalues --- 0.00798 0.00870 0.00970 0.01108 0.01178 Eigenvalues --- 0.01240 0.01318 0.01427 0.01463 0.01476 Eigenvalues --- 0.01502 0.01513 0.01542 0.01568 0.01585 Eigenvalues --- 0.01597 0.01607 0.01640 0.01680 0.01690 Eigenvalues --- 0.01714 0.01806 0.01927 0.02016 0.02135 Eigenvalues --- 0.02210 0.02240 0.02274 0.02321 0.02543 Eigenvalues --- 0.02829 0.02955 0.02999 0.03082 0.03223 Eigenvalues --- 0.03347 0.03559 0.03687 0.03813 0.03871 Eigenvalues --- 0.04106 0.04156 0.04267 0.04361 0.04422 Eigenvalues --- 0.04548 0.04632 0.04666 0.04689 0.04785 Eigenvalues --- 0.04807 0.04842 0.04922 0.04947 0.05057 Eigenvalues --- 0.05071 0.05175 0.05252 0.05259 0.05415 Eigenvalues --- 0.05439 0.05511 0.05598 0.05685 0.05740 Eigenvalues --- 0.05787 0.05882 0.05999 0.06161 0.06220 Eigenvalues --- 0.06302 0.06483 0.06550 0.06599 0.06675 Eigenvalues --- 0.06710 0.06799 0.06961 0.07055 0.07061 Eigenvalues --- 0.07116 0.07165 0.07241 0.07311 0.07415 Eigenvalues --- 0.07543 0.07628 0.07828 0.07895 0.07988 Eigenvalues --- 0.08130 0.08327 0.08353 0.08561 0.08806 Eigenvalues --- 0.09183 0.09639 0.09965 0.10265 0.10355 Eigenvalues --- 0.10380 0.10462 0.10783 0.10814 0.10936 Eigenvalues --- 0.10975 0.11212 0.11618 0.12096 0.12274 Eigenvalues --- 0.12634 0.12950 0.13609 0.14025 0.14643 Eigenvalues --- 0.14856 0.15075 0.15428 0.15468 0.15902 Eigenvalues --- 0.15945 0.15955 0.15991 0.15996 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16019 Eigenvalues --- 0.16025 0.16033 0.16063 0.16087 0.16267 Eigenvalues --- 0.16288 0.16615 0.16651 0.16999 0.17173 Eigenvalues --- 0.17454 0.17596 0.17810 0.18146 0.18953 Eigenvalues --- 0.19197 0.19447 0.19807 0.20175 0.20772 Eigenvalues --- 0.20809 0.21472 0.21743 0.23127 0.23796 Eigenvalues --- 0.24371 0.24740 0.24850 0.24979 0.25009 Eigenvalues --- 0.25112 0.25156 0.25469 0.25717 0.25933 Eigenvalues --- 0.26027 0.26343 0.26599 0.26703 0.26741 Eigenvalues --- 0.26967 0.27091 0.27322 0.27508 0.27974 Eigenvalues --- 0.28774 0.28840 0.28983 0.29511 0.30260 Eigenvalues --- 0.30887 0.30973 0.31442 0.31463 0.31485 Eigenvalues --- 0.31547 0.31610 0.31660 0.31727 0.31754 Eigenvalues --- 0.31806 0.31829 0.31896 0.31915 0.31942 Eigenvalues --- 0.31966 0.32019 0.32051 0.32113 0.32634 Eigenvalues --- 0.33200 0.33741 0.33755 0.34018 0.34077 Eigenvalues --- 0.34164 0.34197 0.34224 0.34226 0.34239 Eigenvalues --- 0.34271 0.34377 0.34408 0.34462 0.34683 Eigenvalues --- 0.35190 0.37972 0.39203 0.39897 0.40113 Eigenvalues --- 0.40254 0.40755 0.41330 0.41555 0.41920 Eigenvalues --- 0.42048 0.42444 0.42672 0.43082 0.43207 Eigenvalues --- 0.43506 0.44161 0.44293 0.44460 0.44672 Eigenvalues --- 0.45113 0.45281 0.45434 0.45647 0.46007 Eigenvalues --- 0.47891 0.49060 0.51470 0.53270 0.54013 Eigenvalues --- 0.54313 0.55035 0.55814 0.56380 0.56850 Eigenvalues --- 0.57368 0.57626 0.57708 0.57934 0.58064 Eigenvalues --- 0.58152 0.61234 0.78116 0.92733 0.95109 Eigenvalues --- 0.96891 0.97022 1.01069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.76700000D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.40D-04 SmlDif= 1.00D-05 RMS Error= 0.1153333577D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63745 0.47927 -0.15557 0.09157 -0.05273 Iteration 1 RMS(Cart)= 0.05835120 RMS(Int)= 0.00058548 Iteration 2 RMS(Cart)= 0.00195438 RMS(Int)= 0.00007478 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00007478 ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53314 0.00009 -0.00004 -0.00001 -0.00005 2.53308 R2 2.59683 -0.00132 -0.00103 -0.00068 -0.00198 2.59485 R3 2.85705 -0.00046 -0.00018 -0.00171 -0.00196 2.85508 R4 2.89999 -0.00060 -0.00056 -0.00121 -0.00177 2.89822 R5 2.06589 -0.00014 -0.00006 -0.00082 -0.00088 2.06501 R6 2.69906 0.00009 0.00085 -0.00107 -0.00025 2.69881 R7 2.66631 -0.00084 -0.00084 0.00037 -0.00054 2.66577 R8 2.89662 0.00036 0.00034 0.00097 0.00129 2.89791 R9 2.07355 -0.00004 0.00001 -0.00059 -0.00059 2.07296 R10 2.69368 0.00055 -0.00012 0.00153 0.00141 2.69509 R11 2.85060 -0.00025 -0.00037 -0.00007 -0.00046 2.85014 R12 2.07759 -0.00020 -0.00017 -0.00109 -0.00127 2.07633 R13 2.69958 0.00067 0.00013 0.00057 0.00070 2.70029 R14 2.04959 -0.00010 0.00006 -0.00070 -0.00064 2.04895 R15 5.77708 -0.00008 -0.00137 -0.00873 -0.01029 5.76679 R16 2.69593 0.00018 -0.00009 0.00091 0.00082 2.69674 R17 5.23516 0.00010 0.01264 -0.01476 -0.00212 5.23304 R18 1.83987 -0.00056 0.00001 0.00013 0.00014 1.84001 R19 1.83346 -0.00003 0.00014 -0.00027 -0.00014 1.83332 R20 2.54832 0.00026 -0.00026 0.00155 0.00109 2.54941 R21 2.28171 -0.00036 -0.00017 -0.00003 -0.00020 2.28152 R22 2.71314 0.00047 0.00041 0.00175 0.00228 2.71543 R23 9.84837 -0.00049 -0.11237 0.12135 0.00927 9.85764 R24 2.06747 -0.00004 0.00001 -0.00012 -0.00011 2.06737 R25 2.06233 0.00004 -0.00009 0.00036 0.00027 2.06260 R26 2.06681 -0.00039 0.00000 -0.00082 -0.00078 2.06603 R27 8.50757 0.00030 -0.08027 0.09626 0.01593 8.52350 R28 2.92021 -0.00099 -0.00062 -0.00306 -0.00366 2.91655 R29 2.06576 0.00020 0.00021 -0.00029 -0.00008 2.06568 R30 2.69442 0.00083 0.00067 0.00090 0.00158 2.69600 R31 2.88132 0.00026 0.00020 0.00121 0.00141 2.88274 R32 2.89574 0.00035 -0.00006 0.00088 0.00083 2.89657 R33 2.07347 -0.00006 0.00023 -0.00140 -0.00117 2.07230 R34 2.70185 -0.00120 -0.00093 0.00124 0.00032 2.70217 R35 2.67031 0.00002 -0.00044 0.00379 0.00335 2.67366 R36 2.93929 -0.00029 0.00007 -0.00089 -0.00081 2.93847 R37 2.08125 -0.00009 -0.00006 -0.00019 -0.00024 2.08101 R38 2.66804 0.00017 0.00034 -0.00023 0.00010 2.66814 R39 2.92542 -0.00046 0.00000 -0.00100 -0.00100 2.92442 R40 2.07743 -0.00001 0.00004 -0.00052 -0.00048 2.07696 R41 2.66923 0.00046 0.00027 0.00062 0.00090 2.67013 R42 2.07151 -0.00001 -0.00007 -0.00003 -0.00010 2.07141 R43 5.43010 0.00022 0.00586 0.03202 0.03788 5.46798 R44 2.70515 0.00120 0.00015 0.00254 0.00269 2.70784 R45 1.85939 -0.00006 -0.00011 0.00072 0.00061 1.86000 R46 1.83303 0.00004 0.00001 0.00041 0.00042 1.83344 R47 2.50587 -0.00002 -0.00013 -0.00023 -0.00037 2.50551 R48 2.31251 -0.00070 -0.00008 -0.00057 -0.00065 2.31186 R49 2.74116 -0.00016 -0.00010 0.00006 -0.00004 2.74111 R50 2.91496 -0.00045 0.00040 -0.00047 -0.00008 2.91487 R51 2.07039 -0.00006 0.00018 -0.00120 -0.00103 2.06937 R52 2.70556 0.00057 -0.00017 -0.00107 -0.00121 2.70435 R53 2.91236 -0.00056 -0.00047 -0.00181 -0.00229 2.91007 R54 2.93620 0.00122 0.00038 -0.00060 -0.00023 2.93597 R55 2.06769 -0.00015 -0.00008 -0.00042 -0.00051 2.06719 R56 2.73333 -0.00030 -0.00048 -0.00153 -0.00200 2.73133 R57 2.63315 -0.00002 0.00041 0.00140 0.00181 2.63496 R58 2.89427 -0.00002 0.00057 -0.00078 -0.00021 2.89406 R59 2.07801 0.00007 -0.00008 -0.00037 -0.00045 2.07757 R60 2.66557 -0.00048 0.00013 -0.00080 -0.00067 2.66491 R61 2.94653 -0.00081 -0.00105 0.00381 0.00273 2.94926 R62 2.06537 -0.00014 -0.00010 -0.00057 -0.00066 2.06471 R63 2.70328 -0.00007 0.00030 -0.00127 -0.00097 2.70231 R64 2.05037 0.00001 0.00050 -0.00157 -0.00107 2.04930 R65 2.71751 -0.00081 -0.00093 -0.00033 -0.00126 2.71626 R66 1.85218 -0.00022 -0.00032 0.00036 0.00004 1.85222 R67 1.83723 0.00002 -0.00004 0.00064 0.00061 1.83783 R68 2.49738 -0.00037 0.00190 -0.00146 0.00044 2.49782 R69 2.31596 0.00093 -0.00026 0.00049 0.00023 2.31619 R70 2.73917 -0.00031 -0.00007 0.00154 0.00146 2.74064 R71 2.05945 0.00000 0.00015 -0.00031 -0.00016 2.05929 R72 2.05467 0.00061 -0.00025 0.00136 0.00111 2.05578 R73 2.06345 -0.00046 0.00005 -0.00164 -0.00159 2.06186 R74 2.91545 -0.00109 -0.00167 0.00055 -0.00112 2.91432 R75 2.07031 0.00009 0.00060 -0.00102 -0.00043 2.06989 R76 2.68090 0.00137 0.00119 -0.00069 0.00050 2.68140 R77 2.89070 -0.00094 -0.00127 0.00218 0.00091 2.89161 R78 2.90914 -0.00017 -0.00021 -0.00091 -0.00111 2.90802 R79 2.06897 -0.00009 0.00009 -0.00074 -0.00066 2.06831 R80 2.67530 0.00099 -0.00001 0.00099 0.00099 2.67629 R81 2.67356 -0.00020 -0.00041 0.00092 0.00051 2.67407 R82 2.91655 0.00005 -0.00005 0.00001 -0.00003 2.91651 R83 2.06896 -0.00010 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1.15922 0.00004 0.00319 0.00672 0.00990 1.16913 D248 -0.96986 -0.00003 0.00396 0.00608 0.01003 -0.95983 D249 1.10607 0.00012 0.00444 0.00756 0.01201 1.11808 D250 -0.96848 -0.00007 0.00279 0.00621 0.00901 -0.95947 D251 -3.09757 -0.00014 0.00356 0.00557 0.00914 -3.08842 D252 -0.97232 0.00043 0.00618 0.00562 0.01181 -0.96051 D253 -3.04687 0.00024 0.00453 0.00428 0.00881 -3.03805 D254 1.10723 0.00017 0.00530 0.00364 0.00894 1.11617 D255 1.01547 0.00047 0.00072 -0.00089 -0.00017 1.01529 D256 -1.08454 -0.00002 -0.00013 -0.00221 -0.00234 -1.08687 D257 3.12630 0.00003 -0.00091 0.00554 0.00462 3.13092 D258 -1.73664 -0.00048 -0.04561 -0.02690 -0.07252 -1.80917 D259 1.36570 -0.00073 -0.04467 -0.01088 -0.05556 1.31015 D260 0.33284 0.00004 -0.04459 -0.02601 -0.07061 0.26223 D261 -2.84800 -0.00021 -0.04365 -0.00999 -0.05365 -2.90164 D262 2.42747 -0.00008 -0.04463 -0.03097 -0.07558 2.35189 D263 -0.75337 -0.00034 -0.04369 -0.01495 -0.05861 -0.81198 D264 2.97960 -0.00020 -0.00054 -0.00106 -0.00160 2.97800 D265 0.91709 -0.00006 -0.00046 -0.00023 -0.00069 0.91640 D266 -1.10326 -0.00007 -0.00020 0.00035 0.00015 -1.10311 D267 0.94660 0.00007 0.00056 -0.00020 0.00037 0.94697 D268 -1.11591 0.00020 0.00064 0.00064 0.00128 -1.11463 D269 -3.13625 0.00019 0.00090 0.00121 0.00211 -3.13414 D270 -1.20178 -0.00015 0.00007 -0.00109 -0.00102 -1.20280 D271 3.01889 -0.00002 0.00015 -0.00026 -0.00011 3.01878 D272 0.99855 -0.00003 0.00040 0.00032 0.00072 0.99927 D273 -1.01459 -0.00029 -0.00229 -0.00145 -0.00373 -1.01831 D274 -3.10681 -0.00011 -0.00151 -0.00113 -0.00264 -3.10945 D275 1.06823 0.00008 -0.00158 -0.00041 -0.00198 1.06624 D276 -2.90266 -0.00015 0.00010 -0.00464 -0.00454 -2.90720 D277 -0.81028 0.00008 0.00055 -0.00392 -0.00337 -0.81365 D278 1.23035 0.00001 0.00023 -0.00441 -0.00417 1.22618 D279 -0.90371 0.00013 0.00262 0.00452 0.00715 -0.89656 D280 1.16528 0.00020 0.00342 0.00722 0.01065 1.17592 D281 -3.06414 0.00031 0.00355 0.00610 0.00965 -3.05449 D282 1.14545 0.00008 0.00217 0.00652 0.00869 1.15413 D283 -3.06876 0.00015 0.00297 0.00922 0.01219 -3.05657 D284 -1.01498 0.00027 0.00310 0.00809 0.01119 -1.00379 D285 -3.07976 -0.00004 0.00200 0.00352 0.00552 -3.07424 D286 -1.01078 0.00003 0.00280 0.00622 0.00902 -1.00176 D287 1.04299 0.00014 0.00293 0.00509 0.00802 1.05101 D288 -0.88959 -0.00011 0.00132 -0.01186 -0.01053 -0.90012 D289 1.28057 0.00013 0.00189 -0.00943 -0.00755 1.27303 D290 -2.92140 -0.00010 0.00183 -0.01321 -0.01138 -2.93279 D291 -1.12151 0.00016 -0.00579 -0.01192 -0.01771 -1.13922 D292 0.92239 -0.00009 -0.00393 -0.00842 -0.01236 0.91004 D293 3.05043 0.00017 -0.00400 -0.01018 -0.01418 3.03625 D294 3.08921 0.00006 -0.00637 -0.01487 -0.02124 3.06797 D295 -1.15008 -0.00020 -0.00452 -0.01137 -0.01589 -1.16596 D296 0.97796 0.00006 -0.00459 -0.01312 -0.01770 0.96025 D297 1.06640 -0.00003 -0.00603 -0.01578 -0.02181 1.04460 D298 3.11030 -0.00028 -0.00417 -0.01228 -0.01645 3.09385 D299 -1.04485 -0.00002 -0.00424 -0.01403 -0.01827 -1.06312 D300 1.19487 -0.00021 -0.01920 0.01410 -0.00510 1.18977 D301 -0.95529 -0.00023 -0.01965 0.01470 -0.00495 -0.96024 D302 -3.00559 -0.00018 -0.01931 0.01357 -0.00574 -3.01133 D303 3.10561 -0.00020 0.00109 0.01115 0.01224 3.11785 D304 0.00237 0.00011 0.00022 -0.00456 -0.00433 -0.00196 D305 1.05508 0.00003 -0.00168 0.00638 0.00470 1.05978 D306 -3.14104 0.00004 -0.00159 0.00591 0.00432 -3.13673 D307 -1.05189 -0.00004 -0.00170 0.00572 0.00401 -1.04788 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.301159 0.001800 NO RMS Displacement 0.058370 0.001200 NO Predicted change in Energy=-3.987450D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:47:36 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.173696 0.850996 1.484252 2 6 0 -5.344298 -0.196954 -0.492511 3 6 0 -6.074062 0.890991 -1.289988 4 6 0 -7.441122 1.134442 -0.639202 5 6 0 -7.283357 1.263054 0.855232 6 1 0 -6.250468 0.540476 -2.314364 7 1 0 -7.851494 2.067459 -1.049460 8 1 0 -8.092865 1.696853 1.431534 9 1 0 -5.896636 -1.139720 -0.477285 10 8 0 -5.117554 0.250014 0.844808 11 8 0 -4.020654 -0.369419 -0.948788 12 8 0 -5.327168 2.105889 -1.277400 13 1 0 -4.685112 2.072979 -2.008671 14 8 0 -8.242874 0.015159 -1.021621 15 1 0 -9.111276 0.091872 -0.595963 16 6 0 -5.917097 0.866420 2.973069 17 8 0 -6.313341 1.920400 3.716143 18 8 0 -5.363098 -0.067949 3.500019 19 6 0 -6.655297 3.211256 3.185519 20 1 0 -7.740828 3.304047 3.086258 21 1 0 -6.303365 3.935344 3.922521 22 1 0 -6.183165 3.401120 2.217872 23 6 0 -2.391310 -0.695873 -2.587038 24 6 0 -1.407895 -1.394189 -0.478939 25 6 0 -1.885065 -2.774890 -0.943104 26 6 0 -3.349569 -2.697773 -1.460043 27 6 0 -3.688034 -1.284527 -1.992065 28 1 0 -1.948723 -1.408239 -3.288140 29 1 0 -1.868201 -3.439004 -0.064837 30 1 0 -3.409931 -3.395757 -2.306889 31 1 0 -4.485200 -1.337350 -2.742578 32 1 0 -2.027663 -1.070853 0.365990 33 8 0 -1.495779 -0.411100 -1.513590 34 8 0 -0.081223 -1.465324 0.007532 35 8 0 -1.075824 -3.269304 -1.989143 36 1 0 -0.158133 -3.381516 -1.651444 37 8 0 -4.305649 -2.992598 -0.462307 38 1 0 -4.265804 -3.940179 -0.257804 39 6 0 -2.676847 0.618796 -3.306204 40 8 0 -2.803247 0.417594 -4.610596 41 8 0 -2.830247 1.700659 -2.756012 42 6 0 1.774128 -0.046222 0.474995 43 6 0 3.769259 -1.346537 0.259305 44 6 0 3.367538 -1.421604 -1.239629 45 6 0 1.890283 -1.793490 -1.397200 46 6 0 0.989918 -0.767854 -0.640138 47 1 0 2.355833 0.766812 0.028052 48 1 0 3.980794 -2.205293 -1.706994 49 1 0 1.653392 -1.769789 -2.463542 50 1 0 0.603169 -0.026885 -1.331082 51 1 0 4.079180 -2.323837 0.640709 52 8 0 2.658894 -0.976442 1.107352 53 8 0 4.795251 -0.408140 0.364125 54 8 0 3.525827 -0.181521 -1.892182 55 1 0 4.469880 0.072985 -1.823729 56 8 0 1.640299 -3.135626 -0.971657 57 1 0 1.440619 -3.105643 -0.020309 58 6 0 0.735363 0.628023 1.390303 59 8 0 0.612369 0.457241 2.695230 60 8 0 -0.041167 1.397601 0.836200 61 6 0 1.361667 -0.448522 3.544619 62 1 0 0.764804 -0.515708 4.453875 63 1 0 1.463538 -1.427018 3.080261 64 1 0 2.337928 -0.021996 3.780129 65 6 0 7.155560 -0.025314 0.370128 66 6 0 6.944920 1.953105 1.669223 67 6 0 5.773421 1.389348 2.492545 68 6 0 5.844560 -0.151659 2.539109 69 6 0 5.986624 -0.705442 1.111327 70 1 0 8.089850 -0.325060 0.856970 71 1 0 4.846683 1.679244 1.987307 72 1 0 6.724722 -0.449825 3.119226 73 1 0 6.145869 -1.791562 1.141603 74 1 0 6.807575 3.024781 1.494337 75 8 0 7.016745 1.386812 0.373127 76 8 0 8.110333 1.704845 2.432484 77 1 0 8.841912 2.224512 2.062281 78 8 0 5.729074 1.982922 3.770364 79 1 0 6.620702 1.893650 4.149499 80 8 0 4.732332 -0.736439 3.187139 81 1 0 3.955870 -0.582517 2.619442 82 6 0 7.201926 -0.470928 -1.092991 83 8 0 8.186630 -1.360310 -1.273940 84 8 0 6.449422 -0.103131 -1.972182 85 6 0 8.325341 -1.890815 -2.610338 86 1 0 8.536824 -1.082782 -3.314014 87 1 0 9.160214 -2.588307 -2.558515 88 1 0 7.409079 -2.403458 -2.912970 89 6 0 -3.133278 1.569394 -5.428205 90 1 0 -3.131536 1.200002 -6.451866 91 1 0 -4.119826 1.951757 -5.156596 92 1 0 -2.381854 2.348996 -5.291382 93 19 0 -2.566647 1.745664 0.090819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937313 0.0245198 0.0219748 Leave Link 202 at Thu Oct 23 09:47:36 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8798.7741453808 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:47:36 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 782 792 793 794 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:47:39 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:47:39 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.002431 0.004937 -0.003970 Rot= 1.000000 0.000274 0.000011 0.000124 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85568634581 Leave Link 401 at Thu Oct 23 09:47:57 2014, MaxMem= 1048576000 cpu: 144.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.05940518651 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.05940518651 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-03 BMatP= 8.21D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.886 Goal= None Shift= 0.000 GapD= 0.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-04 MaxDP=1.31D-02 OVMax= 1.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -3496.07436046312 Delta-E= -0.014955276607 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07436046312 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 8.21D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.613D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.611D-01 0.106D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.26D-03 DE=-1.50D-02 OVMax= 3.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 1.08D+00 E= -3496.07441775544 Delta-E= -0.000057292325 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07441775544 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.457D-01 0.617D+00 0.429D+00 Coeff-En: 0.000D+00 0.357D+00 0.643D+00 Coeff: -0.177D-01 0.458D+00 0.560D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.32D-03 DE=-5.73D-05 OVMax= 3.37D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 1.09D+00 3.38D-01 E= -3496.07449601700 Delta-E= -0.000078261557 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07449601700 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.170D-01 0.196D+00 0.394D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.170D-01 0.196D+00 0.394D+00 0.427D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=9.11D-06 MaxDP=1.28D-03 DE=-7.83D-05 OVMax= 1.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.09D+00 5.53D-01 5.31D-01 E= -3496.07456297823 Delta-E= -0.000066961231 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07456297823 IErMin= 5 ErrMin= 4.53D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 9.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.571D-01 0.203D+00 0.272D+00 0.474D+00 Coeff: -0.575D-02 0.571D-01 0.203D+00 0.272D+00 0.474D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.76D-04 DE=-6.70D-05 OVMax= 2.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.09D+00 5.73D-01 5.78D-01 6.28D-01 E= -3496.07456523398 Delta-E= -0.000002255745 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07456523398 IErMin= 6 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03-0.136D-02 0.444D-01 0.746D-01 0.229D+00 0.654D+00 Coeff: -0.359D-03-0.136D-02 0.444D-01 0.746D-01 0.229D+00 0.654D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=4.39D-05 DE=-2.26D-06 OVMax= 4.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.09D+00 5.77D-01 5.89D-01 6.68D-01 CP: 7.13D-01 E= -3496.07456533799 Delta-E= -0.000000104012 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07456533799 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.706D-02 0.392D-02 0.141D-01 0.808D-01 0.368D+00 Coeff-Com: 0.539D+00 Coeff: 0.398D-03-0.706D-02 0.392D-02 0.141D-01 0.808D-01 0.368D+00 Coeff: 0.539D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=2.51D-05 DE=-1.04D-07 OVMax= 2.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.09D+00 5.77D-01 5.91D-01 6.77D-01 CP: 7.79D-01 6.22D-01 E= -3496.07456535770 Delta-E= -0.000000019711 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07456535770 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.403D-02-0.141D-02 0.201D-02 0.281D-01 0.160D+00 Coeff-Com: 0.319D+00 0.496D+00 Coeff: 0.259D-03-0.403D-02-0.141D-02 0.201D-02 0.281D-01 0.160D+00 Coeff: 0.319D+00 0.496D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=9.57D-06 DE=-1.97D-08 OVMax= 1.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 1.09D+00 5.77D-01 5.91D-01 6.80D-01 CP: 7.87D-01 6.77D-01 6.97D-01 E= -3496.07456535959 Delta-E= -0.000000001888 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07456535959 IErMin= 9 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-04-0.110D-02-0.166D-02-0.158D-02 0.137D-02 0.269D-01 Coeff-Com: 0.940D-01 0.320D+00 0.562D+00 Coeff: 0.828D-04-0.110D-02-0.166D-02-0.158D-02 0.137D-02 0.269D-01 Coeff: 0.940D-01 0.320D+00 0.562D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.35D-06 DE=-1.89D-09 OVMax= 4.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 5.77D-01 5.91D-01 6.81D-01 CP: 7.90D-01 6.93D-01 7.69D-01 6.83D-01 E= -3496.07456535986 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07456535986 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.775D-04-0.714D-03-0.109D-02-0.279D-02-0.539D-02 Coeff-Com: 0.111D-01 0.114D+00 0.319D+00 0.566D+00 Coeff: 0.118D-04-0.775D-04-0.714D-03-0.109D-02-0.279D-02-0.539D-02 Coeff: 0.111D-01 0.114D+00 0.319D+00 0.566D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.01D-06 DE=-2.76D-10 OVMax= 1.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.61D-09 CP: 1.00D+00 1.09D+00 5.77D-01 5.91D-01 6.81D-01 CP: 7.91D-01 6.97D-01 7.93D-01 7.50D-01 6.56D-01 E= -3496.07456535993 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3496.07456535993 IErMin=11 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-12 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-05 0.955D-04-0.207D-03-0.433D-03-0.180D-02-0.654D-02 Coeff-Com: -0.535D-02 0.262D-01 0.114D+00 0.326D+00 0.548D+00 Coeff: -0.343D-05 0.955D-04-0.207D-03-0.433D-03-0.180D-02-0.654D-02 Coeff: -0.535D-02 0.262D-01 0.114D+00 0.326D+00 0.548D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=3.62D-07 DE=-7.09D-11 OVMax= 4.74D-07 SCF Done: E(RB3LYP) = -3496.07456536 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0075 KE= 3.470073434913D+03 PE=-2.576975051510D+04 EE= 1.000482836945D+04 Leave Link 502 at Thu Oct 23 09:52:35 2014, MaxMem= 1048576000 cpu: 2210.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:52:35 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:52:35 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 09:53:48 2014, MaxMem= 1048576000 cpu: 579.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89195729D+00 6.33150599D-01-2.46524513D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675746 -0.000739502 -0.000209711 2 6 0.000694893 -0.000270788 -0.000408392 3 6 -0.000395435 -0.000027941 -0.000091140 4 6 -0.000082455 0.000295468 0.001032262 5 6 -0.000266131 0.000073642 -0.000524301 6 1 -0.000029131 -0.000220085 -0.000132145 7 1 0.000094521 0.000369478 -0.000103964 8 1 -0.000074899 0.000089788 0.000059477 9 1 -0.000436841 0.000024273 -0.000014869 10 8 -0.000434895 0.000801626 0.000556342 11 8 0.000692435 0.000462587 -0.000369908 12 8 0.000422863 -0.000371318 0.000041898 13 1 -0.000224352 0.000269291 0.000531260 14 8 0.000284935 -0.000230433 -0.001227873 15 1 0.000200218 -0.000202129 0.000527768 16 6 0.001501086 0.000351974 0.000088407 17 8 -0.001068624 -0.000412001 -0.001002560 18 8 -0.000258907 0.000417088 0.000195717 19 6 -0.000260818 0.000215365 0.000143361 20 1 -0.000002123 -0.000064791 0.000042861 21 1 0.000115317 -0.000065538 0.000010258 22 1 0.000156473 -0.000401614 0.000523521 23 6 -0.000609535 -0.000754980 -0.000319176 24 6 -0.000113931 0.000871566 -0.000967824 25 6 0.000256423 -0.000283137 0.000158427 26 6 0.000128033 0.000214819 0.000004176 27 6 -0.000434320 -0.000518093 0.000169609 28 1 0.000240213 -0.000162399 -0.000012972 29 1 0.000068371 0.000210421 0.000184021 30 1 0.000094175 0.000090853 -0.000211876 31 1 -0.000329121 -0.000239912 0.000198286 32 1 -0.000122080 -0.000272427 0.000265839 33 8 -0.000122536 -0.000378617 0.000828974 34 8 -0.000508831 0.000313410 0.000564542 35 8 0.000510463 0.000053838 -0.000270654 36 1 -0.000422188 0.000149695 -0.000225636 37 8 -0.000411973 -0.000065949 0.000240070 38 1 0.000029601 0.000170417 -0.000094618 39 6 -0.000450904 0.000189439 0.000078370 40 8 0.000162647 0.000402447 -0.000419972 41 8 0.000321364 -0.000365011 0.000426424 42 6 -0.000962657 0.000298513 -0.000082765 43 6 -0.000150082 -0.000172978 -0.000479333 44 6 -0.000178596 0.000556316 -0.000067765 45 6 -0.000395919 0.000105605 0.000232989 46 6 0.000874035 -0.000481165 -0.000620058 47 1 0.000014828 0.000081560 -0.000152704 48 1 0.000290087 -0.000008543 0.000049201 49 1 -0.000265309 -0.000142608 0.000077102 50 1 -0.000125704 0.000331520 -0.000284642 51 1 0.000019353 -0.000111507 0.000029290 52 8 0.000607958 -0.000372819 0.000193077 53 8 0.000384716 -0.000008460 0.000557655 54 8 0.000004261 -0.000010364 0.000276249 55 1 0.000090308 -0.000203423 0.000004657 56 8 -0.000301256 0.000021703 0.000425176 57 1 0.000177875 -0.000084536 -0.000224021 58 6 0.001261676 -0.000052987 -0.000081162 59 8 -0.000172897 -0.000289698 0.000572037 60 8 -0.000381128 0.000200508 -0.000122882 61 6 -0.000404843 0.000132647 -0.000477238 62 1 0.000022701 -0.000006923 0.000098066 63 1 0.000076933 -0.000095116 0.000246151 64 1 0.000016306 -0.000083832 -0.000072576 65 6 -0.000653758 -0.003230185 0.000345723 66 6 0.000543219 -0.000037568 0.001410464 67 6 0.000277483 0.000262284 -0.000055055 68 6 0.000358005 0.000438982 0.000435746 69 6 -0.000223105 0.000843539 -0.001177167 70 1 0.000162955 0.000124435 0.000137422 71 1 -0.000134039 -0.000057017 -0.000177668 72 1 -0.000024304 0.000099663 0.000076578 73 1 -0.000158245 -0.000181934 0.000376232 74 1 0.000049244 0.000123490 -0.000131808 75 8 -0.000778854 0.001334991 -0.001111147 76 8 -0.000396952 0.000150525 -0.000515687 77 1 -0.000109785 -0.000072035 0.000083418 78 8 0.000225615 -0.000208491 0.000048295 79 1 -0.000176513 0.000082247 -0.000122045 80 8 -0.000514998 -0.000493259 -0.000568315 81 1 0.000077431 0.000086834 0.000302094 82 6 0.002239606 0.001344519 0.000093919 83 8 -0.000327239 -0.000175617 -0.000056005 84 8 -0.000868550 -0.000284556 0.000033575 85 6 0.000028370 0.000021633 -0.000053335 86 1 -0.000045997 -0.000022158 0.000022241 87 1 0.000018424 -0.000013685 0.000061807 88 1 -0.000020354 0.000022274 0.000020549 89 6 0.000078042 -0.000295311 0.000085513 90 1 -0.000026073 -0.000020738 -0.000047451 91 1 -0.000033815 0.000058408 0.000037988 92 1 -0.000031624 0.000016561 0.000027406 93 19 0.000373423 0.000487939 0.000055928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230185 RMS 0.000461850 Leave Link 716 at Thu Oct 23 09:53:48 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 0.001586675 RMS 0.000248542 Search for a local minimum. Step number 39 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24854D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -3.94D-04 DEPred=-3.99D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.3261D+00 1.0908D+00 Trust test= 9.89D-01 RLast= 3.64D-01 DXMaxT set to 2.57D+00 ITU= 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 ITU= 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00080 0.00239 0.00321 0.00363 0.00491 Eigenvalues --- 0.00525 0.00548 0.00651 0.00710 0.00760 Eigenvalues --- 0.00796 0.00893 0.00951 0.01113 0.01170 Eigenvalues --- 0.01241 0.01304 0.01418 0.01463 0.01474 Eigenvalues --- 0.01504 0.01512 0.01538 0.01566 0.01586 Eigenvalues --- 0.01597 0.01615 0.01631 0.01652 0.01692 Eigenvalues --- 0.01714 0.01836 0.01918 0.02016 0.02093 Eigenvalues --- 0.02200 0.02239 0.02275 0.02325 0.02547 Eigenvalues --- 0.02777 0.02953 0.02997 0.03101 0.03203 Eigenvalues --- 0.03352 0.03577 0.03661 0.03843 0.03894 Eigenvalues --- 0.04106 0.04140 0.04280 0.04360 0.04426 Eigenvalues --- 0.04542 0.04621 0.04666 0.04683 0.04761 Eigenvalues --- 0.04801 0.04837 0.04912 0.04929 0.05029 Eigenvalues --- 0.05065 0.05177 0.05242 0.05295 0.05411 Eigenvalues --- 0.05427 0.05498 0.05592 0.05644 0.05744 Eigenvalues --- 0.05761 0.05869 0.06001 0.06151 0.06193 Eigenvalues --- 0.06303 0.06436 0.06530 0.06599 0.06680 Eigenvalues --- 0.06725 0.06823 0.06965 0.07037 0.07079 Eigenvalues --- 0.07115 0.07179 0.07234 0.07341 0.07447 Eigenvalues --- 0.07532 0.07669 0.07827 0.07896 0.08010 Eigenvalues --- 0.08076 0.08332 0.08374 0.08586 0.08821 Eigenvalues --- 0.09183 0.09592 0.09980 0.10275 0.10350 Eigenvalues --- 0.10377 0.10494 0.10783 0.10806 0.10907 Eigenvalues --- 0.11021 0.11258 0.11639 0.12132 0.12431 Eigenvalues --- 0.12665 0.12987 0.13623 0.14016 0.14530 Eigenvalues --- 0.14852 0.15109 0.15376 0.15503 0.15854 Eigenvalues --- 0.15955 0.15974 0.15994 0.15996 0.15997 Eigenvalues --- 0.16001 0.16002 0.16007 0.16018 0.16026 Eigenvalues --- 0.16032 0.16047 0.16072 0.16118 0.16300 Eigenvalues --- 0.16311 0.16594 0.16736 0.17127 0.17182 Eigenvalues --- 0.17466 0.17623 0.17827 0.18119 0.18939 Eigenvalues --- 0.19210 0.19559 0.19818 0.20186 0.20782 Eigenvalues --- 0.20988 0.21496 0.21932 0.23106 0.23807 Eigenvalues --- 0.24369 0.24773 0.24860 0.24946 0.25015 Eigenvalues --- 0.25151 0.25188 0.25457 0.25624 0.25918 Eigenvalues --- 0.26107 0.26243 0.26597 0.26741 0.26778 Eigenvalues --- 0.26975 0.27110 0.27332 0.27469 0.27976 Eigenvalues --- 0.28782 0.28855 0.28983 0.29598 0.30248 Eigenvalues --- 0.30829 0.30997 0.31444 0.31461 0.31489 Eigenvalues --- 0.31547 0.31605 0.31664 0.31725 0.31764 Eigenvalues --- 0.31797 0.31824 0.31896 0.31917 0.31941 Eigenvalues --- 0.31969 0.32030 0.32049 0.32113 0.32714 Eigenvalues --- 0.33358 0.33739 0.33775 0.34018 0.34086 Eigenvalues --- 0.34164 0.34200 0.34224 0.34226 0.34239 Eigenvalues --- 0.34270 0.34378 0.34422 0.34464 0.34734 Eigenvalues --- 0.35187 0.38192 0.39084 0.39527 0.40161 Eigenvalues --- 0.40224 0.40669 0.41115 0.41446 0.41923 Eigenvalues --- 0.42036 0.42392 0.42668 0.42974 0.43194 Eigenvalues --- 0.43508 0.44077 0.44294 0.44454 0.44590 Eigenvalues --- 0.45107 0.45296 0.45438 0.45622 0.46046 Eigenvalues --- 0.47874 0.49142 0.51653 0.53315 0.54098 Eigenvalues --- 0.54330 0.55028 0.55749 0.56355 0.56814 Eigenvalues --- 0.57350 0.57601 0.57713 0.57931 0.58076 Eigenvalues --- 0.58157 0.61333 0.78011 0.92761 0.95089 Eigenvalues --- 0.96880 0.96983 1.01074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.04097547D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.34D-04 SmlDif= 1.00D-05 RMS Error= 0.9182640268D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.87519 -0.10977 0.19744 -0.06518 0.10232 Iteration 1 RMS(Cart)= 0.03606656 RMS(Int)= 0.00043763 Iteration 2 RMS(Cart)= 0.00067054 RMS(Int)= 0.00022228 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022228 ITry= 1 IFail=0 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53308 0.00031 -0.00003 0.00081 0.00079 2.53388 R2 2.59485 -0.00090 -0.00072 -0.00197 -0.00359 2.59126 R3 2.85508 -0.00018 0.00036 -0.00147 -0.00150 2.85358 R4 2.89822 -0.00028 -0.00015 -0.00171 -0.00184 2.89638 R5 2.06501 0.00020 -0.00004 0.00023 0.00019 2.06520 R6 2.69881 0.00019 0.00104 -0.00062 0.00022 2.69903 R7 2.66577 -0.00058 -0.00089 -0.00120 -0.00249 2.66328 R8 2.89791 -0.00043 0.00003 -0.00138 -0.00145 2.89646 R9 2.07296 0.00020 0.00015 0.00028 0.00043 2.07339 R10 2.69509 0.00002 -0.00024 0.00101 0.00077 2.69586 R11 2.85014 -0.00041 -0.00040 -0.00069 -0.00118 2.84897 R12 2.07633 0.00032 0.00011 0.00040 0.00051 2.07684 R13 2.70029 0.00026 0.00025 0.00093 0.00118 2.70147 R14 2.04895 0.00012 0.00010 0.00002 0.00012 2.04906 R15 5.76679 -0.00020 -0.00065 -0.01270 -0.01374 5.75305 R16 2.69674 -0.00034 -0.00010 0.00017 0.00000 2.69674 R17 5.23304 0.00002 0.01450 -0.01181 0.00279 5.23583 R18 1.84001 -0.00055 -0.00012 -0.00092 -0.00104 1.83897 R19 1.83332 0.00004 0.00006 -0.00017 -0.00011 1.83321 R20 2.54941 -0.00043 -0.00009 -0.00003 -0.00088 2.54853 R21 2.28152 -0.00036 -0.00020 -0.00009 -0.00028 2.28123 R22 2.71543 -0.00037 -0.00003 0.00007 0.00006 2.71549 R23 9.85764 -0.00007 -0.11866 0.10996 -0.00732 9.85032 R24 2.06737 -0.00001 -0.00001 -0.00003 -0.00004 2.06732 R25 2.06260 0.00000 -0.00013 0.00022 0.00009 2.06269 R26 2.06603 -0.00013 0.00005 -0.00127 -0.00160 2.06443 R27 8.52350 0.00019 -0.08480 0.08911 0.00391 8.52741 R28 2.91655 -0.00040 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-0.00809 -2.47220 D231 -0.35437 -0.00008 -0.00276 -0.00232 -0.00508 -0.35945 D232 -0.26815 0.00012 -0.00084 -0.00312 -0.00396 -0.27211 D233 1.77733 -0.00014 -0.00151 -0.00455 -0.00606 1.77127 D234 -2.39610 0.00003 -0.00201 -0.00104 -0.00305 -2.39915 D235 1.54924 -0.00019 0.00184 -0.01451 -0.01267 1.53657 D236 -0.61470 -0.00010 0.00181 -0.01589 -0.01407 -0.62878 D237 -2.69482 0.00005 0.00266 -0.01505 -0.01240 -2.70722 D238 2.52432 0.00017 0.00903 -0.01255 -0.00351 2.52081 D239 -1.66350 0.00022 0.00919 -0.01369 -0.00450 -1.66800 D240 0.44734 -0.00029 0.00800 -0.01563 -0.00763 0.43971 D241 -0.06822 -0.00017 -0.00466 0.01309 0.00843 -0.05979 D242 3.07770 -0.00040 -0.00470 0.00160 -0.00309 3.07461 D243 -2.84162 -0.00017 0.00794 -0.02540 -0.01746 -2.85908 D244 -0.76296 -0.00014 0.00867 -0.02808 -0.01941 -0.78237 D245 1.39345 -0.00011 0.00805 -0.02545 -0.01740 1.37605 D246 -3.03651 -0.00055 -0.00161 -0.00793 -0.00954 -3.04605 D247 1.16913 0.00000 -0.00255 -0.00509 -0.00765 1.16148 D248 -0.95983 0.00004 -0.00124 -0.00546 -0.00671 -0.96654 D249 1.11808 -0.00057 -0.00052 -0.00854 -0.00907 1.10901 D250 -0.95947 -0.00001 -0.00147 -0.00570 -0.00717 -0.96664 D251 -3.08842 0.00002 -0.00016 -0.00608 -0.00624 -3.09466 D252 -0.96051 -0.00028 0.00070 -0.00386 -0.00315 -0.96366 D253 -3.03805 0.00028 -0.00024 -0.00102 -0.00125 -3.03931 D254 1.11617 0.00031 0.00107 -0.00139 -0.00032 1.11585 D255 1.01529 -0.00001 0.00256 0.00766 0.01021 1.02550 D256 -1.08687 0.00011 0.00283 0.00542 0.00825 -1.07862 D257 3.13092 0.00067 0.00334 0.00895 0.01229 -3.13997 D258 -1.80917 0.00000 -0.02929 -0.02415 -0.05345 -1.86261 D259 1.31015 -0.00059 -0.03106 -0.02325 -0.05431 1.25584 D260 0.26223 0.00042 -0.02689 -0.01764 -0.04453 0.21769 D261 -2.90164 -0.00017 -0.02866 -0.01674 -0.04540 -2.94704 D262 2.35189 0.00017 -0.02820 -0.02030 -0.04849 2.30340 D263 -0.81198 -0.00042 -0.02997 -0.01940 -0.04936 -0.86134 D264 2.97800 -0.00002 -0.00081 -0.00325 -0.00406 2.97394 D265 0.91640 0.00002 -0.00064 -0.00167 -0.00231 0.91409 D266 -1.10311 -0.00006 -0.00068 -0.00255 -0.00322 -1.10633 D267 0.94697 0.00006 0.00001 -0.00262 -0.00262 0.94436 D268 -1.11463 0.00010 0.00017 -0.00104 -0.00086 -1.11550 D269 -3.13414 0.00003 0.00014 -0.00191 -0.00177 -3.13591 D270 -1.20280 0.00005 -0.00036 -0.00209 -0.00245 -1.20525 D271 3.01878 0.00009 -0.00019 -0.00051 -0.00070 3.01808 D272 0.99927 0.00002 -0.00023 -0.00138 -0.00161 0.99766 D273 -1.01831 -0.00002 -0.00167 -0.00342 -0.00508 -1.02339 D274 -3.10945 -0.00003 -0.00119 -0.00370 -0.00488 -3.11433 D275 1.06624 0.00002 -0.00125 -0.00331 -0.00455 1.06169 D276 -2.90720 -0.00006 0.00028 -0.00309 -0.00281 -2.91001 D277 -0.81365 0.00009 0.00070 -0.00130 -0.00060 -0.81425 D278 1.22618 0.00001 0.00046 -0.00200 -0.00153 1.22464 D279 -0.89656 -0.00008 0.00055 0.00382 0.00437 -0.89220 D280 1.17592 0.00008 0.00098 0.00620 0.00718 1.18310 D281 -3.05449 0.00026 0.00091 0.00827 0.00918 -3.04531 D282 1.15413 -0.00014 0.00006 0.00440 0.00446 1.15859 D283 -3.05657 0.00002 0.00050 0.00678 0.00727 -3.04929 D284 -1.00379 0.00019 0.00043 0.00885 0.00927 -0.99452 D285 -3.07424 -0.00013 0.00014 0.00324 0.00338 -3.07086 D286 -1.00176 0.00003 0.00057 0.00562 0.00619 -0.99556 D287 1.05101 0.00020 0.00050 0.00769 0.00820 1.05921 D288 -0.90012 0.00000 0.00275 -0.00539 -0.00264 -0.90276 D289 1.27303 0.00010 0.00293 -0.00385 -0.00092 1.27210 D290 -2.93279 0.00003 0.00302 -0.00665 -0.00363 -2.93641 D291 -1.13922 -0.00012 0.00001 0.00104 0.00104 -1.13817 D292 0.91004 0.00019 0.00045 0.00034 0.00079 0.91083 D293 3.03625 0.00021 0.00047 0.00211 0.00257 3.03883 D294 3.06797 -0.00020 -0.00008 -0.00143 -0.00151 3.06646 D295 -1.16596 0.00011 0.00036 -0.00212 -0.00176 -1.16773 D296 0.96025 0.00013 0.00037 -0.00035 0.00002 0.96028 D297 1.04460 -0.00012 0.00035 -0.00198 -0.00162 1.04298 D298 3.09385 0.00019 0.00080 -0.00267 -0.00187 3.09198 D299 -1.06312 0.00021 0.00081 -0.00090 -0.00009 -1.06321 D300 1.18977 -0.00016 -0.01582 0.01459 -0.00123 1.18854 D301 -0.96024 -0.00014 -0.01611 0.01706 0.00095 -0.95929 D302 -3.01133 -0.00007 -0.01597 0.01658 0.00061 -3.01071 D303 3.11785 -0.00035 -0.00050 0.00068 0.00019 3.11804 D304 -0.00196 0.00024 0.00126 -0.00016 0.00110 -0.00086 D305 1.05978 -0.00002 -0.00257 0.00366 0.00109 1.06087 D306 -3.13673 0.00001 -0.00238 0.00363 0.00126 -3.13547 D307 -1.04788 0.00000 -0.00252 0.00336 0.00083 -1.04705 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.226300 0.001800 NO RMS Displacement 0.036023 0.001200 NO Predicted change in Energy=-2.461377D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 09:53:49 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.160605 0.856956 1.488507 2 6 0 -5.337053 -0.183930 -0.490053 3 6 0 -6.050492 0.919303 -1.279383 4 6 0 -7.420593 1.160421 -0.635975 5 6 0 -7.268900 1.274279 0.859655 6 1 0 -6.217868 0.585186 -2.310975 7 1 0 -7.826536 2.098767 -1.039153 8 1 0 -8.077375 1.709786 1.436237 9 1 0 -5.902849 -1.118893 -0.482247 10 8 0 -5.107678 0.253622 0.850052 11 8 0 -4.015778 -0.367640 -0.944739 12 8 0 -5.294025 2.128006 -1.235216 13 1 0 -4.644678 2.107294 -1.959733 14 8 0 -8.220165 0.045090 -1.036417 15 1 0 -9.073693 0.091631 -0.577719 16 6 0 -5.903509 0.872703 2.976429 17 8 0 -6.313875 1.923317 3.715750 18 8 0 -5.346915 -0.058157 3.506501 19 6 0 -6.648690 3.219621 3.193839 20 1 0 -7.733427 3.315765 3.089469 21 1 0 -6.298249 3.936604 3.938526 22 1 0 -6.170203 3.416359 2.231657 23 6 0 -2.397006 -0.704386 -2.583684 24 6 0 -1.416056 -1.405720 -0.475765 25 6 0 -1.898495 -2.784648 -0.939263 26 6 0 -3.362247 -2.701424 -1.457226 27 6 0 -3.694478 -1.287078 -1.987756 28 1 0 -1.955856 -1.416021 -3.286820 29 1 0 -1.884701 -3.447564 -0.060046 30 1 0 -3.424475 -3.397164 -2.305906 31 1 0 -4.495885 -1.335642 -2.734262 32 1 0 -2.033078 -1.079479 0.370139 33 8 0 -1.499408 -0.423109 -1.509602 34 8 0 -0.089362 -1.481753 0.010935 35 8 0 -1.091683 -3.282894 -1.985677 36 1 0 -0.176067 -3.402521 -1.645750 37 8 0 -4.321713 -2.994184 -0.461211 38 1 0 -4.284896 -3.942181 -0.258527 39 6 0 -2.677126 0.616350 -3.294291 40 8 0 -2.778010 0.430256 -4.603695 41 8 0 -2.833260 1.692258 -2.734022 42 6 0 1.771536 -0.069834 0.475170 43 6 0 3.767891 -1.368186 0.258660 44 6 0 3.362235 -1.455681 -1.238338 45 6 0 1.882907 -1.825233 -1.389404 46 6 0 0.986515 -0.791495 -0.639114 47 1 0 2.353095 0.743293 0.028434 48 1 0 3.972994 -2.245110 -1.699741 49 1 0 1.642630 -1.809658 -2.455016 50 1 0 0.602774 -0.052026 -1.334116 51 1 0 4.085970 -2.340487 0.646393 52 8 0 2.657110 -1.000656 1.107240 53 8 0 4.785707 -0.419845 0.356346 54 8 0 3.523898 -0.223514 -1.903398 55 1 0 4.470559 0.022796 -1.841058 56 8 0 1.630380 -3.163657 -0.954124 57 1 0 1.444542 -3.129714 -0.000264 58 6 0 0.734044 0.602705 1.392034 59 8 0 0.586679 0.404677 2.691226 60 8 0 -0.026839 1.392124 0.843097 61 6 0 1.309759 -0.528559 3.533510 62 1 0 0.704552 -0.592699 4.437535 63 1 0 1.390944 -1.504061 3.058159 64 1 0 2.293755 -0.129606 3.781787 65 6 0 7.141902 -0.021519 0.364647 66 6 0 6.906126 1.980097 1.626060 67 6 0 5.740510 1.418437 2.458307 68 6 0 5.823825 -0.121357 2.529194 69 6 0 5.975992 -0.697550 1.110641 70 1 0 8.077823 -0.297779 0.862297 71 1 0 4.810486 1.690538 1.948796 72 1 0 6.702261 -0.404405 3.119525 73 1 0 6.141029 -1.782186 1.161386 74 1 0 6.757954 3.046959 1.431050 75 8 0 6.982484 1.390648 0.339227 76 8 0 8.074268 1.757761 2.391881 77 1 0 8.800687 2.276828 2.010932 78 8 0 5.690810 2.031380 3.726387 79 1 0 6.582485 1.954453 4.107680 80 8 0 4.710613 -0.704863 3.176633 81 1 0 3.937794 -0.565057 2.600698 82 6 0 7.207712 -0.485174 -1.091697 83 8 0 8.243257 -1.316045 -1.267857 84 8 0 6.427321 -0.175613 -1.969352 85 6 0 8.404857 -1.855306 -2.598035 86 1 0 8.563709 -1.046375 -3.314382 87 1 0 9.279967 -2.501340 -2.542093 88 1 0 7.518728 -2.425469 -2.887063 89 6 0 -3.090090 1.591274 -5.414488 90 1 0 -3.077018 1.232189 -6.441846 91 1 0 -4.077824 1.977542 -5.152593 92 1 0 -2.336227 2.365333 -5.260397 93 19 0 -2.559479 1.743164 0.104253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936956 0.0245752 0.0220499 Leave Link 202 at Thu Oct 23 09:53:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8804.6171180200 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 09:53:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 770 773 786 790 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 09:53:52 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 09:53:52 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.001657 -0.001787 -0.000094 Rot= 1.000000 0.000614 -0.000268 0.000094 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85535272829 Leave Link 401 at Thu Oct 23 09:54:10 2014, MaxMem= 1048576000 cpu: 143.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06654295940 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06654295940 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-03 BMatP= 4.36D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.887 Goal= None Shift= 0.000 GapD= 0.887 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-04 MaxDP=1.48D-02 OVMax= 1.37D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -3496.07467759912 Delta-E= -0.008134639718 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07467759912 IErMin= 2 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 4.36D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: -0.623D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=2.27D-03 DE=-8.13D-03 OVMax= 2.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 1.07D+00 E= -3496.07470273075 Delta-E= -0.000025131631 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07470273075 IErMin= 2 ErrMin= 2.78D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 8.72D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: -0.477D-01 0.627D+00 0.421D+00 Coeff-En: 0.000D+00 0.405D+00 0.595D+00 Coeff: -0.179D-01 0.488D+00 0.530D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=2.76D-03 DE=-2.51D-05 OVMax= 3.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.13D-06 CP: 1.00D+00 1.09D+00 3.08D-01 E= -3496.07475967421 Delta-E= -0.000056943460 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07475967421 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 8.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.161D-01 0.177D+00 0.382D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.338D+00 0.662D+00 Coeff: -0.160D-01 0.176D+00 0.382D+00 0.458D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=1.34D-03 DE=-5.69D-05 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.09D+00 5.53D-01 5.56D-01 E= -3496.07480069403 Delta-E= -0.000041019824 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07480069403 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 5.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.571D-01 0.200D+00 0.278D+00 0.471D+00 Coeff: -0.592D-02 0.571D-01 0.200D+00 0.278D+00 0.471D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.51D-04 DE=-4.10D-05 OVMax= 1.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 1.09D+00 5.64D-01 6.02D-01 6.34D-01 E= -3496.07480177539 Delta-E= -0.000001081355 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07480177539 IErMin= 6 ErrMin= 5.92D-06 ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.881D-02 0.209D-01 0.442D-01 0.211D+00 0.732D+00 Coeff: 0.307D-03-0.881D-02 0.209D-01 0.442D-01 0.211D+00 0.732D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=4.68D-05 DE=-1.08D-06 OVMax= 6.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.09D+00 5.69D-01 6.16D-01 6.95D-01 CP: 7.47D-01 E= -3496.07480183533 Delta-E= -0.000000059947 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07480183533 IErMin= 7 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.902D-02-0.992D-03 0.725D-02 0.896D-01 0.420D+00 Coeff-Com: 0.493D+00 Coeff: 0.560D-03-0.902D-02-0.992D-03 0.725D-02 0.896D-01 0.420D+00 Coeff: 0.493D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.76D-05 DE=-5.99D-08 OVMax= 4.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 5.69D-01 6.17D-01 7.09D-01 CP: 8.13D-01 5.85D-01 E= -3496.07480184588 Delta-E= -0.000000010550 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07480184588 IErMin= 8 ErrMin= 9.06D-07 ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.439D-02-0.356D-02-0.177D-02 0.260D-01 0.160D+00 Coeff-Com: 0.303D+00 0.520D+00 Coeff: 0.305D-03-0.439D-02-0.356D-02-0.177D-02 0.260D-01 0.160D+00 Coeff: 0.303D+00 0.520D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=7.77D-06 DE=-1.06D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 1.09D+00 5.69D-01 6.17D-01 7.12D-01 CP: 8.24D-01 6.66D-01 6.92D-01 E= -3496.07480184733 Delta-E= -0.000000001452 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07480184733 IErMin= 9 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04-0.675D-03-0.187D-02-0.254D-02-0.312D-02 0.859D-02 Coeff-Com: 0.815D-01 0.314D+00 0.604D+00 Coeff: 0.617D-04-0.675D-03-0.187D-02-0.254D-02-0.312D-02 0.859D-02 Coeff: 0.815D-01 0.314D+00 0.604D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.52D-06 DE=-1.45D-09 OVMax= 3.89D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.09D+00 5.69D-01 6.17D-01 7.12D-01 CP: 8.29D-01 6.81D-01 7.77D-01 7.13D-01 E= -3496.07480184716 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07480184733 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-05 0.954D-04-0.654D-03-0.121D-02-0.429D-02-0.115D-01 Coeff-Com: 0.151D-01 0.122D+00 0.346D+00 0.535D+00 Coeff: 0.234D-05 0.954D-04-0.654D-03-0.121D-02-0.429D-02-0.115D-01 Coeff: 0.151D-01 0.122D+00 0.346D+00 0.535D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.14D-06 DE= 1.73D-10 OVMax= 1.52D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 1.09D+00 5.69D-01 6.18D-01 7.12D-01 CP: 8.29D-01 6.86D-01 7.95D-01 7.57D-01 6.59D-01 E= -3496.07480184733 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -3496.07480184733 IErMin=11 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 3.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-05 0.155D-03-0.176D-03-0.442D-03-0.233D-02-0.856D-02 Coeff-Com: -0.121D-02 0.359D-01 0.142D+00 0.342D+00 0.493D+00 Coeff: -0.675D-05 0.155D-03-0.176D-03-0.442D-03-0.233D-02-0.856D-02 Coeff: -0.121D-02 0.359D-01 0.142D+00 0.342D+00 0.493D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=4.47D-07 DE=-1.66D-10 OVMax= 5.97D-07 SCF Done: E(RB3LYP) = -3496.07480185 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0075 KE= 3.470086581576D+03 PE=-2.578149358940D+04 EE= 1.001071508796D+04 Leave Link 502 at Thu Oct 23 09:58:45 2014, MaxMem= 1048576000 cpu: 2195.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 09:58:46 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 09:58:46 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 09:59:59 2014, MaxMem= 1048576000 cpu: 584.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.83279408D+00 6.33101728D-01-2.45677536D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256453 -0.000616860 0.000165367 2 6 0.000885392 -0.000208841 -0.000219558 3 6 -0.000039642 0.000296554 0.000116026 4 6 -0.000065971 -0.000087087 0.000635625 5 6 -0.000281469 0.000393980 -0.000138120 6 1 0.000081959 0.000133620 -0.000060662 7 1 -0.000088730 0.000181705 0.000018693 8 1 0.000010572 0.000053056 0.000074081 9 1 -0.000198794 -0.000034467 0.000060090 10 8 -0.000242385 0.000144603 0.000081636 11 8 0.000217091 -0.000449285 -0.000155244 12 8 -0.000225716 -0.000029102 0.000104605 13 1 -0.000321537 -0.000367949 -0.000609044 14 8 0.000220347 0.000182313 -0.000970950 15 1 0.000046334 -0.000163559 0.000395408 16 6 0.000142558 0.000902964 -0.000144212 17 8 -0.000779236 -0.000337084 0.000366588 18 8 0.000080670 0.000437471 0.000117772 19 6 -0.000254979 -0.000195133 0.000268167 20 1 0.000044511 -0.000009276 0.000019411 21 1 0.000028555 -0.000093219 0.000062415 22 1 0.000306259 -0.000418135 -0.000116226 23 6 -0.000347638 -0.000234924 -0.000519880 24 6 0.000497962 0.000782545 -0.000522235 25 6 -0.000071156 -0.000269010 0.000171420 26 6 -0.000272884 0.000093394 0.000292679 27 6 -0.000216059 -0.000164760 0.000281492 28 1 0.000113852 0.000103509 0.000049871 29 1 0.000124952 0.000096669 0.000042297 30 1 0.000087685 0.000035945 -0.000099302 31 1 -0.000150192 -0.000132114 0.000152435 32 1 -0.000259190 -0.000391805 0.000161296 33 8 -0.000306916 -0.000502330 0.000246107 34 8 -0.000309745 0.000531767 0.000404297 35 8 0.000667859 0.000047389 0.000042040 36 1 -0.000256245 0.000136957 -0.000081920 37 8 -0.000062572 0.000079887 -0.000065410 38 1 -0.000020435 0.000073989 -0.000012347 39 6 0.001236374 -0.000452164 -0.001059988 40 8 -0.000264030 0.000446349 0.000508827 41 8 -0.000119103 0.000366714 0.000024477 42 6 -0.000223463 0.000112116 0.000107843 43 6 0.000043891 0.000302300 -0.000008997 44 6 -0.000255007 0.000144478 -0.000619961 45 6 -0.000059078 0.000027360 0.000365248 46 6 0.000112405 -0.000929807 -0.000408607 47 1 0.000046141 0.000036078 -0.000156357 48 1 0.000056478 -0.000061582 0.000127792 49 1 -0.000115846 -0.000077457 -0.000006086 50 1 0.000123316 0.000200518 -0.000087221 51 1 0.000049141 -0.000015623 0.000006541 52 8 -0.000252540 -0.000150406 0.000296531 53 8 -0.000046006 -0.000417657 0.000331540 54 8 -0.000349167 0.000163834 0.000394424 55 1 0.000199804 0.000086062 0.000033284 56 8 -0.000402482 0.000013564 0.000198966 57 1 0.000057618 -0.000005631 -0.000244743 58 6 -0.000036254 0.000206013 -0.000132708 59 8 0.000326506 -0.000240106 0.000187366 60 8 0.000062621 -0.000156345 -0.000064697 61 6 -0.000647514 -0.000047197 -0.000495981 62 1 0.000023786 -0.000098533 0.000065211 63 1 0.000178679 0.000021347 0.000021242 64 1 0.000328751 0.000124714 -0.000076603 65 6 -0.000247841 -0.001758481 -0.000041888 66 6 0.000454989 -0.000118863 0.000634057 67 6 0.000074211 -0.000008978 -0.000046643 68 6 0.000100121 0.000264661 0.000186408 69 6 -0.000131556 0.000538120 -0.000780730 70 1 -0.000062360 0.000172813 0.000210796 71 1 0.000050924 0.000073465 -0.000119381 72 1 -0.000077443 0.000098835 0.000050343 73 1 -0.000109722 -0.000162681 0.000310140 74 1 -0.000012899 0.000068819 -0.000075941 75 8 -0.000209405 0.000950980 -0.000452053 76 8 -0.000328087 -0.000001840 -0.000322763 77 1 -0.000111804 -0.000028916 0.000061183 78 8 0.000070761 -0.000104612 0.000219504 79 1 -0.000057106 0.000113920 -0.000082326 80 8 -0.000030844 -0.000433437 0.000138529 81 1 -0.000151048 0.000078309 0.000099586 82 6 0.001804562 0.000640167 0.000632960 83 8 -0.000890766 0.000326096 -0.000272891 84 8 0.000012119 -0.000399798 -0.000654569 85 6 0.000153267 -0.000160331 -0.000150092 86 1 -0.000023376 0.000051143 0.000068620 87 1 -0.000017201 -0.000006163 -0.000030685 88 1 -0.000022174 0.000004246 0.000028918 89 6 -0.000188044 0.000005187 -0.000063189 90 1 0.000016373 -0.000053745 0.000043886 91 1 -0.000006625 -0.000003411 0.000029120 92 1 0.000046123 -0.000024971 0.000050668 93 19 0.000778310 0.000277152 0.000406384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804562 RMS 0.000338118 Leave Link 716 at Thu Oct 23 09:59:59 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 0.001450837 RMS 0.000246878 Search for a local minimum. Step number 40 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24688D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 DE= -2.36D-04 DEPred=-2.46D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 4.3261D+00 6.4704D-01 Trust test= 9.61D-01 RLast= 2.16D-01 DXMaxT set to 2.57D+00 ITU= 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 ITU= 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00083 0.00189 0.00324 0.00365 0.00481 Eigenvalues --- 0.00518 0.00562 0.00658 0.00727 0.00742 Eigenvalues --- 0.00773 0.00867 0.00936 0.01114 0.01181 Eigenvalues --- 0.01245 0.01295 0.01403 0.01452 0.01472 Eigenvalues --- 0.01504 0.01512 0.01541 0.01563 0.01590 Eigenvalues --- 0.01593 0.01605 0.01624 0.01686 0.01700 Eigenvalues --- 0.01720 0.01835 0.01912 0.02050 0.02139 Eigenvalues --- 0.02197 0.02245 0.02278 0.02325 0.02567 Eigenvalues --- 0.02804 0.02960 0.02994 0.03105 0.03203 Eigenvalues --- 0.03385 0.03528 0.03640 0.03852 0.03911 Eigenvalues --- 0.04088 0.04111 0.04328 0.04384 0.04432 Eigenvalues --- 0.04550 0.04632 0.04666 0.04690 0.04785 Eigenvalues --- 0.04819 0.04852 0.04885 0.04924 0.04986 Eigenvalues --- 0.05071 0.05178 0.05231 0.05293 0.05419 Eigenvalues --- 0.05482 0.05511 0.05608 0.05615 0.05751 Eigenvalues --- 0.05768 0.05904 0.05997 0.06105 0.06229 Eigenvalues --- 0.06300 0.06430 0.06547 0.06639 0.06699 Eigenvalues --- 0.06801 0.06838 0.06952 0.07046 0.07104 Eigenvalues --- 0.07144 0.07175 0.07253 0.07339 0.07436 Eigenvalues --- 0.07581 0.07666 0.07831 0.07901 0.07967 Eigenvalues --- 0.08058 0.08360 0.08482 0.08580 0.08864 Eigenvalues --- 0.09187 0.09596 0.09980 0.10280 0.10350 Eigenvalues --- 0.10371 0.10507 0.10786 0.10799 0.10881 Eigenvalues --- 0.11014 0.11262 0.11643 0.12114 0.12418 Eigenvalues --- 0.12690 0.12947 0.13623 0.14015 0.14325 Eigenvalues --- 0.14822 0.15077 0.15326 0.15553 0.15845 Eigenvalues --- 0.15961 0.15971 0.15995 0.15997 0.15999 Eigenvalues --- 0.16003 0.16004 0.16011 0.16020 0.16029 Eigenvalues --- 0.16036 0.16049 0.16075 0.16195 0.16315 Eigenvalues --- 0.16433 0.16721 0.17054 0.17116 0.17354 Eigenvalues --- 0.17515 0.17726 0.17906 0.18249 0.18934 Eigenvalues --- 0.19399 0.19627 0.19802 0.20180 0.20786 Eigenvalues --- 0.20946 0.21498 0.21950 0.23068 0.23700 Eigenvalues --- 0.24370 0.24753 0.24881 0.24927 0.25023 Eigenvalues --- 0.25162 0.25206 0.25440 0.25566 0.25911 Eigenvalues --- 0.26106 0.26419 0.26646 0.26714 0.26759 Eigenvalues --- 0.26987 0.27107 0.27276 0.27542 0.27972 Eigenvalues --- 0.28790 0.28894 0.29009 0.29583 0.30286 Eigenvalues --- 0.30990 0.31038 0.31445 0.31465 0.31489 Eigenvalues --- 0.31547 0.31609 0.31664 0.31726 0.31765 Eigenvalues --- 0.31808 0.31836 0.31895 0.31917 0.31941 Eigenvalues --- 0.31969 0.32031 0.32048 0.32114 0.32933 Eigenvalues --- 0.33589 0.33741 0.34011 0.34078 0.34122 Eigenvalues --- 0.34166 0.34204 0.34224 0.34228 0.34239 Eigenvalues --- 0.34271 0.34381 0.34463 0.34631 0.34877 Eigenvalues --- 0.35193 0.38170 0.38421 0.39446 0.40156 Eigenvalues --- 0.40206 0.40582 0.41051 0.41503 0.41930 Eigenvalues --- 0.42059 0.42512 0.42677 0.43073 0.43189 Eigenvalues --- 0.43532 0.44046 0.44309 0.44492 0.44882 Eigenvalues --- 0.45157 0.45305 0.45547 0.45708 0.46054 Eigenvalues --- 0.48284 0.49336 0.51848 0.53522 0.54108 Eigenvalues --- 0.54708 0.55035 0.55739 0.56427 0.56901 Eigenvalues --- 0.57355 0.57659 0.57786 0.57958 0.58077 Eigenvalues --- 0.58171 0.61406 0.79711 0.92618 0.95239 Eigenvalues --- 0.96947 0.97072 1.01067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-8.06536819D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.33D-04 SmlDif= 1.00D-05 RMS Error= 0.8555291578D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07388 0.21879 -0.26499 -0.14078 0.11310 Iteration 1 RMS(Cart)= 0.03230174 RMS(Int)= 0.00027045 Iteration 2 RMS(Cart)= 0.00049534 RMS(Int)= 0.00004855 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004855 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53388 0.00025 0.00003 0.00069 0.00071 2.53459 R2 2.59126 0.00003 -0.00105 -0.00160 -0.00262 2.58864 R3 2.85358 0.00004 -0.00055 -0.00085 -0.00163 2.85195 R4 2.89638 0.00062 -0.00058 0.00141 0.00083 2.89721 R5 2.06520 0.00013 -0.00032 0.00063 0.00031 2.06552 R6 2.69903 0.00037 0.00024 0.00032 0.00053 2.69956 R7 2.66328 0.00000 -0.00052 -0.00076 -0.00132 2.66196 R8 2.89646 0.00004 0.00022 -0.00018 0.00001 2.89646 R9 2.07339 0.00001 -0.00011 0.00011 -0.00001 2.07339 R10 2.69586 -0.00064 0.00049 -0.00049 0.00000 2.69586 R11 2.84897 -0.00006 -0.00031 -0.00061 -0.00098 2.84799 R12 2.07684 0.00018 -0.00031 0.00070 0.00039 2.07723 R13 2.70147 0.00000 0.00047 0.00060 0.00108 2.70255 R14 2.04906 0.00005 -0.00020 0.00012 -0.00008 2.04898 R15 5.75305 -0.00025 -0.00429 0.00696 0.00271 5.75576 R16 2.69674 -0.00022 0.00029 0.00034 0.00064 2.69738 R17 5.23583 0.00038 0.00309 0.00414 0.00733 5.24316 R18 1.83897 0.00025 -0.00011 -0.00021 -0.00032 1.83865 R19 1.83321 0.00014 -0.00005 0.00026 0.00020 1.83341 R20 2.54853 -0.00066 0.00038 -0.00120 -0.00090 2.54763 R21 2.28123 -0.00025 -0.00016 -0.00007 -0.00024 2.28100 R22 2.71549 -0.00056 0.00071 -0.00139 -0.00074 2.71475 R23 9.85032 0.00063 -0.01902 0.13071 0.11168 9.96200 R24 2.06732 -0.00005 -0.00005 -0.00013 -0.00019 2.06713 R25 2.06269 -0.00001 0.00006 0.00017 0.00023 2.06292 R26 2.06443 0.00030 -0.00037 -0.00030 -0.00061 2.06382 R27 8.52741 0.00000 -0.00949 0.10009 0.09070 8.61811 R28 2.91416 0.00044 -0.00146 0.00035 -0.00113 2.91303 R29 2.06615 -0.00005 -0.00002 0.00031 0.00028 2.06643 R30 2.69804 0.00011 0.00107 0.00079 0.00186 2.69990 R31 2.88316 0.00031 0.00073 0.00035 0.00109 2.88425 R32 2.89629 -0.00024 0.00012 -0.00085 -0.00075 2.89554 R33 2.07242 0.00015 -0.00036 0.00027 -0.00009 2.07233 R34 2.69992 -0.00056 -0.00025 -0.00181 -0.00206 2.69787 R35 2.67433 -0.00084 0.00113 -0.00040 0.00073 2.67506 R36 2.93838 0.00013 -0.00007 0.00023 0.00013 2.93850 R37 2.08099 -0.00002 -0.00012 -0.00011 -0.00023 2.08076 R38 2.66858 0.00020 -0.00003 0.00089 0.00086 2.66945 R39 2.92280 -0.00017 -0.00063 -0.00132 -0.00195 2.92085 R40 2.07714 0.00005 -0.00015 0.00017 0.00002 2.07716 R41 2.67136 -0.00003 0.00046 0.00064 0.00111 2.67247 R42 2.07171 0.00001 0.00000 0.00006 0.00006 2.07177 R43 5.48379 0.00030 0.01447 0.01749 0.03195 5.51575 R44 2.70998 -0.00043 0.00124 0.00056 0.00179 2.71178 R45 1.85945 -0.00028 0.00015 -0.00080 -0.00065 1.85880 R46 1.83326 -0.00007 0.00011 -0.00018 -0.00006 1.83320 R47 2.50654 -0.00057 0.00004 -0.00024 -0.00020 2.50634 R48 2.31123 0.00035 -0.00032 -0.00011 -0.00044 2.31080 R49 2.74026 -0.00008 -0.00010 -0.00084 -0.00094 2.73932 R50 2.91452 -0.00049 0.00006 -0.00152 -0.00146 2.91306 R51 2.06919 0.00012 -0.00039 0.00014 -0.00024 2.06895 R52 2.70580 -0.00021 -0.00001 0.00114 0.00114 2.70693 R53 2.90879 -0.00053 -0.00090 -0.00185 -0.00275 2.90604 R54 2.93560 0.00024 0.00005 -0.00030 -0.00025 2.93535 R55 2.06740 0.00003 -0.00019 0.00030 0.00012 2.06752 R56 2.73129 -0.00009 -0.00035 0.00006 -0.00028 2.73101 R57 2.63537 0.00001 0.00040 -0.00037 0.00002 2.63539 R58 2.89554 0.00018 -0.00020 0.00209 0.00189 2.89743 R59 2.07794 0.00002 -0.00009 0.00018 0.00009 2.07803 R60 2.66356 0.00000 -0.00056 -0.00039 -0.00094 2.66261 R61 2.94886 -0.00057 0.00070 -0.00222 -0.00152 2.94734 R62 2.06448 0.00003 -0.00026 -0.00017 -0.00043 2.06405 R63 2.70212 0.00004 -0.00018 -0.00044 -0.00062 2.70150 R64 2.05024 0.00015 -0.00026 0.00066 0.00040 2.05064 R65 2.71415 -0.00004 -0.00077 -0.00099 -0.00176 2.71239 R66 1.85224 0.00022 0.00011 0.00016 0.00027 1.85251 R67 1.83755 -0.00025 0.00015 -0.00049 -0.00034 1.83721 R68 2.49904 -0.00028 -0.00005 0.00016 0.00011 2.49915 R69 2.31710 -0.00011 0.00015 0.00092 0.00107 2.31817 R70 2.74057 -0.00035 0.00033 -0.00014 0.00019 2.74076 R71 2.05941 0.00005 -0.00005 0.00023 0.00018 2.05960 R72 2.05638 -0.00002 0.00052 0.00025 0.00076 2.05714 R73 2.06063 0.00033 -0.00069 -0.00007 -0.00076 2.05987 R74 2.91096 0.00061 -0.00073 -0.00195 -0.00269 2.90827 R75 2.07003 0.00000 -0.00028 0.00012 -0.00016 2.06987 R76 2.68599 0.00099 0.00117 0.00377 0.00493 2.69092 R77 2.89088 0.00025 0.00041 -0.00123 -0.00081 2.89006 R78 2.90720 -0.00017 -0.00040 -0.00080 -0.00120 2.90600 R79 2.06852 0.00008 -0.00020 0.00027 0.00007 2.06858 R80 2.67863 0.00024 0.00081 0.00202 0.00283 2.68145 R81 2.67279 -0.00050 -0.00010 -0.00138 -0.00149 2.67131 R82 2.91712 -0.00002 0.00002 0.00039 0.00041 2.91753 R83 2.06887 0.00003 -0.00012 0.00017 0.00005 2.06893 R84 2.66324 0.00013 -0.00025 -0.00019 -0.00044 2.66280 R85 2.90763 0.00046 0.00051 0.00173 0.00225 2.90988 R86 2.07031 -0.00006 -0.00003 -0.00016 -0.00019 2.07012 R87 2.67174 0.00040 -0.00026 0.00086 0.00059 2.67233 R88 2.07547 0.00016 -0.00019 0.00042 0.00023 2.07570 R89 1.83434 -0.00012 0.00019 -0.00021 -0.00002 1.83432 R90 1.83837 -0.00009 0.00006 -0.00030 -0.00024 1.83814 R91 1.84042 0.00007 -0.00002 0.00009 0.00007 1.84049 R92 2.53092 -0.00070 -0.00003 -0.00019 -0.00022 2.53069 R93 2.29515 0.00036 0.00005 0.00040 0.00045 2.29561 R94 2.72952 0.00012 0.00009 -0.00012 -0.00003 2.72949 R95 2.06383 -0.00001 0.00003 -0.00006 -0.00004 2.06380 R96 2.05825 -0.00001 0.00000 0.00006 0.00006 2.05831 R97 2.06478 0.00001 -0.00006 0.00002 -0.00005 2.06473 R98 2.05675 -0.00002 0.00002 0.00006 0.00008 2.05682 R99 2.06440 0.00001 -0.00002 0.00014 0.00012 2.06452 R100 2.06251 0.00002 0.00004 0.00011 0.00015 2.06265 A1 2.15706 0.00005 0.00043 -0.00085 -0.00035 2.15671 A2 2.21379 -0.00030 0.00025 -0.00423 -0.00403 2.20976 A3 1.90989 0.00025 -0.00069 0.00508 0.00442 1.91431 A4 1.95896 -0.00020 -0.00091 -0.00352 -0.00446 1.95450 A5 1.91500 0.00004 0.00076 0.00070 0.00154 1.91654 A6 1.94343 0.00023 0.00008 0.00131 0.00137 1.94480 A7 1.91615 -0.00007 0.00012 -0.00101 -0.00089 1.91526 A8 1.95644 0.00004 0.00012 0.00062 0.00077 1.95720 A9 1.76408 -0.00003 -0.00004 0.00251 0.00241 1.76648 A10 1.88929 -0.00019 0.00022 0.00048 0.00069 1.88999 A11 1.91348 0.00015 -0.00055 -0.00081 -0.00136 1.91212 A12 1.92526 0.00026 -0.00034 0.00128 0.00093 1.92620 A13 1.88202 0.00001 0.00021 -0.00158 -0.00138 1.88064 A14 1.90468 0.00015 0.00090 0.00300 0.00392 1.90860 A15 1.94766 -0.00039 -0.00040 -0.00233 -0.00273 1.94493 A16 1.91599 0.00024 0.00005 0.00247 0.00247 1.91846 A17 1.88651 0.00007 0.00010 0.00143 0.00154 1.88804 A18 1.83345 -0.00051 0.00127 -0.00522 -0.00392 1.82953 A19 1.91412 -0.00014 0.00018 -0.00119 -0.00100 1.91312 A20 1.97479 0.00030 -0.00028 0.00192 0.00166 1.97644 A21 1.93561 0.00003 -0.00126 0.00054 -0.00073 1.93488 A22 2.12342 -0.00003 -0.00017 0.00161 0.00145 2.12487 A23 2.08507 -0.00004 0.00007 -0.00087 -0.00078 2.08429 A24 2.07468 0.00007 0.00004 -0.00075 -0.00070 2.07399 A25 2.03570 -0.00004 0.00035 -0.00176 -0.00149 2.03422 A26 2.14302 0.00009 -0.00503 0.00956 0.00448 2.14750 A27 1.62528 0.00009 0.00025 -0.00322 -0.00294 1.62234 A28 2.13042 -0.00015 -0.00101 -0.00498 -0.00603 2.12439 A29 1.84555 -0.00009 -0.00278 -0.00220 -0.00494 1.84061 A30 2.27736 0.00027 0.00342 0.00518 0.00866 2.28602 A31 1.88888 -0.00112 -0.00046 -0.00425 -0.00471 1.88417 A32 1.89888 -0.00010 0.00007 -0.00043 -0.00036 1.89852 A33 2.09034 0.00037 -0.00165 -0.00300 -0.00480 2.08555 A34 2.09801 0.00015 0.00087 0.00248 0.00344 2.10145 A35 2.09473 -0.00053 0.00073 0.00038 0.00120 2.09593 A36 2.18286 -0.00020 0.00206 -0.00046 0.00124 2.18410 A37 0.89450 -0.00030 -0.00035 -0.03534 -0.03562 0.85888 A38 1.51813 0.00006 0.00111 -0.00140 -0.00017 1.51796 A39 1.92300 0.00009 -0.00076 0.00003 -0.00070 1.92229 A40 1.84415 -0.00007 0.00056 0.00058 0.00115 1.84530 A41 1.96091 -0.00025 0.00077 -0.00256 -0.00188 1.95904 A42 1.90255 0.00001 -0.00013 0.00092 0.00078 1.90333 A43 1.91181 0.00010 0.00005 0.00138 0.00148 1.91328 A44 1.91981 0.00012 -0.00050 -0.00030 -0.00081 1.91901 A45 2.34468 0.00032 -0.00419 0.01849 0.01431 2.35899 A46 1.91990 0.00002 -0.00003 0.00168 0.00166 1.92156 A47 1.88881 -0.00043 0.00016 -0.00242 -0.00228 1.88652 A48 1.93115 0.00064 0.00165 0.00367 0.00533 1.93647 A49 1.93731 0.00023 -0.00113 -0.00033 -0.00147 1.93584 A50 1.91557 -0.00027 -0.00125 0.00023 -0.00104 1.91453 A51 1.87054 -0.00019 0.00065 -0.00295 -0.00226 1.86827 A52 1.90055 -0.00016 0.00116 -0.00122 -0.00006 1.90049 A53 1.96230 0.00025 0.00008 0.00089 0.00097 1.96327 A54 1.92917 -0.00032 -0.00003 -0.00267 -0.00272 1.92645 A55 1.89729 0.00011 -0.00051 0.00106 0.00055 1.89784 A56 1.85267 0.00012 -0.00061 -0.00042 -0.00104 1.85163 A57 1.91824 -0.00001 -0.00012 0.00231 0.00220 1.92044 A58 1.92720 -0.00021 0.00125 -0.00095 0.00028 1.92748 A59 1.87152 0.00002 -0.00011 -0.00075 -0.00085 1.87067 A60 1.94088 -0.00028 0.00011 -0.00160 -0.00148 1.93940 A61 1.88596 0.00004 -0.00055 0.00144 0.00091 1.88687 A62 1.88586 0.00043 -0.00064 0.00096 0.00032 1.88618 A63 1.95203 -0.00001 -0.00005 0.00095 0.00089 1.95293 A64 1.94487 -0.00009 0.00026 -0.00111 -0.00086 1.94402 A65 1.85107 0.00008 0.00026 0.00003 0.00030 1.85136 A66 1.97484 0.00006 -0.00011 0.00169 0.00158 1.97642 A67 1.87738 0.00000 -0.00006 -0.00076 -0.00082 1.87657 A68 1.86008 -0.00008 0.00031 -0.00098 -0.00066 1.85942 A69 1.95466 0.00003 -0.00068 0.00102 0.00034 1.95499 A70 1.80126 0.00006 -0.00010 0.00078 0.00066 1.80192 A71 1.96798 -0.00036 0.00038 -0.00193 -0.00151 1.96648 A72 1.94082 0.00018 0.00008 -0.00028 -0.00022 1.94060 A73 1.87271 0.00019 -0.00093 -0.00028 -0.00121 1.87150 A74 1.94835 -0.00005 0.00055 0.00297 0.00354 1.95189 A75 1.92845 -0.00001 -0.00001 -0.00103 -0.00106 1.92740 A76 2.03258 0.00014 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0.75330 0.00009 0.00291 0.00519 0.00810 0.76140 D160 2.72482 0.00008 0.00244 0.00497 0.00741 2.73223 D161 -1.43063 0.00014 0.00252 0.00782 0.01034 -1.42029 D162 -1.23710 -0.00010 0.00106 -0.00014 0.00092 -1.23619 D163 2.90258 0.00003 0.00058 0.00088 0.00146 2.90405 D164 0.85400 0.00006 0.00083 0.00184 0.00267 0.85667 D165 1.05393 0.00015 0.00156 -0.00014 0.00132 1.05525 D166 0.72993 0.00014 0.00001 0.00203 0.00198 0.73191 D167 1.35172 0.00000 0.00162 -0.01306 -0.01116 1.34056 D168 0.82710 0.00023 0.00054 0.01485 0.01527 0.84237 D169 -1.06932 0.00008 0.00146 0.00118 0.00252 -1.06681 D170 -1.39332 0.00008 -0.00009 0.00335 0.00318 -1.39015 D171 -0.77153 -0.00007 0.00152 -0.01174 -0.00997 -0.78150 D172 -1.29616 0.00016 0.00044 0.01617 0.01646 -1.27969 D173 2.31461 -0.00007 -0.00764 -0.00432 -0.01196 2.30266 D174 -1.86897 0.00010 -0.00757 -0.00607 -0.01365 -1.88262 D175 0.25395 0.00019 -0.00778 -0.00457 -0.01235 0.24160 D176 3.10556 -0.00030 0.00125 -0.00639 -0.00514 3.10042 D177 0.00430 0.00002 0.00127 0.00247 0.00374 0.00805 D178 3.09460 -0.00001 0.00472 0.00628 0.01100 3.10560 D179 -1.10657 0.00001 0.00487 0.00649 0.01137 -1.09520 D180 1.00794 0.00001 0.00472 0.00644 0.01116 1.01910 D181 -2.78198 0.00005 -0.00495 -0.00216 -0.00711 -2.78909 D182 1.42590 -0.00001 -0.00489 -0.00063 -0.00552 1.42039 D183 -0.70091 0.00000 -0.00581 -0.00075 -0.00656 -0.70748 D184 1.41446 -0.00009 -0.00660 -0.00322 -0.00982 1.40464 D185 -0.66084 -0.00014 -0.00654 -0.00169 -0.00823 -0.66908 D186 -2.78766 -0.00014 -0.00747 -0.00182 -0.00928 -2.79694 D187 -0.78916 0.00025 -0.00329 0.00042 -0.00287 -0.79203 D188 -2.86447 0.00020 -0.00323 0.00195 -0.00128 -2.86574 D189 1.29190 0.00021 -0.00415 0.00183 -0.00232 1.28958 D190 1.24698 0.00022 -0.00004 0.00290 0.00284 1.24982 D191 -0.83235 0.00014 -0.00207 0.00160 -0.00047 -0.83282 D192 -2.92587 0.00004 -0.00298 0.00138 -0.00160 -2.92747 D193 2.13242 -0.00019 -0.01884 -0.01016 -0.02899 2.10342 D194 -1.00212 -0.00006 -0.00820 -0.00407 -0.01226 -1.01438 D195 -2.12526 -0.00007 -0.01701 -0.00788 -0.02489 -2.15015 D196 1.02339 0.00006 -0.00637 -0.00179 -0.00816 1.01523 D197 0.00087 0.00001 -0.01623 -0.00794 -0.02419 -0.02332 D198 -3.13367 0.00014 -0.00560 -0.00185 -0.00745 -3.14112 D199 1.53479 -0.00007 -0.00594 0.00254 -0.00341 1.53138 D200 -0.54020 -0.00007 -0.00564 0.00189 -0.00375 -0.54394 D201 -2.68277 -0.00014 -0.00627 0.00425 -0.00202 -2.68479 D202 -0.49436 -0.00004 -0.00551 0.00018 -0.00533 -0.49969 D203 -2.56934 -0.00004 -0.00521 -0.00047 -0.00567 -2.57502 D204 1.57127 -0.00011 -0.00584 0.00189 -0.00395 1.56732 D205 -2.61175 0.00007 -0.00700 0.00535 -0.00165 -2.61340 D206 1.59645 0.00007 -0.00670 0.00471 -0.00200 1.59446 D207 -0.54612 0.00000 -0.00733 0.00706 -0.00027 -0.54639 D208 -0.62215 -0.00010 0.00588 -0.00104 0.00484 -0.61731 D209 -2.72950 -0.00012 0.00614 -0.00360 0.00254 -2.72696 D210 1.46441 0.00029 0.00826 -0.00436 0.00390 1.46830 D211 -2.32160 -0.00060 0.00820 -0.01481 -0.00662 -2.32822 D212 -0.18492 -0.00028 0.00813 -0.01181 -0.00369 -0.18861 D213 1.82234 -0.00060 0.00675 -0.01138 -0.00463 1.81772 D214 0.99535 0.00011 -0.00115 0.00114 -0.00002 0.99532 D215 3.08031 -0.00001 -0.00142 0.00058 -0.00084 3.07946 D216 -1.18495 0.00010 -0.00176 -0.00007 -0.00184 -1.18679 D217 3.05640 0.00003 -0.00092 0.00039 -0.00053 3.05586 D218 -1.14183 -0.00009 -0.00119 -0.00016 -0.00135 -1.14318 D219 0.87610 0.00003 -0.00153 -0.00081 -0.00235 0.87375 D220 -1.13335 0.00032 -0.00218 0.00235 0.00017 -1.13318 D221 0.95161 0.00020 -0.00245 0.00180 -0.00065 0.95096 D222 2.96954 0.00031 -0.00280 0.00115 -0.00165 2.96789 D223 1.04919 -0.00002 0.00245 0.00346 0.00591 1.05511 D224 -3.11551 -0.00011 0.00291 0.00343 0.00633 -3.10918 D225 -1.05309 0.00008 0.00140 0.00647 0.00787 -1.04522 D226 -2.44871 0.00022 0.00651 0.00363 0.01014 -2.43857 D227 -0.40532 -0.00008 0.00683 0.00026 0.00708 -0.39825 D228 1.70743 -0.00006 0.00769 0.00075 0.00844 1.71587 D229 1.76760 0.00023 0.00722 0.00240 0.00962 1.77722 D230 -2.47220 -0.00007 0.00754 -0.00098 0.00656 -2.46565 D231 -0.35945 -0.00005 0.00840 -0.00049 0.00791 -0.35153 D232 -0.27211 0.00039 0.00654 0.00605 0.01260 -0.25951 D233 1.77127 0.00009 0.00686 0.00268 0.00954 1.78081 D234 -2.39915 0.00011 0.00773 0.00317 0.01089 -2.38826 D235 1.53657 -0.00017 -0.00811 -0.01318 -0.02129 1.51528 D236 -0.62878 0.00003 -0.00825 -0.01434 -0.02258 -0.65136 D237 -2.70722 0.00012 -0.00888 -0.01142 -0.02030 -2.72752 D238 2.52081 0.00032 -0.00348 -0.01249 -0.01596 2.50485 D239 -1.66800 0.00036 -0.00259 -0.01345 -0.01604 -1.68404 D240 0.43971 -0.00022 -0.00344 -0.01672 -0.02016 0.41955 D241 -0.05979 0.00008 0.00967 0.00846 0.01811 -0.04168 D242 3.07461 -0.00005 -0.00121 0.00224 0.00104 3.07565 D243 -2.85908 0.00001 -0.00748 -0.00942 -0.01690 -2.87598 D244 -0.78237 0.00018 -0.00901 -0.00910 -0.01811 -0.80048 D245 1.37605 -0.00009 -0.00817 -0.01001 -0.01818 1.35787 D246 -3.04605 -0.00055 0.00070 -0.00881 -0.00812 -3.05417 D247 1.16148 -0.00018 -0.00021 -0.00749 -0.00771 1.15377 D248 -0.96654 0.00004 0.00047 -0.00623 -0.00577 -0.97231 D249 1.10901 -0.00035 0.00109 -0.00733 -0.00623 1.10278 D250 -0.96664 0.00003 0.00019 -0.00602 -0.00583 -0.97247 D251 -3.09466 0.00025 0.00086 -0.00475 -0.00389 -3.09855 D252 -0.96366 -0.00047 0.00169 -0.00316 -0.00146 -0.96512 D253 -3.03931 -0.00009 0.00078 -0.00185 -0.00106 -3.04037 D254 1.11585 0.00013 0.00145 -0.00058 0.00089 1.11674 D255 1.02550 -0.00030 0.00199 0.00731 0.00929 1.03479 D256 -1.07862 0.00025 0.00155 0.00745 0.00899 -1.06963 D257 -3.13997 0.00100 0.00495 0.00648 0.01143 -3.12854 D258 -1.86261 0.00018 -0.02647 -0.00221 -0.02869 -1.89130 D259 1.25584 -0.00002 -0.02187 -0.00394 -0.02583 1.23001 D260 0.21769 0.00029 -0.02405 0.00341 -0.02065 0.19704 D261 -2.94704 0.00009 -0.01946 0.00168 -0.01779 -2.96483 D262 2.30340 -0.00006 -0.02679 0.00279 -0.02398 2.27942 D263 -0.86134 -0.00026 -0.02219 0.00106 -0.02112 -0.88246 D264 2.97394 0.00008 -0.00140 -0.00157 -0.00297 2.97097 D265 0.91409 0.00002 -0.00088 -0.00054 -0.00142 0.91267 D266 -1.10633 0.00001 -0.00082 -0.00187 -0.00269 -1.10902 D267 0.94436 0.00001 -0.00053 -0.00105 -0.00158 0.94278 D268 -1.11550 -0.00006 -0.00001 -0.00002 -0.00003 -1.11552 D269 -3.13591 -0.00007 0.00005 -0.00135 -0.00130 -3.13722 D270 -1.20525 0.00008 -0.00110 -0.00040 -0.00150 -1.20675 D271 3.01808 0.00001 -0.00058 0.00063 0.00006 3.01814 D272 0.99766 0.00000 -0.00052 -0.00070 -0.00122 0.99644 D273 -1.02339 0.00017 -0.00145 -0.00437 -0.00581 -1.02921 D274 -3.11433 0.00003 -0.00108 -0.00456 -0.00564 -3.11997 D275 1.06169 0.00004 -0.00079 -0.00488 -0.00567 1.05602 D276 -2.91001 0.00011 -0.00167 0.00031 -0.00136 -2.91138 D277 -0.81425 0.00005 -0.00104 0.00148 0.00045 -0.81380 D278 1.22464 -0.00009 -0.00144 0.00111 -0.00032 1.22432 D279 -0.89220 -0.00014 0.00189 0.00215 0.00404 -0.88816 D280 1.18310 -0.00005 0.00319 0.00204 0.00523 1.18833 D281 -3.04531 -0.00013 0.00306 0.00235 0.00541 -3.03990 D282 1.15859 -0.00010 0.00241 0.00179 0.00419 1.16279 D283 -3.04929 -0.00001 0.00370 0.00168 0.00538 -3.04391 D284 -0.99452 -0.00010 0.00357 0.00199 0.00557 -0.98895 D285 -3.07086 -0.00005 0.00131 0.00251 0.00382 -3.06704 D286 -0.99556 0.00004 0.00261 0.00240 0.00501 -0.99055 D287 1.05921 -0.00004 0.00248 0.00271 0.00519 1.06440 D288 -0.90276 0.00011 -0.00308 0.00114 -0.00194 -0.90470 D289 1.27210 0.00001 -0.00206 0.00080 -0.00126 1.27084 D290 -2.93641 0.00009 -0.00358 0.00036 -0.00322 -2.93963 D291 -1.13817 -0.00044 -0.00339 0.00315 -0.00023 -1.13841 D292 0.91083 0.00029 -0.00192 0.00235 0.00043 0.91126 D293 3.03883 0.00008 -0.00247 0.00446 0.00199 3.04081 D294 3.06646 -0.00042 -0.00459 0.00386 -0.00073 3.06573 D295 -1.16773 0.00030 -0.00312 0.00306 -0.00006 -1.16779 D296 0.96028 0.00010 -0.00367 0.00517 0.00149 0.96177 D297 1.04298 -0.00030 -0.00467 0.00457 -0.00010 1.04288 D298 3.09198 0.00043 -0.00321 0.00377 0.00056 3.09254 D299 -1.06321 0.00023 -0.00376 0.00588 0.00212 -1.06109 D300 1.18854 0.00000 -0.00235 0.01178 0.00943 1.19796 D301 -0.95929 -0.00014 -0.00206 0.01109 0.00903 -0.95027 D302 -3.01071 -0.00011 -0.00236 0.01161 0.00925 -3.00146 D303 3.11804 -0.00008 0.00387 -0.00351 0.00037 3.11841 D304 -0.00086 0.00010 -0.00062 -0.00176 -0.00238 -0.00324 D305 1.06087 -0.00003 0.00097 0.00180 0.00278 1.06364 D306 -3.13547 -0.00001 0.00094 0.00202 0.00296 -3.13251 D307 -1.04705 0.00003 0.00075 0.00226 0.00301 -1.04403 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.147296 0.001800 NO RMS Displacement 0.032459 0.001200 NO Predicted change in Energy=-2.100001D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:00:00 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.143174 0.853482 1.510049 2 6 0 -5.323837 -0.173076 -0.475296 3 6 0 -6.043716 0.929391 -1.260690 4 6 0 -7.410167 1.169992 -0.609370 5 6 0 -7.255718 1.268715 0.886533 6 1 0 -6.218472 0.592608 -2.290185 7 1 0 -7.815599 2.113461 -1.001522 8 1 0 -8.064776 1.695559 1.468670 9 1 0 -5.891967 -1.106806 -0.466494 10 8 0 -5.089446 0.261656 0.865156 11 8 0 -4.006132 -0.357765 -0.937710 12 8 0 -5.285541 2.137411 -1.228920 13 1 0 -4.662346 2.120130 -1.975917 14 8 0 -8.212591 0.060384 -1.021860 15 1 0 -9.048377 0.079262 -0.529523 16 6 0 -5.888019 0.863473 2.997477 17 8 0 -6.361018 1.880664 3.745208 18 8 0 -5.287464 -0.043658 3.520372 19 6 0 -6.691351 3.187722 3.248977 20 1 0 -7.774284 3.281405 3.126292 21 1 0 -6.357698 3.888670 4.016472 22 1 0 -6.194497 3.408060 2.301704 23 6 0 -2.408118 -0.699762 -2.596364 24 6 0 -1.412117 -1.395607 -0.494774 25 6 0 -1.899617 -2.774887 -0.950554 26 6 0 -3.366493 -2.691333 -1.459753 27 6 0 -3.700641 -1.277003 -1.986101 28 1 0 -1.971870 -1.415551 -3.298574 29 1 0 -1.880383 -3.434335 -0.068985 30 1 0 -3.433617 -3.385105 -2.309685 31 1 0 -4.512869 -1.324124 -2.720956 32 1 0 -2.021202 -1.067016 0.355900 33 8 0 -1.501997 -0.415501 -1.528938 34 8 0 -0.081985 -1.475995 -0.017123 35 8 0 -1.099065 -3.276171 -2.000934 36 1 0 -0.181681 -3.393655 -1.666057 37 8 0 -4.322042 -2.984680 -0.459325 38 1 0 -4.283593 -3.932751 -0.257448 39 6 0 -2.684389 0.619725 -3.312013 40 8 0 -2.791326 0.427931 -4.620009 41 8 0 -2.841670 1.697380 -2.755941 42 6 0 1.772544 -0.058135 0.444291 43 6 0 3.766179 -1.363914 0.250935 44 6 0 3.373004 -1.449845 -1.249344 45 6 0 1.893700 -1.818248 -1.413084 46 6 0 0.992943 -0.784590 -0.669613 47 1 0 2.359167 0.751746 -0.001406 48 1 0 3.987558 -2.239353 -1.705662 49 1 0 1.660934 -1.801100 -2.480106 50 1 0 0.608509 -0.048685 -1.368332 51 1 0 4.077215 -2.336786 0.643100 52 8 0 2.649835 -0.989224 1.088759 53 8 0 4.785537 -0.418409 0.359583 54 8 0 3.543351 -0.217605 -1.911034 55 1 0 4.491692 0.021300 -1.843399 56 8 0 1.634521 -3.157028 -0.983931 57 1 0 1.459795 -3.129204 -0.027959 58 6 0 0.731745 0.616084 1.353698 59 8 0 0.562804 0.397364 2.646992 60 8 0 -0.020108 1.413149 0.802109 61 6 0 1.276734 -0.549023 3.482556 62 1 0 0.667893 -0.617977 4.383899 63 1 0 1.351530 -1.520678 2.997452 64 1 0 2.262977 -0.161334 3.737893 65 6 0 7.144799 -0.045914 0.387231 66 6 0 6.912901 1.982882 1.608717 67 6 0 5.736269 1.446942 2.441244 68 6 0 5.802340 -0.092490 2.538112 69 6 0 5.964112 -0.695517 1.130526 70 1 0 8.072874 -0.315428 0.902768 71 1 0 4.812238 1.718475 1.920585 72 1 0 6.670477 -0.374482 3.143795 73 1 0 6.114639 -1.781001 1.205214 74 1 0 6.776507 3.047241 1.392402 75 8 0 6.991896 1.368749 0.331979 76 8 0 8.073045 1.763431 2.385992 77 1 0 8.807228 2.268095 2.000626 78 8 0 5.684094 2.081118 3.698479 79 1 0 6.571553 2.000110 4.088351 80 8 0 4.675114 -0.654593 3.180910 81 1 0 3.912044 -0.524466 2.589845 82 6 0 7.230695 -0.530873 -1.060652 83 8 0 8.281710 -1.345436 -1.219611 84 8 0 6.451044 -0.245068 -1.947308 85 6 0 8.459921 -1.899437 -2.541566 86 1 0 8.611198 -1.097768 -3.267619 87 1 0 9.344186 -2.531547 -2.471632 88 1 0 7.584102 -2.486358 -2.828380 89 6 0 -3.107018 1.584700 -5.434579 90 1 0 -3.110018 1.218855 -6.459672 91 1 0 -4.088650 1.979423 -5.162284 92 1 0 -2.346511 2.355379 -5.296475 93 19 0 -2.553339 1.765499 0.101203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936466 0.0245613 0.0220230 Leave Link 202 at Thu Oct 23 10:00:00 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8803.5773775808 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:00:00 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= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 774 786 790 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:00:03 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:00:03 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.003126 0.004040 -0.003658 Rot= 1.000000 0.000304 -0.000040 0.000187 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85541418631 Leave Link 401 at Thu Oct 23 10:00:21 2014, MaxMem= 1048576000 cpu: 143.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06866784159 DIIS: error= 9.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06866784159 IErMin= 1 ErrMin= 9.82D-04 ErrMax= 9.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.12D-02 OVMax= 1.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -3496.07490067046 Delta-E= -0.006232828873 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07490067046 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: -0.622D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.54D-03 DE=-6.23D-03 OVMax= 2.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 1.08D+00 E= -3496.07493113699 Delta-E= -0.000030466530 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07493113699 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 6.37D-05 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: -0.448D-01 0.597D+00 0.448D+00 Coeff-En: 0.000D+00 0.309D+00 0.691D+00 Coeff: -0.187D-01 0.429D+00 0.589D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.08D-03 DE=-3.05D-05 OVMax= 2.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.77D-06 CP: 1.00D+00 1.09D+00 3.33D-01 E= -3496.07495310597 Delta-E= -0.000021968977 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07495310597 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 6.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.164D-01 0.188D+00 0.422D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.410D+00 0.590D+00 Coeff: -0.164D-01 0.188D+00 0.422D+00 0.406D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.09D-03 DE=-2.20D-05 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.09D+00 5.71D-01 5.09D-01 E= -3496.07498971349 Delta-E= -0.000036607518 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07498971349 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.588D-01 0.216D+00 0.247D+00 0.485D+00 Coeff: -0.573D-02 0.588D-01 0.216D+00 0.247D+00 0.485D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.05D-04 DE=-3.66D-05 OVMax= 1.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.71D-07 CP: 1.00D+00 1.09D+00 5.90D-01 5.42D-01 6.32D-01 E= -3496.07499057959 Delta-E= -0.000000866108 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07499057959 IErMin= 6 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03-0.311D-02 0.388D-01 0.576D-01 0.235D+00 0.672D+00 Coeff: -0.154D-03-0.311D-02 0.388D-01 0.576D-01 0.235D+00 0.672D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=3.74D-05 DE=-8.66D-07 OVMax= 6.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.09D+00 5.96D-01 5.55D-01 6.88D-01 CP: 7.23D-01 E= -3496.07499063129 Delta-E= -0.000000051701 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07499063129 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 7.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.784D-02 0.122D-02 0.931D-02 0.872D-01 0.378D+00 Coeff-Com: 0.531D+00 Coeff: 0.463D-03-0.784D-02 0.122D-02 0.931D-02 0.872D-01 0.378D+00 Coeff: 0.531D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.97D-05 DE=-5.17D-08 OVMax= 2.29D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.27D-08 CP: 1.00D+00 1.09D+00 5.96D-01 5.57D-01 7.02D-01 CP: 7.86D-01 6.58D-01 E= -3496.07499064029 Delta-E= -0.000000008993 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07499064029 IErMin= 8 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.429D-02-0.330D-02-0.436D-03 0.266D-01 0.154D+00 Coeff-Com: 0.318D+00 0.509D+00 Coeff: 0.285D-03-0.429D-02-0.330D-02-0.436D-03 0.266D-01 0.154D+00 Coeff: 0.318D+00 0.509D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=7.24D-06 DE=-8.99D-09 OVMax= 9.45D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.09D+00 5.96D-01 5.57D-01 7.05D-01 CP: 7.99D-01 7.14D-01 6.98D-01 E= -3496.07499064114 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07499064114 IErMin= 9 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-04-0.110D-02-0.239D-02-0.223D-02-0.924D-03 0.221D-01 Coeff-Com: 0.963D-01 0.328D+00 0.561D+00 Coeff: 0.854D-04-0.110D-02-0.239D-02-0.223D-02-0.924D-03 0.221D-01 Coeff: 0.963D-01 0.328D+00 0.561D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.26D-06 DE=-8.53D-10 OVMax= 4.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.09D+00 5.96D-01 5.57D-01 7.05D-01 CP: 8.04D-01 7.29D-01 7.83D-01 7.32D-01 E= -3496.07499064137 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07499064137 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-05 0.127D-04-0.815D-03-0.112D-02-0.388D-02-0.816D-02 Coeff-Com: 0.105D-01 0.115D+00 0.319D+00 0.570D+00 Coeff: 0.668D-05 0.127D-04-0.815D-03-0.112D-02-0.388D-02-0.816D-02 Coeff: 0.105D-01 0.115D+00 0.319D+00 0.570D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=7.90D-07 DE=-2.26D-10 OVMax= 1.67D-06 SCF Done: E(RB3LYP) = -3496.07499064 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0075 KE= 3.470092932821D+03 PE=-2.577948306404D+04 EE= 1.000973776299D+04 Leave Link 502 at Thu Oct 23 10:04:36 2014, MaxMem= 1048576000 cpu: 2028.1 (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 10:04:36 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:04:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:05:50 2014, MaxMem= 1048576000 cpu: 585.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.83611588D+00 6.04852758D-01-2.41338253D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257337 -0.000519828 0.000204153 2 6 0.000133546 -0.000096517 -0.000268538 3 6 0.000144137 0.000436379 0.000040463 4 6 0.000001060 -0.000490358 0.000156117 5 6 -0.000339243 0.000418475 -0.000188596 6 1 -0.000037370 0.000062482 0.000048253 7 1 -0.000021773 0.000079247 -0.000027758 8 1 -0.000018269 -0.000081757 0.000008568 9 1 -0.000000444 -0.000099679 0.000154281 10 8 0.000408971 0.000042335 -0.000453293 11 8 -0.000410364 -0.000426472 -0.000181178 12 8 -0.000190825 -0.000163199 0.000052276 13 1 0.000251644 0.000078833 -0.000058491 14 8 -0.000067298 0.000302664 -0.000332952 15 1 -0.000004174 -0.000163891 0.000227768 16 6 0.000438763 0.001291063 -0.000434151 17 8 -0.000752140 -0.000275278 0.001326526 18 8 -0.000016691 -0.000042165 0.000016557 19 6 -0.000182703 -0.000233736 0.000235019 20 1 0.000052542 0.000084215 -0.000011183 21 1 -0.000042667 -0.000043261 0.000041184 22 1 0.000247778 -0.000233982 -0.000379061 23 6 0.000874496 0.000421421 -0.000500386 24 6 0.000601023 0.000724127 0.000082522 25 6 -0.000067894 -0.000309589 -0.000002167 26 6 -0.000334361 -0.000054262 0.000393624 27 6 -0.000200081 0.000103361 0.000194722 28 1 -0.000097533 0.000088577 0.000118530 29 1 0.000116426 -0.000075745 -0.000007896 30 1 0.000050011 -0.000077943 -0.000018503 31 1 -0.000007963 0.000038481 0.000054947 32 1 -0.000312693 -0.000307778 0.000102768 33 8 -0.000046349 -0.000523221 -0.000064096 34 8 0.000035130 0.000847295 -0.000077530 35 8 0.000294936 -0.000070565 0.000214589 36 1 -0.000054255 0.000157052 -0.000028622 37 8 0.000347849 -0.000036664 -0.000293749 38 1 -0.000034231 0.000029393 0.000037214 39 6 -0.000376492 -0.000694727 -0.000482856 40 8 0.000093199 0.000168770 0.000094204 41 8 0.000283364 0.000400251 0.000281145 42 6 0.000349659 0.000207364 0.000676153 43 6 0.000017682 0.001004124 0.000521861 44 6 -0.000171243 -0.000622754 -0.000612853 45 6 0.000163085 -0.000131145 0.000152916 46 6 -0.000710203 -0.000867614 0.000118893 47 1 0.000078951 -0.000050398 -0.000187448 48 1 -0.000090433 -0.000021659 0.000093938 49 1 0.000120395 -0.000042669 -0.000163806 50 1 -0.000056567 0.000177850 -0.000005384 51 1 0.000027894 -0.000098245 -0.000065733 52 8 -0.000286257 -0.000154005 -0.000475024 53 8 -0.000230086 -0.000427144 -0.000010045 54 8 -0.000053673 0.000434586 0.000187569 55 1 0.000106037 -0.000131910 0.000001934 56 8 -0.000075957 -0.000111380 0.000124967 57 1 -0.000110342 0.000127524 -0.000132794 58 6 -0.001313044 -0.000387059 -0.000740312 59 8 0.000542179 0.000264193 0.000097191 60 8 0.000943012 -0.000286067 0.000790655 61 6 -0.001059567 -0.000545866 -0.000134929 62 1 0.000013357 0.000023638 0.000019337 63 1 0.000091619 0.000355079 0.000222396 64 1 0.000195022 0.000325920 0.000151382 65 6 0.000086615 -0.000223579 -0.000187928 66 6 0.000320701 -0.000304843 -0.000271155 67 6 -0.000291690 -0.000360133 -0.000045953 68 6 -0.000060111 0.000129382 -0.000192286 69 6 -0.000083416 0.000059512 -0.000205946 70 1 -0.000126263 0.000124829 0.000250837 71 1 0.000104225 0.000224403 -0.000099346 72 1 -0.000029201 0.000004898 0.000038390 73 1 0.000007886 -0.000126408 0.000179510 74 1 -0.000054519 0.000056821 -0.000026599 75 8 0.000359539 0.000344963 0.000274416 76 8 -0.000075790 -0.000043049 -0.000193935 77 1 -0.000102446 -0.000014956 0.000065327 78 8 -0.000136675 -0.000037983 0.000345839 79 1 0.000036921 0.000122014 -0.000082069 80 8 0.000169189 -0.000341515 0.000225066 81 1 0.000157552 0.000114718 -0.000191362 82 6 0.001200433 0.000683172 0.000494010 83 8 -0.001133095 0.000352616 -0.000137256 84 8 0.000237152 -0.000571950 -0.000831406 85 6 0.000211719 -0.000173604 -0.000183918 86 1 -0.000004820 0.000079484 0.000066944 87 1 -0.000037890 0.000009026 -0.000041082 88 1 -0.000007250 -0.000018260 0.000026238 89 6 -0.000244916 0.000196190 -0.000116325 90 1 0.000040647 -0.000090160 0.000074406 91 1 0.000025155 -0.000022779 0.000016574 92 1 0.000047421 -0.000048168 0.000085788 93 19 0.000389681 0.000079195 -0.000242063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326526 RMS 0.000333033 Leave Link 716 at Thu Oct 23 10:05:50 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 0.001989310 RMS 0.000255490 Search for a local minimum. Step number 41 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25549D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 DE= -1.89D-04 DEPred=-2.10D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.3261D+00 9.1950D-01 Trust test= 8.99D-01 RLast= 3.07D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 ITU= -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00068 0.00175 0.00328 0.00364 0.00445 Eigenvalues --- 0.00514 0.00563 0.00650 0.00714 0.00748 Eigenvalues --- 0.00766 0.00843 0.00983 0.01118 0.01185 Eigenvalues --- 0.01207 0.01292 0.01391 0.01445 0.01473 Eigenvalues --- 0.01504 0.01509 0.01536 0.01558 0.01587 Eigenvalues --- 0.01594 0.01607 0.01640 0.01686 0.01710 Eigenvalues --- 0.01738 0.01847 0.01892 0.02044 0.02177 Eigenvalues --- 0.02213 0.02261 0.02280 0.02326 0.02574 Eigenvalues --- 0.02873 0.02959 0.02984 0.03097 0.03194 Eigenvalues --- 0.03387 0.03537 0.03638 0.03879 0.03918 Eigenvalues --- 0.04101 0.04122 0.04313 0.04393 0.04433 Eigenvalues --- 0.04557 0.04659 0.04667 0.04722 0.04780 Eigenvalues --- 0.04816 0.04840 0.04872 0.04921 0.05016 Eigenvalues --- 0.05067 0.05183 0.05218 0.05277 0.05410 Eigenvalues --- 0.05481 0.05503 0.05602 0.05645 0.05741 Eigenvalues --- 0.05771 0.05911 0.06025 0.06201 0.06235 Eigenvalues --- 0.06291 0.06431 0.06544 0.06646 0.06702 Eigenvalues --- 0.06808 0.06834 0.06942 0.07082 0.07119 Eigenvalues --- 0.07135 0.07247 0.07258 0.07414 0.07445 Eigenvalues --- 0.07573 0.07749 0.07823 0.07890 0.07955 Eigenvalues --- 0.08080 0.08308 0.08499 0.08587 0.08895 Eigenvalues --- 0.09188 0.09609 0.10001 0.10277 0.10350 Eigenvalues --- 0.10367 0.10509 0.10787 0.10796 0.10967 Eigenvalues --- 0.11021 0.11262 0.11636 0.12137 0.12543 Eigenvalues --- 0.12696 0.13096 0.13622 0.14021 0.14547 Eigenvalues --- 0.14795 0.15038 0.15395 0.15592 0.15949 Eigenvalues --- 0.15965 0.15973 0.15996 0.15998 0.16001 Eigenvalues --- 0.16005 0.16010 0.16015 0.16026 0.16035 Eigenvalues --- 0.16042 0.16062 0.16126 0.16237 0.16339 Eigenvalues --- 0.16572 0.16741 0.17047 0.17096 0.17380 Eigenvalues --- 0.17533 0.17787 0.17957 0.18234 0.18975 Eigenvalues --- 0.19414 0.19622 0.19789 0.20193 0.20804 Eigenvalues --- 0.21110 0.21543 0.21899 0.23130 0.23886 Eigenvalues --- 0.24417 0.24734 0.24881 0.24971 0.25023 Eigenvalues --- 0.25174 0.25234 0.25530 0.25691 0.25907 Eigenvalues --- 0.26103 0.26560 0.26660 0.26688 0.26766 Eigenvalues --- 0.26980 0.27093 0.27252 0.27550 0.27967 Eigenvalues --- 0.28792 0.28898 0.29010 0.29591 0.30327 Eigenvalues --- 0.30993 0.31163 0.31444 0.31463 0.31490 Eigenvalues --- 0.31553 0.31612 0.31675 0.31723 0.31768 Eigenvalues --- 0.31815 0.31864 0.31896 0.31919 0.31943 Eigenvalues --- 0.31969 0.32031 0.32049 0.32114 0.32922 Eigenvalues --- 0.33598 0.33752 0.34011 0.34083 0.34121 Eigenvalues --- 0.34166 0.34201 0.34224 0.34228 0.34239 Eigenvalues --- 0.34271 0.34381 0.34463 0.34621 0.34868 Eigenvalues --- 0.35206 0.38119 0.38678 0.39674 0.40140 Eigenvalues --- 0.40183 0.40676 0.41377 0.41514 0.41933 Eigenvalues --- 0.42117 0.42668 0.42757 0.43108 0.43205 Eigenvalues --- 0.43789 0.44036 0.44368 0.44523 0.44917 Eigenvalues --- 0.45159 0.45310 0.45549 0.45750 0.46033 Eigenvalues --- 0.48274 0.49405 0.52061 0.53715 0.54237 Eigenvalues --- 0.54736 0.55033 0.55905 0.56433 0.56947 Eigenvalues --- 0.57370 0.57668 0.57791 0.57962 0.58074 Eigenvalues --- 0.58170 0.67334 0.79102 0.93223 0.95304 Eigenvalues --- 0.96933 0.97641 1.01049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-6.66268867D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.71D-04 SmlDif= 1.00D-05 RMS Error= 0.6858263638D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08332 0.33021 -0.40705 0.21117 -0.21765 Iteration 1 RMS(Cart)= 0.02961940 RMS(Int)= 0.00049765 Iteration 2 RMS(Cart)= 0.00045155 RMS(Int)= 0.00037551 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037551 ITry= 1 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 0.00030 0.00040 0.00088 0.00126 2.53585 R2 2.58864 0.00040 -0.00092 0.00050 0.00104 2.58968 R3 2.85195 0.00023 -0.00069 0.00037 -0.00013 2.85183 R4 2.89721 0.00022 -0.00021 0.00044 0.00015 2.89735 R5 2.06552 0.00009 0.00023 0.00030 0.00053 2.06605 R6 2.69956 0.00003 -0.00044 0.00024 -0.00002 2.69954 R7 2.66196 -0.00012 -0.00036 -0.00074 -0.00053 2.66143 R8 2.89646 0.00016 -0.00068 0.00140 0.00085 2.89731 R9 2.07339 -0.00006 0.00017 -0.00038 -0.00021 2.07318 R10 2.69586 -0.00004 0.00036 0.00016 0.00051 2.69637 R11 2.84799 -0.00007 -0.00025 -0.00019 -0.00035 2.84764 R12 2.07723 0.00009 0.00031 0.00003 0.00034 2.07757 R13 2.70255 -0.00003 0.00036 0.00040 0.00076 2.70330 R14 2.04898 -0.00001 0.00001 -0.00016 -0.00014 2.04884 R15 5.75576 -0.00024 -0.00655 0.01067 0.00481 5.76057 R16 2.69738 -0.00015 0.00003 0.00044 0.00058 2.69796 R17 5.24316 0.00020 -0.00978 0.01235 0.00258 5.24574 R18 1.83865 0.00021 -0.00045 0.00026 -0.00020 1.83846 R19 1.83341 0.00012 -0.00012 0.00031 0.00019 1.83360 R20 2.54763 -0.00011 -0.00024 -0.00002 0.00092 2.54855 R21 2.28100 0.00003 0.00002 0.00005 0.00007 2.28107 R22 2.71475 -0.00023 -0.00015 -0.00073 -0.00092 2.71383 R23 9.96200 0.00081 0.08807 0.07578 0.16163 10.12363 R24 2.06713 -0.00004 -0.00003 -0.00020 -0.00023 2.06691 R25 2.06292 -0.00001 0.00014 0.00007 0.00021 2.06313 R26 2.06382 0.00042 -0.00066 0.00128 0.00137 2.06519 R27 8.61811 -0.00006 0.06801 0.05713 0.12593 8.74405 R28 2.91303 0.00042 -0.00054 0.00110 0.00071 2.91374 R29 2.06643 -0.00017 0.00012 -0.00027 -0.00015 2.06628 R30 2.69990 -0.00014 0.00060 -0.00022 0.00042 2.70032 R31 2.88425 -0.00005 0.00012 -0.00020 -0.00009 2.88416 R32 2.89554 0.00002 -0.00014 0.00023 0.00008 2.89562 R33 2.07233 0.00016 -0.00008 0.00042 0.00034 2.07267 R34 2.69787 -0.00012 -0.00047 -0.00093 -0.00139 2.69647 R35 2.67506 -0.00073 0.00048 -0.00129 -0.00081 2.67425 R36 2.93850 0.00011 -0.00005 0.00024 0.00023 2.93873 R37 2.08076 0.00004 0.00004 -0.00004 0.00000 2.08076 R38 2.66945 -0.00003 0.00006 0.00039 0.00045 2.66990 R39 2.92085 0.00039 -0.00087 0.00080 -0.00006 2.92079 R40 2.07716 0.00006 0.00007 0.00014 0.00022 2.07738 R41 2.67247 -0.00039 0.00032 -0.00048 -0.00016 2.67231 R42 2.07177 -0.00003 0.00018 -0.00026 -0.00008 2.07169 R43 5.51575 0.00014 0.00426 0.01208 0.01621 5.53196 R44 2.71178 -0.00095 0.00067 -0.00123 -0.00056 2.71121 R45 1.85880 -0.00008 -0.00028 -0.00040 -0.00068 1.85812 R46 1.83320 -0.00002 -0.00010 -0.00003 -0.00013 1.83307 R47 2.50634 -0.00017 0.00056 -0.00062 -0.00006 2.50628 R48 2.31080 0.00044 -0.00020 0.00031 0.00011 2.31091 R49 2.73932 0.00001 -0.00030 -0.00045 -0.00075 2.73858 R50 2.91306 0.00017 -0.00045 0.00046 0.00001 2.91307 R51 2.06895 0.00008 -0.00016 0.00017 0.00002 2.06897 R52 2.70693 -0.00010 0.00063 0.00027 0.00090 2.70783 R53 2.90604 0.00054 -0.00040 0.00032 -0.00008 2.90596 R54 2.93535 0.00000 -0.00041 0.00126 0.00084 2.93620 R55 2.06752 0.00007 0.00018 0.00005 0.00023 2.06774 R56 2.73101 0.00058 -0.00005 0.00079 0.00074 2.73175 R57 2.63539 0.00011 0.00025 -0.00085 -0.00060 2.63479 R58 2.89743 -0.00026 0.00053 -0.00061 -0.00007 2.89736 R59 2.07803 -0.00007 0.00019 -0.00019 0.00000 2.07804 R60 2.66261 0.00018 -0.00059 0.00048 -0.00011 2.66250 R61 2.94734 0.00010 0.00078 -0.00144 -0.00066 2.94668 R62 2.06405 0.00013 -0.00002 0.00016 0.00014 2.06419 R63 2.70150 0.00002 -0.00047 -0.00048 -0.00095 2.70055 R64 2.05064 0.00014 0.00016 0.00028 0.00045 2.05109 R65 2.71239 0.00021 -0.00021 -0.00059 -0.00081 2.71158 R66 1.85251 0.00007 0.00006 0.00010 0.00016 1.85267 R67 1.83721 -0.00011 -0.00014 -0.00028 -0.00042 1.83678 R68 2.49915 0.00031 -0.00032 0.00050 0.00018 2.49933 R69 2.31817 -0.00112 0.00054 -0.00053 0.00001 2.31818 R70 2.74076 -0.00033 0.00006 -0.00077 -0.00071 2.74006 R71 2.05960 0.00001 -0.00002 0.00016 0.00014 2.05973 R72 2.05714 -0.00041 0.00040 -0.00062 -0.00022 2.05692 R73 2.05987 0.00033 -0.00055 0.00084 0.00029 2.06016 R74 2.90827 0.00098 -0.00048 0.00073 0.00024 2.90851 R75 2.06987 -0.00002 -0.00014 0.00011 -0.00003 2.06983 R76 2.69092 0.00010 0.00102 0.00179 0.00281 2.69373 R77 2.89006 0.00047 0.00025 -0.00030 -0.00005 2.89001 R78 2.90600 0.00016 -0.00029 -0.00013 -0.00041 2.90559 R79 2.06858 0.00007 0.00006 0.00014 0.00020 2.06879 R80 2.68145 -0.00034 0.00093 0.00020 0.00114 2.68259 R81 2.67131 -0.00021 -0.00028 -0.00087 -0.00115 2.67015 R82 2.91753 -0.00012 0.00031 -0.00027 0.00005 2.91758 R83 2.06893 0.00002 0.00014 -0.00022 -0.00007 2.06885 R84 2.66280 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-0.93824 D302 -3.00146 0.00001 0.01128 0.00151 0.01280 -2.98866 D303 3.11841 0.00003 -0.00138 0.00018 -0.00120 3.11721 D304 -0.00324 0.00017 0.00054 0.00639 0.00693 0.00368 D305 1.06364 -0.00002 0.00222 0.00026 0.00247 1.06612 D306 -3.13251 -0.00002 0.00219 0.00029 0.00248 -3.13003 D307 -1.04403 0.00001 0.00215 0.00053 0.00268 -1.04135 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.211901 0.001800 NO RMS Displacement 0.029792 0.001200 NO Predicted change in Energy=-1.300837D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:05:50 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.151957 0.864473 1.502347 2 6 0 -5.313951 -0.151392 -0.478404 3 6 0 -6.014815 0.961107 -1.266995 4 6 0 -7.389235 1.203649 -0.632316 5 6 0 -7.256843 1.283777 0.866624 6 1 0 -6.177022 0.632751 -2.301138 7 1 0 -7.783554 2.154588 -1.018206 8 1 0 -8.075819 1.701099 1.441612 9 1 0 -5.893881 -1.078208 -0.475590 10 8 0 -5.088901 0.280361 0.864600 11 8 0 -3.994527 -0.350816 -0.928796 12 8 0 -5.247164 2.162764 -1.215435 13 1 0 -4.623150 2.153259 -1.961753 14 8 0 -8.193120 0.104602 -1.070805 15 1 0 -9.028015 0.110318 -0.576437 16 6 0 -5.924273 0.860798 2.994190 17 8 0 -6.469552 1.834542 3.751365 18 8 0 -5.295787 -0.029055 3.514029 19 6 0 -6.776399 3.156931 3.282850 20 1 0 -7.853260 3.259343 3.121008 21 1 0 -6.469832 3.834682 4.081983 22 1 0 -6.240989 3.400074 2.361686 23 6 0 -2.398345 -0.703288 -2.587229 24 6 0 -1.409629 -1.398827 -0.481417 25 6 0 -1.903746 -2.777505 -0.931999 26 6 0 -3.368114 -2.688642 -1.447847 27 6 0 -3.694227 -1.273254 -1.976297 28 1 0 -1.964524 -1.421589 -3.288250 29 1 0 -1.889738 -3.432833 -0.047264 30 1 0 -3.433810 -3.382454 -2.298005 31 1 0 -4.507572 -1.316692 -2.710081 32 1 0 -2.016330 -1.064812 0.369077 33 8 0 -1.492595 -0.422134 -1.518366 34 8 0 -0.079737 -1.488706 -0.006057 35 8 0 -1.100517 -3.286701 -1.976836 36 1 0 -0.184301 -3.401611 -1.638936 37 8 0 -4.329850 -2.978232 -0.452384 38 1 0 -4.294903 -3.926046 -0.249003 39 6 0 -2.668201 0.617767 -3.302335 40 8 0 -2.777563 0.428181 -4.610419 41 8 0 -2.814972 1.696318 -2.745000 42 6 0 1.775908 -0.074425 0.455088 43 6 0 3.773721 -1.371889 0.253772 44 6 0 3.374942 -1.465798 -1.245012 45 6 0 1.895846 -1.838754 -1.399701 46 6 0 0.997325 -0.801689 -0.659006 47 1 0 2.359939 0.738027 0.010647 48 1 0 3.989329 -2.256151 -1.700097 49 1 0 1.658681 -1.829004 -2.465923 50 1 0 0.615104 -0.066318 -1.359865 51 1 0 4.094462 -2.341316 0.646985 52 8 0 2.657714 -1.004479 1.095933 53 8 0 4.785726 -0.418229 0.355599 54 8 0 3.540040 -0.235545 -1.911584 55 1 0 4.489315 0.002205 -1.852232 56 8 0 1.639753 -3.174857 -0.962109 57 1 0 1.480572 -3.143378 -0.003765 58 6 0 0.731260 0.591941 1.365798 59 8 0 0.543278 0.351358 2.652662 60 8 0 -0.008768 1.404120 0.820288 61 6 0 1.245519 -0.606548 3.484347 62 1 0 0.626848 -0.685002 4.378276 63 1 0 1.323474 -1.572376 2.988485 64 1 0 2.229760 -0.223894 3.755197 65 6 0 7.146349 -0.037583 0.369163 66 6 0 6.919546 2.001174 1.575942 67 6 0 5.745102 1.473655 2.416497 68 6 0 5.810355 -0.065021 2.525594 69 6 0 5.969223 -0.681873 1.122922 70 1 0 8.075842 -0.298866 0.886341 71 1 0 4.819792 1.742055 1.896566 72 1 0 6.678873 -0.342570 3.132703 73 1 0 6.121713 -1.766246 1.211702 74 1 0 6.784499 3.064238 1.352009 75 8 0 6.991299 1.377856 0.302562 76 8 0 8.082240 1.784137 2.348962 77 1 0 8.815590 2.285008 1.957416 78 8 0 5.697597 2.118169 3.668674 79 1 0 6.586294 2.040418 4.056064 80 8 0 4.683808 -0.621280 3.174677 81 1 0 3.923199 -0.505475 2.577271 82 6 0 7.233845 -0.530924 -1.075762 83 8 0 8.285322 -1.344799 -1.230237 84 8 0 6.450315 -0.258535 -1.963551 85 6 0 8.463640 -1.907174 -2.548665 86 1 0 8.615962 -1.109886 -3.279323 87 1 0 9.347253 -2.539706 -2.474612 88 1 0 7.587240 -2.494844 -2.832153 89 6 0 -3.088591 1.587143 -5.422962 90 1 0 -3.102661 1.220368 -6.447618 91 1 0 -4.064222 1.991715 -5.143567 92 1 0 -2.319520 2.350482 -5.291178 93 19 0 -2.540289 1.773102 0.110396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936387 0.0245156 0.0220121 Leave Link 202 at Thu Oct 23 10:05:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8801.5870820695 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:05:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.86D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 770 774 786 791 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:05:53 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:05:53 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.002084 0.001414 -0.000576 Rot= 1.000000 0.000384 -0.000063 0.000064 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85566546285 Leave Link 401 at Thu Oct 23 10:06:11 2014, MaxMem= 1048576000 cpu: 144.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.06979131172 DIIS: error= 1.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.06979131172 IErMin= 1 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.887 Goal= None Shift= 0.000 GapD= 0.887 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.04D-04 MaxDP=1.05D-02 OVMax= 1.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -3496.07506652396 Delta-E= -0.005275212246 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07506652396 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.685D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.10D-03 DE=-5.28D-03 OVMax= 3.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.08D+00 E= -3496.07511427616 Delta-E= -0.000047752197 Rises=F Damp=F DIIS: error= 9.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07511427616 IErMin= 3 ErrMin= 9.72D-05 ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 5.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.529D+00 0.513D+00 Coeff: -0.416D-01 0.529D+00 0.513D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=7.94D-04 DE=-4.78D-05 OVMax= 1.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 1.00D+00 1.09D+00 5.96D-01 E= -3496.07513611823 Delta-E= -0.000021842072 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07513611823 IErMin= 4 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 3.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.160D+00 0.322D+00 0.531D+00 Coeff: -0.136D-01 0.160D+00 0.322D+00 0.531D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.27D-04 DE=-2.18D-05 OVMax= 7.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.09D+00 6.98D-01 6.58D-01 E= -3496.07514132557 Delta-E= -0.000005207337 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07514132557 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-07 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.568D-01 0.159D+00 0.331D+00 0.458D+00 Coeff: -0.516D-02 0.568D-01 0.159D+00 0.331D+00 0.458D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.24D-04 DE=-5.21D-06 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.56D-07 CP: 1.00D+00 1.09D+00 7.11D-01 7.08D-01 6.25D-01 E= -3496.07514192998 Delta-E= -0.000000604410 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07514192998 IErMin= 6 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 8.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.786D-02 0.122D-01 0.582D-01 0.237D+00 0.700D+00 Coeff: 0.323D-03-0.786D-02 0.122D-01 0.582D-01 0.237D+00 0.700D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=2.63D-05 DE=-6.04D-07 OVMax= 8.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 7.17D-01 7.30D-01 7.01D-01 CP: 7.49D-01 E= -3496.07514197951 Delta-E= -0.000000049535 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07514197951 IErMin= 7 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.886D-02-0.608D-02 0.450D-02 0.916D-01 0.378D+00 Coeff-Com: 0.541D+00 Coeff: 0.574D-03-0.886D-02-0.608D-02 0.450D-02 0.916D-01 0.378D+00 Coeff: 0.541D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.04D-05 DE=-4.95D-08 OVMax= 2.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 1.00D+00 1.09D+00 7.18D-01 7.32D-01 7.20D-01 CP: 8.22D-01 7.02D-01 E= -3496.07514198649 Delta-E= -0.000000006979 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07514198649 IErMin= 8 ErrMin= 7.04D-07 ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 7.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.329D-02-0.454D-02-0.526D-02 0.162D-01 0.102D+00 Coeff-Com: 0.268D+00 0.627D+00 Coeff: 0.234D-03-0.329D-02-0.454D-02-0.526D-02 0.162D-01 0.102D+00 Coeff: 0.268D+00 0.627D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=4.45D-06 DE=-6.98D-09 OVMax= 9.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.09D+00 7.19D-01 7.33D-01 7.25D-01 CP: 8.39D-01 7.58D-01 8.45D-01 E= -3496.07514198642 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07514198649 IErMin= 9 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04-0.548D-03-0.196D-02-0.437D-02-0.535D-02 0.111D-02 Coeff-Com: 0.868D-01 0.438D+00 0.486D+00 Coeff: 0.512D-04-0.548D-03-0.196D-02-0.437D-02-0.535D-02 0.111D-02 Coeff: 0.868D-01 0.438D+00 0.486D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.32D-06 DE= 7.64D-11 OVMax= 4.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.09D+00 7.19D-01 7.33D-01 7.26D-01 CP: 8.41D-01 7.83D-01 9.12D-01 6.23D-01 E= -3496.07514198697 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07514198697 IErMin=10 ErrMin= 9.27D-08 ErrMax= 9.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-05 0.159D-03-0.507D-03-0.179D-02-0.530D-02-0.133D-01 Coeff-Com: 0.130D-01 0.159D+00 0.267D+00 0.581D+00 Coeff: -0.317D-05 0.159D-03-0.507D-03-0.179D-02-0.530D-02-0.133D-01 Coeff: 0.130D-01 0.159D+00 0.267D+00 0.581D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=9.46D-07 DE=-5.51D-10 OVMax= 1.76D-06 SCF Done: E(RB3LYP) = -3496.07514199 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0075 KE= 3.470085957147D+03 PE=-2.577552181636D+04 EE= 1.000777363516D+04 Leave Link 502 at Thu Oct 23 10:10:22 2014, MaxMem= 1048576000 cpu: 2000.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:10:23 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:10:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:11:36 2014, MaxMem= 1048576000 cpu: 583.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.83891330D+00 6.01483357D-01-2.40441884D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474973 -0.000203812 -0.000104057 2 6 0.000118914 0.000025070 0.000001035 3 6 0.000221029 0.000204548 0.000105999 4 6 -0.000024689 -0.000346349 -0.000079376 5 6 -0.000033233 0.000168908 -0.000064312 6 1 -0.000062240 0.000132622 0.000011376 7 1 0.000038688 0.000023824 -0.000058110 8 1 0.000003932 -0.000092579 -0.000004939 9 1 0.000129086 -0.000085824 0.000040243 10 8 0.000043608 0.000195075 0.000233547 11 8 -0.000773152 -0.000572171 -0.000052127 12 8 -0.000473541 -0.000001245 0.000071929 13 1 0.000101961 -0.000175271 -0.000341891 14 8 0.000065165 0.000346898 -0.000157595 15 1 0.000073220 -0.000038411 0.000168171 16 6 0.000572134 0.000202248 0.000113006 17 8 -0.000597743 -0.000342485 0.000565952 18 8 0.000160254 -0.000259741 -0.000202324 19 6 0.000173218 0.000257050 -0.000151807 20 1 0.000000277 0.000055811 -0.000030155 21 1 -0.000041861 0.000077639 -0.000036456 22 1 -0.000154896 0.000027839 0.000029864 23 6 0.000613453 0.000400871 -0.000003507 24 6 0.000422667 0.000171686 0.000194091 25 6 -0.000000450 -0.000156301 -0.000219396 26 6 -0.000243121 -0.000136415 0.000354160 27 6 -0.000029255 0.000200904 0.000116771 28 1 -0.000081062 0.000066765 0.000060680 29 1 -0.000025364 -0.000076082 -0.000038598 30 1 0.000032252 -0.000009460 -0.000020378 31 1 0.000062436 0.000004148 -0.000004939 32 1 -0.000200145 -0.000108221 -0.000026953 33 8 -0.000238528 -0.000335116 -0.000332223 34 8 0.000117765 0.000802914 -0.000026477 35 8 -0.000108061 0.000009142 0.000044164 36 1 0.000090681 -0.000044230 0.000176251 37 8 0.000300645 0.000154350 -0.000263821 38 1 -0.000018259 -0.000028188 0.000038058 39 6 0.000210989 -0.000510767 -0.000437772 40 8 -0.000134765 -0.000070474 0.000373947 41 8 0.000025240 0.000392222 0.000104128 42 6 0.000738755 -0.000083122 0.000472025 43 6 0.000100499 0.000652478 0.000620156 44 6 -0.000201964 -0.000499677 -0.000205206 45 6 0.000214186 0.000156110 -0.000099188 46 6 -0.000844758 -0.000580063 0.000043606 47 1 -0.000093954 0.000006470 -0.000008377 48 1 -0.000067118 0.000036221 0.000060859 49 1 0.000035864 0.000036096 -0.000116987 50 1 0.000083901 0.000101931 0.000090446 51 1 -0.000013262 -0.000033110 0.000012153 52 8 -0.000353610 -0.000071201 -0.000373167 53 8 -0.000092566 -0.000024972 -0.000338433 54 8 -0.000032610 0.000173491 0.000011022 55 1 -0.000009401 0.000063609 0.000003626 56 8 0.000020535 -0.000110426 0.000032959 57 1 -0.000197300 0.000010941 0.000028255 58 6 -0.001200218 0.000283954 -0.000569198 59 8 0.000677377 0.000194252 0.000222628 60 8 0.000810471 -0.000500316 0.000407919 61 6 -0.000711169 -0.000438012 -0.000224576 62 1 -0.000020203 -0.000009168 -0.000064894 63 1 0.000174388 0.000225611 0.000079220 64 1 0.000386084 0.000173403 -0.000035692 65 6 0.000323291 0.000942683 -0.000136276 66 6 0.000033684 -0.000201582 -0.000745406 67 6 -0.000293217 -0.000463634 -0.000139935 68 6 -0.000055963 0.000151209 -0.000062130 69 6 -0.000054345 -0.000388621 0.000128620 70 1 -0.000140746 -0.000062527 0.000143147 71 1 0.000060889 0.000185778 -0.000110137 72 1 0.000075375 0.000062074 -0.000026707 73 1 0.000188789 -0.000004056 -0.000078489 74 1 -0.000029775 0.000029558 0.000065280 75 8 0.000320753 -0.000254142 0.000578591 76 8 0.000077803 -0.000018637 0.000033821 77 1 0.000002993 0.000042313 0.000031445 78 8 -0.000189087 -0.000010606 0.000306305 79 1 0.000130990 0.000068903 -0.000040524 80 8 0.000144838 -0.000309804 -0.000031324 81 1 -0.000186180 0.000206288 0.000188092 82 6 -0.000038303 -0.000495468 0.000491498 83 8 -0.000395142 0.000420975 0.000011956 84 8 0.000182148 -0.000024465 -0.000512978 85 6 0.000128338 -0.000162866 -0.000153906 86 1 -0.000005571 0.000047249 0.000040948 87 1 -0.000022566 0.000026972 -0.000013184 88 1 0.000009150 -0.000003265 0.000015291 89 6 -0.000175077 0.000309995 -0.000229557 90 1 0.000024571 -0.000016938 0.000037797 91 1 0.000033048 -0.000052169 -0.000005166 92 1 0.000024317 -0.000042464 0.000060349 93 19 0.000558795 -0.000074643 -0.000042736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200218 RMS 0.000266733 Leave Link 716 at Thu Oct 23 10:11:36 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000699 RMS 0.000145566 Search for a local minimum. Step number 42 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14557D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 DE= -1.51D-04 DEPred=-1.30D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.3261D+00 1.0156D+00 Trust test= 1.16D+00 RLast= 3.39D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 ITU= 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00190 0.00322 0.00354 0.00438 Eigenvalues --- 0.00509 0.00561 0.00643 0.00703 0.00722 Eigenvalues --- 0.00777 0.00830 0.00992 0.01125 0.01180 Eigenvalues --- 0.01192 0.01287 0.01378 0.01438 0.01477 Eigenvalues --- 0.01504 0.01511 0.01524 0.01558 0.01581 Eigenvalues --- 0.01593 0.01605 0.01634 0.01685 0.01710 Eigenvalues --- 0.01745 0.01835 0.01854 0.02035 0.02191 Eigenvalues --- 0.02240 0.02248 0.02318 0.02330 0.02567 Eigenvalues --- 0.02827 0.02936 0.02973 0.03095 0.03184 Eigenvalues --- 0.03383 0.03556 0.03623 0.03785 0.03941 Eigenvalues --- 0.04104 0.04115 0.04335 0.04393 0.04435 Eigenvalues --- 0.04565 0.04663 0.04669 0.04716 0.04796 Eigenvalues --- 0.04821 0.04846 0.04893 0.04918 0.05016 Eigenvalues --- 0.05076 0.05176 0.05217 0.05263 0.05408 Eigenvalues --- 0.05473 0.05494 0.05594 0.05637 0.05730 Eigenvalues --- 0.05777 0.05920 0.06006 0.06160 0.06233 Eigenvalues --- 0.06294 0.06452 0.06536 0.06648 0.06703 Eigenvalues --- 0.06805 0.06843 0.06952 0.07070 0.07107 Eigenvalues --- 0.07129 0.07251 0.07255 0.07395 0.07452 Eigenvalues --- 0.07556 0.07585 0.07789 0.07922 0.07958 Eigenvalues --- 0.08033 0.08086 0.08413 0.08615 0.08890 Eigenvalues --- 0.09186 0.09672 0.10006 0.10266 0.10352 Eigenvalues --- 0.10366 0.10505 0.10786 0.10799 0.10934 Eigenvalues --- 0.11041 0.11255 0.11610 0.12138 0.12558 Eigenvalues --- 0.12679 0.13020 0.13605 0.13978 0.14526 Eigenvalues --- 0.14857 0.15048 0.15385 0.15630 0.15890 Eigenvalues --- 0.15966 0.15975 0.15996 0.15998 0.16001 Eigenvalues --- 0.16005 0.16006 0.16020 0.16021 0.16034 Eigenvalues --- 0.16055 0.16064 0.16071 0.16256 0.16348 Eigenvalues --- 0.16717 0.16832 0.17035 0.17201 0.17378 Eigenvalues --- 0.17535 0.17862 0.18012 0.18334 0.18966 Eigenvalues --- 0.19355 0.19743 0.19972 0.20194 0.20816 Eigenvalues --- 0.21095 0.21569 0.21960 0.23144 0.23885 Eigenvalues --- 0.24421 0.24715 0.24867 0.24948 0.25026 Eigenvalues --- 0.25172 0.25245 0.25533 0.25623 0.25947 Eigenvalues --- 0.26152 0.26413 0.26625 0.26694 0.26758 Eigenvalues --- 0.26922 0.27057 0.27267 0.27552 0.27949 Eigenvalues --- 0.28783 0.28869 0.29012 0.29584 0.30344 Eigenvalues --- 0.31121 0.31268 0.31447 0.31470 0.31488 Eigenvalues --- 0.31558 0.31611 0.31669 0.31729 0.31777 Eigenvalues --- 0.31818 0.31886 0.31901 0.31924 0.31943 Eigenvalues --- 0.31969 0.32033 0.32049 0.32114 0.32947 Eigenvalues --- 0.33519 0.33735 0.33967 0.34028 0.34085 Eigenvalues --- 0.34164 0.34203 0.34224 0.34227 0.34239 Eigenvalues --- 0.34271 0.34382 0.34463 0.34568 0.34887 Eigenvalues --- 0.35210 0.38513 0.38642 0.39665 0.40080 Eigenvalues --- 0.40166 0.40693 0.41089 0.41577 0.41988 Eigenvalues --- 0.42151 0.42684 0.42828 0.43064 0.43206 Eigenvalues --- 0.43651 0.44036 0.44277 0.44485 0.44946 Eigenvalues --- 0.45194 0.45325 0.45533 0.45640 0.46049 Eigenvalues --- 0.48321 0.49463 0.51842 0.53362 0.54058 Eigenvalues --- 0.54592 0.55045 0.55812 0.56415 0.56865 Eigenvalues --- 0.57368 0.57648 0.57723 0.57940 0.58082 Eigenvalues --- 0.58164 0.70190 0.79607 0.93089 0.95125 Eigenvalues --- 0.96822 0.97060 1.01072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.89947046D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.94D-04 SmlDif= 1.00D-05 RMS Error= 0.4991999627D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17319 -0.03313 -0.28791 -0.04784 0.19569 Iteration 1 RMS(Cart)= 0.02521556 RMS(Int)= 0.00017954 Iteration 2 RMS(Cart)= 0.00029812 RMS(Int)= 0.00006573 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006573 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53585 0.00005 0.00021 0.00039 0.00059 2.53645 R2 2.58968 0.00001 0.00073 -0.00038 0.00058 2.59026 R3 2.85183 0.00008 0.00036 0.00014 0.00047 2.85230 R4 2.89735 0.00028 0.00076 0.00020 0.00095 2.89830 R5 2.06605 0.00000 0.00028 -0.00004 0.00024 2.06628 R6 2.69954 0.00010 0.00009 0.00028 0.00041 2.69995 R7 2.66143 -0.00017 0.00020 -0.00082 -0.00058 2.66085 R8 2.89731 -0.00012 0.00011 -0.00018 -0.00007 2.89725 R9 2.07318 -0.00004 0.00001 -0.00022 -0.00021 2.07297 R10 2.69637 -0.00036 -0.00030 -0.00029 -0.00059 2.69578 R11 2.84764 0.00003 0.00007 -0.00009 -0.00004 2.84760 R12 2.07757 0.00003 0.00029 -0.00002 0.00026 2.07783 R13 2.70330 -0.00032 -0.00003 -0.00022 -0.00025 2.70305 R14 2.04884 -0.00004 0.00007 -0.00030 -0.00022 2.04862 R15 5.76057 0.00008 0.00526 0.00855 0.01393 5.77451 R16 2.69796 -0.00019 0.00003 -0.00012 -0.00011 2.69786 R17 5.24574 0.00025 0.00147 0.01070 0.01215 5.25789 R18 1.83846 0.00033 0.00005 0.00023 0.00027 1.83873 R19 1.83360 0.00002 0.00010 0.00006 0.00017 1.83377 R20 2.54855 0.00034 -0.00005 0.00165 0.00177 2.55033 R21 2.28107 0.00019 0.00006 0.00021 0.00027 2.28134 R22 2.71383 0.00045 -0.00072 0.00151 0.00073 2.71456 R23 10.12363 0.00022 0.04290 0.06178 0.10450 10.22814 R24 2.06691 0.00001 -0.00004 -0.00003 -0.00006 2.06684 R25 2.06313 0.00001 0.00000 0.00013 0.00013 2.06326 R26 2.06519 -0.00003 0.00054 -0.00021 0.00031 2.06550 R27 8.74405 0.00008 0.03082 0.04976 0.08061 8.82466 R28 2.91374 0.00035 0.00104 0.00069 0.00171 2.91545 R29 2.06628 -0.00011 -0.00004 -0.00017 -0.00021 2.06607 R30 2.70032 -0.00027 -0.00028 -0.00103 -0.00132 2.69900 R31 2.88416 0.00004 -0.00020 -0.00028 -0.00048 2.88368 R32 2.89562 0.00020 -0.00021 0.00163 0.00143 2.89705 R33 2.07267 0.00006 0.00026 0.00017 0.00042 2.07310 R34 2.69647 0.00001 -0.00026 -0.00065 -0.00091 2.69556 R35 2.67425 -0.00021 -0.00079 -0.00010 -0.00089 2.67336 R36 2.93873 -0.00005 0.00023 -0.00039 -0.00014 2.93859 R37 2.08076 0.00002 0.00002 0.00002 0.00003 2.08080 R38 2.66990 -0.00016 0.00011 -0.00038 -0.00027 2.66963 R39 2.92079 0.00010 0.00015 0.00014 0.00029 2.92108 R40 2.07738 0.00002 0.00011 0.00004 0.00015 2.07753 R41 2.67231 -0.00038 -0.00023 -0.00073 -0.00096 2.67134 R42 2.07169 -0.00004 -0.00003 -0.00026 -0.00029 2.07140 R43 5.53196 -0.00007 -0.00247 0.00117 -0.00128 5.53068 R44 2.71121 -0.00048 -0.00069 -0.00078 -0.00147 2.70974 R45 1.85812 0.00015 -0.00025 0.00019 -0.00005 1.85807 R46 1.83307 0.00004 -0.00009 0.00012 0.00003 1.83310 R47 2.50628 -0.00022 -0.00012 -0.00017 -0.00029 2.50599 R48 2.31091 0.00039 0.00018 0.00018 0.00036 2.31127 R49 2.73858 0.00025 -0.00013 0.00031 0.00018 2.73876 R50 2.91307 0.00037 -0.00013 0.00116 0.00102 2.91409 R51 2.06897 -0.00004 0.00020 -0.00036 -0.00017 2.06880 R52 2.70783 -0.00035 0.00034 -0.00028 0.00005 2.70788 R53 2.90596 -0.00021 0.00024 -0.00026 -0.00002 2.90593 R54 2.93620 0.00012 0.00021 0.00129 0.00150 2.93769 R55 2.06774 0.00003 0.00012 0.00012 0.00024 2.06799 R56 2.73175 -0.00016 0.00049 -0.00004 0.00045 2.73220 R57 2.63479 -0.00005 -0.00052 -0.00122 -0.00173 2.63305 R58 2.89736 -0.00014 0.00007 -0.00035 -0.00027 2.89709 R59 2.07804 -0.00009 0.00005 -0.00032 -0.00028 2.07776 R60 2.66250 0.00019 0.00018 0.00029 0.00047 2.66297 R61 2.94668 0.00007 -0.00080 0.00040 -0.00040 2.94628 R62 2.06419 0.00011 0.00013 0.00028 0.00040 2.06460 R63 2.70055 0.00014 -0.00003 0.00002 -0.00001 2.70054 R64 2.05109 -0.00002 0.00020 -0.00015 0.00006 2.05114 R65 2.71158 0.00026 0.00017 -0.00004 0.00013 2.71172 R66 1.85267 0.00001 0.00006 0.00001 0.00007 1.85274 R67 1.83678 0.00006 -0.00020 0.00016 -0.00003 1.83675 R68 2.49933 -0.00012 -0.00022 -0.00045 -0.00067 2.49866 R69 2.31818 -0.00100 -0.00003 -0.00095 -0.00098 2.31720 R70 2.74006 -0.00020 -0.00037 -0.00086 -0.00123 2.73882 R71 2.05973 -0.00004 0.00006 -0.00014 -0.00008 2.05965 R72 2.05692 -0.00023 -0.00024 -0.00043 -0.00067 2.05625 R73 2.06016 0.00040 0.00044 0.00091 0.00135 2.06151 R74 2.90851 0.00031 0.00038 -0.00045 -0.00007 2.90845 R75 2.06983 -0.00004 0.00003 -0.00020 -0.00017 2.06966 R76 2.69373 -0.00042 0.00040 -0.00023 0.00017 2.69391 R77 2.89001 0.00016 -0.00019 -0.00018 -0.00037 2.88964 R78 2.90559 0.00022 0.00010 0.00095 0.00105 2.90664 R79 2.06879 0.00002 0.00014 -0.00002 0.00012 2.06891 R80 2.68259 -0.00053 0.00005 -0.00028 -0.00023 2.68237 R81 2.67015 0.00010 -0.00032 0.00000 -0.00032 2.66983 R82 2.91758 -0.00019 -0.00002 -0.00089 -0.00091 2.91668 R83 2.06885 0.00005 0.00003 0.00001 0.00004 2.06889 R84 2.66284 0.00027 0.00014 0.00048 0.00061 2.66345 R85 2.91118 -0.00003 0.00015 -0.00031 -0.00016 2.91102 R86 2.07004 0.00003 -0.00004 0.00009 0.00005 2.07009 R87 2.67237 0.00015 0.00017 0.00000 0.00017 2.67254 R88 2.07612 0.00002 0.00022 -0.00002 0.00020 2.07632 R89 1.83409 0.00001 -0.00015 0.00008 -0.00006 1.83402 R90 1.83789 0.00010 -0.00009 0.00017 0.00008 1.83798 R91 1.84074 0.00005 0.00010 0.00024 0.00033 1.84108 R92 2.52959 -0.00041 -0.00026 -0.00069 -0.00095 2.52864 R93 2.29606 0.00025 0.00008 0.00033 0.00041 2.29648 R94 2.72954 0.00014 0.00001 0.00021 0.00022 2.72975 R95 2.06381 0.00000 -0.00002 0.00003 0.00001 2.06382 R96 2.05829 -0.00003 -0.00001 -0.00010 -0.00010 2.05818 R97 2.06473 -0.00001 0.00003 -0.00005 -0.00002 2.06472 R98 2.05680 -0.00003 -0.00002 -0.00007 -0.00009 2.05671 R99 2.06456 -0.00005 0.00003 -0.00011 -0.00008 2.06448 R100 2.06277 -0.00001 0.00001 -0.00001 0.00000 2.06277 A1 2.15487 0.00003 -0.00063 -0.00047 -0.00116 2.15371 A2 2.20595 0.00023 -0.00121 0.00057 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3.11721 0.00016 -0.00258 0.00611 0.00353 3.12074 D304 0.00368 -0.00006 0.00155 0.00060 0.00216 0.00584 D305 1.06612 -0.00002 -0.00026 -0.00046 -0.00072 1.06539 D306 -3.13003 -0.00003 -0.00019 -0.00064 -0.00083 -3.13085 D307 -1.04135 0.00000 -0.00002 -0.00056 -0.00058 -1.04193 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.121593 0.001800 NO RMS Displacement 0.025307 0.001200 NO Predicted change in Energy=-7.433550D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:11:37 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.158553 0.880093 1.488214 2 6 0 -5.306615 -0.132191 -0.486645 3 6 0 -5.993548 0.985355 -1.281315 4 6 0 -7.372242 1.234307 -0.658583 5 6 0 -7.256309 1.303451 0.842242 6 1 0 -6.149862 0.658787 -2.316813 7 1 0 -7.755555 2.191011 -1.041699 8 1 0 -8.082771 1.714507 1.410772 9 1 0 -5.894206 -1.054322 -0.486307 10 8 0 -5.088663 0.299978 0.857624 11 8 0 -3.986223 -0.344625 -0.927179 12 8 0 -5.219650 2.182364 -1.223964 13 1 0 -4.594013 2.171656 -1.969094 14 8 0 -8.179534 0.144630 -1.113460 15 1 0 -9.019401 0.152972 -0.627451 16 6 0 -5.950153 0.865087 2.983053 17 8 0 -6.533897 1.814380 3.744261 18 8 0 -5.312519 -0.020034 3.500153 19 6 0 -6.818408 3.148210 3.293219 20 1 0 -7.889075 3.262256 3.101126 21 1 0 -6.530965 3.810025 4.112655 22 1 0 -6.253874 3.402891 2.392594 23 6 0 -2.385405 -0.705059 -2.580000 24 6 0 -1.408694 -1.401567 -0.468521 25 6 0 -1.907424 -2.780413 -0.916077 26 6 0 -3.368735 -2.685551 -1.439247 27 6 0 -3.686186 -1.269753 -1.972303 28 1 0 -1.953772 -1.425167 -3.280344 29 1 0 -1.901190 -3.432449 -0.028804 30 1 0 -3.433719 -3.381167 -2.288089 31 1 0 -4.496963 -1.310913 -2.708826 32 1 0 -2.020157 -1.062844 0.376977 33 8 0 -1.481370 -0.428865 -1.509326 34 8 0 -0.082215 -1.491583 0.014877 35 8 0 -1.102376 -3.299052 -1.954658 36 1 0 -0.189482 -3.420608 -1.610242 37 8 0 -4.336194 -2.967525 -0.447874 38 1 0 -4.306723 -3.914768 -0.240921 39 6 0 -2.651512 0.616555 -3.294936 40 8 0 -2.791125 0.423700 -4.599502 41 8 0 -2.775268 1.698656 -2.738480 42 6 0 1.787407 -0.096158 0.475180 43 6 0 3.782256 -1.392219 0.254618 44 6 0 3.370539 -1.488966 -1.241305 45 6 0 1.889332 -1.858669 -1.381518 46 6 0 1.000149 -0.815323 -0.638824 47 1 0 2.372115 0.716296 0.031851 48 1 0 3.979138 -2.281806 -1.699472 49 1 0 1.643090 -1.855107 -2.445938 50 1 0 0.625288 -0.074808 -1.338286 51 1 0 4.111768 -2.359956 0.645091 52 8 0 2.670006 -1.032671 1.105504 53 8 0 4.788430 -0.432729 0.346410 54 8 0 3.532890 -0.259974 -1.911395 55 1 0 4.482419 -0.021546 -1.858601 56 8 0 1.633679 -3.191250 -0.933084 57 1 0 1.482584 -3.153559 0.026327 58 6 0 0.750442 0.569737 1.394948 59 8 0 0.572737 0.325253 2.682172 60 8 0 0.012365 1.389040 0.858693 61 6 0 1.273010 -0.644355 3.500714 62 1 0 0.660165 -0.726306 4.398285 63 1 0 1.342039 -1.606180 2.996596 64 1 0 2.262387 -0.269858 3.767091 65 6 0 7.143473 -0.022459 0.353052 66 6 0 6.889108 2.015275 1.556698 67 6 0 5.724327 1.470799 2.400892 68 6 0 5.816685 -0.065786 2.513046 69 6 0 5.977246 -0.682077 1.110415 70 1 0 8.076451 -0.270016 0.870518 71 1 0 4.794211 1.724181 1.881956 72 1 0 6.695374 -0.326570 3.112963 73 1 0 6.144061 -1.764366 1.200165 74 1 0 6.736269 3.075558 1.330718 75 8 0 6.968860 1.390701 0.284543 76 8 0 8.056457 1.819203 2.327995 77 1 0 8.780159 2.333563 1.936070 78 8 0 5.668854 2.116976 3.652248 79 1 0 6.560580 2.057442 4.035995 80 8 0 4.706415 -0.640862 3.173866 81 1 0 3.937572 -0.540642 2.583941 82 6 0 7.233341 -0.517746 -1.090853 83 8 0 8.290410 -1.323871 -1.243420 84 8 0 6.448820 -0.252616 -1.980263 85 6 0 8.476475 -1.885111 -2.561386 86 1 0 8.624259 -1.086256 -3.291269 87 1 0 9.364875 -2.510539 -2.485126 88 1 0 7.605429 -2.479624 -2.847060 89 6 0 -3.107710 1.582979 -5.409613 90 1 0 -3.145163 1.212820 -6.432413 91 1 0 -4.073920 1.997283 -5.112476 92 1 0 -2.329129 2.339455 -5.295253 93 19 0 -2.514839 1.772325 0.119274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936259 0.0245104 0.0220329 Leave Link 202 at Thu Oct 23 10:11:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8801.4407834245 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:11:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 773 787 791 796 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:11:40 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:11:40 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.002385 -0.000346 0.000641 Rot= 1.000000 0.000132 0.000073 0.000158 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85560435366 Leave Link 401 at Thu Oct 23 10:11:58 2014, MaxMem= 1048576000 cpu: 141.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07180449284 DIIS: error= 8.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07180449284 IErMin= 1 ErrMin= 8.29D-04 ErrMax= 8.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=8.07D-05 MaxDP=6.29D-03 OVMax= 9.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.07D-05 CP: 1.00D+00 E= -3496.07518709520 Delta-E= -0.003382602363 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07518709520 IErMin= 2 ErrMin= 9.33D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 1.78D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-01 0.107D+01 Coeff: -0.667D-01 0.107D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.89D-04 DE=-3.38D-03 OVMax= 1.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.08D+00 E= -3496.07520837505 Delta-E= -0.000021279842 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07520837505 IErMin= 2 ErrMin= 9.33D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.455D-01 0.588D+00 0.458D+00 Coeff-En: 0.000D+00 0.185D+00 0.815D+00 Coeff: -0.455D-01 0.587D+00 0.458D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=6.46D-04 DE=-2.13D-05 OVMax= 9.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 1.09D+00 5.09D-01 E= -3496.07523100889 Delta-E= -0.000022633849 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07523100889 IErMin= 4 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 3.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.176D+00 0.272D+00 0.568D+00 Coeff: -0.148D-01 0.176D+00 0.272D+00 0.568D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=3.16D-04 DE=-2.26D-05 OVMax= 4.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.10D+00 5.94D-01 7.13D-01 E= -3496.07523360025 Delta-E= -0.000002591356 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07523360025 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.615D-01 0.136D+00 0.370D+00 0.438D+00 Coeff: -0.558D-02 0.615D-01 0.136D+00 0.370D+00 0.438D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.00D-07 MaxDP=1.01D-04 DE=-2.59D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.10D+00 6.10D-01 7.67D-01 5.84D-01 E= -3496.07523411523 Delta-E= -0.000000514983 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07523411523 IErMin= 6 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 6.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.492D-02 0.145D-01 0.725D-01 0.200D+00 0.717D+00 Coeff: 0.103D-03-0.492D-02 0.145D-01 0.725D-01 0.200D+00 0.717D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.92D-05 DE=-5.15D-07 OVMax= 5.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.10D+00 6.14D-01 7.85D-01 6.47D-01 CP: 7.78D-01 E= -3496.07523413868 Delta-E= -0.000000023447 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07523413868 IErMin= 7 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.787D-02-0.353D-02 0.785D-02 0.702D-01 0.381D+00 Coeff-Com: 0.552D+00 Coeff: 0.508D-03-0.787D-02-0.353D-02 0.785D-02 0.702D-01 0.381D+00 Coeff: 0.552D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.85D-08 MaxDP=8.04D-06 DE=-2.34D-08 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 1.10D+00 6.15D-01 7.88D-01 6.59D-01 CP: 8.45D-01 7.16D-01 E= -3496.07523414277 Delta-E= -0.000000004087 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07523414277 IErMin= 8 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.317D-02-0.319D-02-0.421D-02 0.120D-01 0.106D+00 Coeff-Com: 0.271D+00 0.621D+00 Coeff: 0.224D-03-0.317D-02-0.319D-02-0.421D-02 0.120D-01 0.106D+00 Coeff: 0.271D+00 0.621D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=3.90D-06 DE=-4.09D-09 OVMax= 6.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.10D+00 6.15D-01 7.89D-01 6.63D-01 CP: 8.61D-01 7.73D-01 8.26D-01 E= -3496.07523414310 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07523414310 IErMin= 9 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.681D-03-0.145D-02-0.409D-02-0.400D-02 0.494D-02 Coeff-Com: 0.849D-01 0.422D+00 0.498D+00 Coeff: 0.587D-04-0.681D-03-0.145D-02-0.409D-02-0.400D-02 0.494D-02 Coeff: 0.849D-01 0.422D+00 0.498D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.11D-06 DE=-3.29D-10 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.39D-09 CP: 1.00D+00 1.10D+00 6.15D-01 7.89D-01 6.63D-01 CP: 8.63D-01 7.98D-01 9.02D-01 6.31D-01 E= -3496.07523414318 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07523414318 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-06 0.975D-04-0.413D-03-0.196D-02-0.454D-02-0.142D-01 Coeff-Com: 0.979D-02 0.163D+00 0.302D+00 0.546D+00 Coeff: 0.430D-06 0.975D-04-0.413D-03-0.196D-02-0.454D-02-0.142D-01 Coeff: 0.979D-02 0.163D+00 0.302D+00 0.546D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=8.96D-07 DE=-8.55D-11 OVMax= 1.29D-06 SCF Done: E(RB3LYP) = -3496.07523414 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470080158441D+03 PE=-2.577521483291D+04 EE= 1.000761865690D+04 Leave Link 502 at Thu Oct 23 10:16:08 2014, MaxMem= 1048576000 cpu: 1995.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:16:09 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:16:09 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:17:22 2014, MaxMem= 1048576000 cpu: 586.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.82626000D+00 6.20454102D-01-2.40071827D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441921 0.000118184 -0.000191279 2 6 0.000109314 0.000006631 0.000052095 3 6 0.000150716 -0.000053147 0.000149567 4 6 -0.000033072 -0.000165299 -0.000112094 5 6 0.000157482 -0.000019716 0.000081764 6 1 -0.000024462 0.000007510 -0.000030526 7 1 0.000071766 -0.000023662 -0.000089945 8 1 -0.000015377 -0.000000303 0.000062868 9 1 0.000032712 -0.000006743 -0.000016583 10 8 -0.000093555 0.000252432 0.000155916 11 8 -0.000576631 -0.000060427 0.000073257 12 8 -0.000119280 0.000019325 -0.000025564 13 1 0.000065972 -0.000079659 -0.000073276 14 8 -0.000117738 0.000293747 -0.000013463 15 1 0.000113192 -0.000073010 0.000108908 16 6 0.000271053 -0.000601502 0.000336704 17 8 -0.000190036 -0.000408727 -0.000089536 18 8 0.000072391 0.000178215 -0.000083347 19 6 0.000257050 0.000318790 -0.000311247 20 1 -0.000025260 -0.000066143 0.000005100 21 1 0.000041098 -0.000008274 -0.000013584 22 1 -0.000286086 0.000201588 0.000111590 23 6 0.000211855 0.000003645 0.000224494 24 6 0.000130417 -0.000164622 0.000255117 25 6 0.000224809 0.000020969 -0.000211408 26 6 -0.000101273 -0.000012264 0.000145736 27 6 0.000162762 0.000219740 0.000059076 28 1 -0.000001826 -0.000029464 -0.000049473 29 1 -0.000050204 0.000028014 0.000007966 30 1 0.000034416 0.000024715 0.000001322 31 1 0.000039833 -0.000009605 -0.000047565 32 1 -0.000050702 -0.000109888 -0.000042306 33 8 -0.000294424 0.000060483 -0.000511871 34 8 -0.000035104 0.000360431 0.000127159 35 8 0.000002062 0.000085687 0.000021832 36 1 0.000164483 0.000058223 0.000066858 37 8 0.000007406 0.000072033 -0.000051400 38 1 -0.000006437 -0.000009519 0.000012602 39 6 0.000000251 0.000009428 0.000072461 40 8 -0.000077109 -0.000235334 0.000162281 41 8 -0.000016215 0.000065708 0.000035404 42 6 0.000392917 -0.000369976 0.000284733 43 6 -0.000036951 0.000046099 0.000377912 44 6 0.000000336 -0.000047084 0.000068690 45 6 0.000100873 0.000176705 -0.000136355 46 6 -0.000318538 -0.000192289 -0.000131370 47 1 -0.000103024 0.000039228 -0.000048084 48 1 -0.000027864 -0.000021182 -0.000038204 49 1 -0.000043974 0.000066828 0.000027020 50 1 0.000052015 0.000013279 0.000045935 51 1 -0.000000177 0.000074205 0.000040565 52 8 -0.000081089 0.000010387 -0.000235148 53 8 0.000186910 0.000011169 -0.000423414 54 8 -0.000197994 -0.000073785 -0.000103858 55 1 -0.000060836 0.000116537 0.000056233 56 8 -0.000019640 -0.000226347 -0.000040245 57 1 -0.000130498 0.000027410 0.000008055 58 6 -0.000421920 0.000312825 -0.000418827 59 8 0.000248887 0.000145528 0.000272931 60 8 0.000101393 -0.000195215 -0.000023397 61 6 -0.000045110 -0.000062629 0.000118306 62 1 0.000002109 -0.000006221 -0.000029939 63 1 0.000060512 0.000001297 -0.000020884 64 1 -0.000132274 -0.000014770 0.000079741 65 6 -0.000104047 0.001046577 0.000002321 66 6 -0.000158699 -0.000059357 -0.000743232 67 6 -0.000057509 -0.000133304 -0.000049021 68 6 -0.000009073 -0.000097988 0.000058387 69 6 -0.000325859 -0.000190226 0.000515169 70 1 0.000039720 -0.000108982 -0.000102775 71 1 0.000062428 0.000046362 -0.000034702 72 1 0.000026243 0.000092463 0.000068102 73 1 0.000100526 0.000036258 -0.000232738 74 1 -0.000023475 -0.000006478 0.000068029 75 8 0.000247248 -0.000414321 0.000566073 76 8 0.000112024 -0.000044812 0.000161793 77 1 0.000005483 0.000021604 -0.000012279 78 8 -0.000066692 -0.000017710 0.000075498 79 1 0.000091284 0.000027802 -0.000011203 80 8 0.000038803 -0.000342045 -0.000338844 81 1 0.000002659 0.000273070 0.000184746 82 6 0.000009511 -0.000295976 -0.000028555 83 8 0.000084740 0.000110636 0.000020521 84 8 0.000064296 -0.000014648 0.000026876 85 6 -0.000011235 -0.000076535 -0.000085866 86 1 -0.000009518 0.000007654 0.000005966 87 1 0.000002054 0.000013984 0.000001995 88 1 0.000013653 0.000002541 0.000007291 89 6 0.000029212 0.000218835 -0.000141299 90 1 0.000007879 0.000016341 -0.000003010 91 1 -0.000006874 -0.000041679 -0.000011429 92 1 -0.000015535 -0.000017240 0.000018950 93 19 0.000560361 -0.000153016 -0.000082773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046577 RMS 0.000179168 Leave Link 716 at Thu Oct 23 10:17:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609985 RMS 0.000104036 Search for a local minimum. Step number 43 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10404D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 DE= -9.22D-05 DEPred=-7.43D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.3261D+00 6.7094D-01 Trust test= 1.24D+00 RLast= 2.24D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 ITU= 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00068 0.00190 0.00311 0.00349 0.00414 Eigenvalues --- 0.00510 0.00567 0.00631 0.00667 0.00721 Eigenvalues --- 0.00791 0.00812 0.00993 0.01109 0.01148 Eigenvalues --- 0.01197 0.01284 0.01335 0.01414 0.01474 Eigenvalues --- 0.01504 0.01510 0.01520 0.01559 0.01576 Eigenvalues --- 0.01593 0.01614 0.01633 0.01684 0.01713 Eigenvalues --- 0.01744 0.01822 0.01856 0.02038 0.02198 Eigenvalues --- 0.02230 0.02248 0.02322 0.02327 0.02542 Eigenvalues --- 0.02762 0.02938 0.02971 0.03108 0.03203 Eigenvalues --- 0.03383 0.03561 0.03617 0.03779 0.03940 Eigenvalues --- 0.04097 0.04111 0.04336 0.04397 0.04434 Eigenvalues --- 0.04569 0.04667 0.04684 0.04716 0.04799 Eigenvalues --- 0.04832 0.04850 0.04892 0.04918 0.05014 Eigenvalues --- 0.05076 0.05173 0.05217 0.05256 0.05403 Eigenvalues --- 0.05471 0.05520 0.05580 0.05630 0.05719 Eigenvalues --- 0.05777 0.05915 0.05997 0.06159 0.06227 Eigenvalues --- 0.06325 0.06427 0.06531 0.06651 0.06697 Eigenvalues --- 0.06803 0.06849 0.06950 0.07076 0.07094 Eigenvalues --- 0.07148 0.07244 0.07255 0.07365 0.07454 Eigenvalues --- 0.07577 0.07707 0.07791 0.07924 0.07956 Eigenvalues --- 0.08029 0.08130 0.08416 0.08636 0.08883 Eigenvalues --- 0.09187 0.09633 0.10015 0.10285 0.10355 Eigenvalues --- 0.10370 0.10500 0.10787 0.10800 0.10906 Eigenvalues --- 0.11050 0.11253 0.11626 0.12129 0.12551 Eigenvalues --- 0.12700 0.13058 0.13596 0.13969 0.14534 Eigenvalues --- 0.14833 0.15065 0.15396 0.15759 0.15828 Eigenvalues --- 0.15969 0.15982 0.15994 0.15999 0.16001 Eigenvalues --- 0.16003 0.16007 0.16018 0.16029 0.16044 Eigenvalues --- 0.16051 0.16063 0.16192 0.16258 0.16386 Eigenvalues --- 0.16721 0.16959 0.16993 0.17256 0.17396 Eigenvalues --- 0.17541 0.17861 0.18026 0.18300 0.18994 Eigenvalues --- 0.19308 0.19755 0.20009 0.20194 0.20826 Eigenvalues --- 0.21076 0.21677 0.22040 0.23151 0.23873 Eigenvalues --- 0.24438 0.24751 0.24880 0.24998 0.25026 Eigenvalues --- 0.25174 0.25287 0.25529 0.25684 0.25950 Eigenvalues --- 0.26143 0.26392 0.26654 0.26740 0.26782 Eigenvalues --- 0.26893 0.27045 0.27304 0.27576 0.27954 Eigenvalues --- 0.28810 0.28965 0.29092 0.29619 0.30351 Eigenvalues --- 0.31262 0.31330 0.31449 0.31483 0.31503 Eigenvalues --- 0.31563 0.31617 0.31667 0.31735 0.31780 Eigenvalues --- 0.31833 0.31891 0.31902 0.31942 0.31950 Eigenvalues --- 0.31971 0.32040 0.32049 0.32119 0.32971 Eigenvalues --- 0.33678 0.33826 0.33942 0.34038 0.34086 Eigenvalues --- 0.34165 0.34203 0.34224 0.34229 0.34239 Eigenvalues --- 0.34272 0.34382 0.34463 0.34639 0.35003 Eigenvalues --- 0.35314 0.38595 0.38894 0.39554 0.40115 Eigenvalues --- 0.40168 0.40689 0.40961 0.41589 0.41900 Eigenvalues --- 0.42095 0.42681 0.42907 0.43123 0.43203 Eigenvalues --- 0.43803 0.44040 0.44242 0.44484 0.44954 Eigenvalues --- 0.45178 0.45322 0.45536 0.45619 0.46124 Eigenvalues --- 0.48389 0.49455 0.51636 0.53347 0.54126 Eigenvalues --- 0.54662 0.55054 0.55774 0.56386 0.56816 Eigenvalues --- 0.57345 0.57596 0.57728 0.57936 0.58081 Eigenvalues --- 0.58169 0.69314 0.79620 0.92940 0.95097 Eigenvalues --- 0.96931 0.96993 1.01115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.61781643D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.36D-04 SmlDif= 1.00D-05 RMS Error= 0.3800037828D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17238 -0.00352 -0.20250 -0.06326 0.09690 Iteration 1 RMS(Cart)= 0.01217560 RMS(Int)= 0.00005624 Iteration 2 RMS(Cart)= 0.00012033 RMS(Int)= 0.00004159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004159 ITry= 1 IFail=0 DXMaxC= 5.81D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53645 -0.00019 0.00021 -0.00015 0.00006 2.53650 R2 2.59026 -0.00008 0.00071 -0.00097 -0.00012 2.59014 R3 2.85230 -0.00002 0.00026 -0.00014 0.00011 2.85241 R4 2.89830 -0.00009 0.00034 -0.00009 0.00024 2.89854 R5 2.06628 -0.00001 0.00010 0.00018 0.00028 2.06657 R6 2.69995 -0.00007 0.00003 0.00009 0.00015 2.70010 R7 2.66085 -0.00021 0.00010 -0.00101 -0.00089 2.65995 R8 2.89725 0.00002 0.00027 0.00002 0.00029 2.89754 R9 2.07297 0.00003 -0.00011 0.00022 0.00011 2.07308 R10 2.69578 -0.00009 -0.00009 -0.00056 -0.00065 2.69513 R11 2.84760 0.00009 0.00008 0.00007 0.00014 2.84774 R12 2.07783 -0.00001 0.00004 0.00026 0.00030 2.07813 R13 2.70305 -0.00019 -0.00007 -0.00045 -0.00052 2.70253 R14 2.04862 0.00004 -0.00007 0.00015 0.00008 2.04870 R15 5.77451 0.00022 0.00445 0.01037 0.01490 5.78940 R16 2.69786 -0.00003 0.00006 -0.00045 -0.00039 2.69747 R17 5.25789 0.00008 0.00201 0.01155 0.01356 5.27145 R18 1.83873 0.00010 0.00013 0.00001 0.00014 1.83887 R19 1.83377 -0.00005 0.00006 -0.00004 0.00003 1.83379 R20 2.55033 0.00000 0.00058 0.00025 0.00093 2.55126 R21 2.28134 -0.00013 0.00009 -0.00011 -0.00002 2.28132 R22 2.71456 0.00043 -0.00001 0.00101 0.00097 2.71553 R23 10.22814 -0.00011 0.04226 0.00927 0.05140 10.27954 R24 2.06684 0.00002 -0.00004 0.00003 -0.00001 2.06683 R25 2.06326 -0.00001 0.00004 0.00001 0.00006 2.06332 R26 2.06550 -0.00014 0.00046 -0.00053 -0.00005 2.06545 R27 8.82466 0.00010 0.03173 0.00974 0.04151 8.86617 R28 2.91545 -0.00005 0.00069 -0.00007 0.00062 2.91607 R29 2.06607 0.00005 -0.00012 0.00028 0.00016 2.06623 R30 2.69900 -0.00036 -0.00042 -0.00033 -0.00075 2.69826 R31 2.88368 -0.00005 -0.00018 -0.00019 -0.00037 2.88332 R32 2.89705 -0.00030 0.00031 -0.00061 -0.00030 2.89675 R33 2.07310 -0.00004 0.00012 0.00016 0.00029 2.07338 R34 2.69556 0.00010 -0.00010 -0.00038 -0.00048 2.69508 R35 2.67336 -0.00035 -0.00038 -0.00083 -0.00121 2.67215 R36 2.93859 0.00004 0.00002 0.00040 0.00042 2.93901 R37 2.08080 -0.00001 0.00001 -0.00001 0.00001 2.08080 R38 2.66963 -0.00002 -0.00004 -0.00022 -0.00026 2.66936 R39 2.92108 0.00000 0.00026 -0.00013 0.00014 2.92122 R40 2.07753 -0.00002 0.00004 0.00011 0.00015 2.07768 R41 2.67134 -0.00004 -0.00035 -0.00024 -0.00059 2.67076 R42 2.07140 0.00000 -0.00009 0.00005 -0.00004 2.07136 R43 5.53068 -0.00024 -0.00009 -0.00413 -0.00421 5.52647 R44 2.70974 -0.00034 -0.00062 -0.00100 -0.00162 2.70812 R45 1.85807 0.00017 -0.00005 -0.00007 -0.00012 1.85795 R46 1.83310 0.00001 0.00000 -0.00008 -0.00007 1.83303 R47 2.50599 0.00000 -0.00015 -0.00005 -0.00020 2.50579 R48 2.31127 0.00007 0.00016 0.00015 0.00030 2.31157 R49 2.73876 0.00021 0.00002 0.00027 0.00029 2.73904 R50 2.91409 0.00000 0.00026 0.00038 0.00064 2.91473 R51 2.06880 -0.00001 0.00000 0.00004 0.00004 2.06884 R52 2.70788 -0.00005 -0.00002 0.00005 0.00003 2.70792 R53 2.90593 0.00020 0.00020 0.00036 0.00056 2.90649 R54 2.93769 0.00015 0.00044 0.00034 0.00078 2.93848 R55 2.06799 -0.00005 0.00006 -0.00007 -0.00002 2.06797 R56 2.73220 0.00007 0.00022 0.00017 0.00038 2.73258 R57 2.63305 0.00015 -0.00044 -0.00036 -0.00080 2.63226 R58 2.89709 -0.00009 -0.00027 -0.00026 -0.00053 2.89656 R59 2.07776 0.00002 -0.00009 0.00008 -0.00001 2.07775 R60 2.66297 0.00003 0.00022 0.00015 0.00037 2.66334 R61 2.94628 -0.00015 -0.00009 -0.00052 -0.00061 2.94567 R62 2.06460 -0.00002 0.00013 0.00011 0.00024 2.06483 R63 2.70054 0.00020 -0.00012 0.00029 0.00016 2.70070 R64 2.05114 -0.00004 -0.00002 0.00016 0.00014 2.05128 R65 2.71172 0.00020 0.00015 -0.00037 -0.00022 2.71150 R66 1.85274 -0.00003 0.00003 -0.00005 -0.00002 1.85272 R67 1.83675 0.00003 -0.00004 -0.00010 -0.00014 1.83661 R68 2.49866 0.00038 -0.00021 0.00113 0.00092 2.49957 R69 2.31720 -0.00018 -0.00029 -0.00054 -0.00083 2.31636 R70 2.73882 0.00008 -0.00033 -0.00045 -0.00079 2.73803 R71 2.05965 -0.00002 -0.00001 -0.00001 -0.00002 2.05963 R72 2.05625 0.00001 -0.00024 -0.00005 -0.00028 2.05597 R73 2.06151 -0.00011 0.00043 0.00008 0.00050 2.06201 R74 2.90845 0.00029 0.00045 0.00020 0.00064 2.90909 R75 2.06966 0.00001 -0.00004 0.00004 0.00000 2.06966 R76 2.69391 -0.00053 -0.00011 -0.00038 -0.00048 2.69342 R77 2.88964 0.00013 0.00003 0.00002 0.00005 2.88969 R78 2.90664 0.00005 0.00023 0.00055 0.00078 2.90742 R79 2.06891 -0.00002 0.00003 0.00012 0.00015 2.06906 R80 2.68237 -0.00045 -0.00017 -0.00069 -0.00086 2.68151 R81 2.66983 0.00018 -0.00008 -0.00011 -0.00019 2.66964 R82 2.91668 -0.00006 -0.00022 -0.00020 -0.00042 2.91625 R83 2.06889 -0.00003 -0.00004 0.00007 0.00003 2.06892 R84 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0.00180 -0.01766 -0.01586 -3.00446 D303 3.12074 -0.00002 0.00037 -0.00133 -0.00096 3.11978 D304 0.00584 -0.00007 0.00152 -0.00273 -0.00122 0.00463 D305 1.06539 -0.00002 0.00009 -0.00224 -0.00214 1.06325 D306 -3.13085 -0.00002 0.00005 -0.00224 -0.00219 -3.13304 D307 -1.04193 -0.00002 0.00017 -0.00225 -0.00208 -1.04402 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.058051 0.001800 NO RMS Displacement 0.012158 0.001200 NO Predicted change in Energy=-4.242091D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:17:23 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.158157 0.885514 1.481525 2 6 0 -5.302719 -0.126366 -0.490795 3 6 0 -5.985706 0.991616 -1.288487 4 6 0 -7.365224 1.244178 -0.668661 5 6 0 -7.254434 1.308645 0.832835 6 1 0 -6.141405 0.663940 -2.323789 7 1 0 -7.743528 2.203769 -1.049991 8 1 0 -8.083249 1.717057 1.399925 9 1 0 -5.893156 -1.046855 -0.488934 10 8 0 -5.085667 0.308194 0.852931 11 8 0 -3.982664 -0.343972 -0.928291 12 8 0 -5.209240 2.186603 -1.232244 13 1 0 -4.583962 2.173688 -1.977734 14 8 0 -8.175780 0.159969 -1.129889 15 1 0 -9.012262 0.163483 -0.637991 16 6 0 -5.953380 0.869952 2.976917 17 8 0 -6.557752 1.807524 3.737429 18 8 0 -5.302198 -0.005221 3.494047 19 6 0 -6.837239 3.144180 3.289995 20 1 0 -7.905572 3.259010 3.085791 21 1 0 -6.559490 3.802213 4.115835 22 1 0 -6.262164 3.403432 2.397414 23 6 0 -2.380932 -0.708967 -2.579236 24 6 0 -1.410099 -1.398092 -0.462851 25 6 0 -1.904469 -2.778989 -0.908374 26 6 0 -3.365520 -2.686013 -1.433269 27 6 0 -3.682581 -1.271733 -1.970782 28 1 0 -1.949334 -1.431209 -3.277533 29 1 0 -1.898117 -3.429250 -0.019796 30 1 0 -3.429305 -3.383890 -2.280449 31 1 0 -4.493087 -1.315217 -2.707436 32 1 0 -2.028620 -1.059069 0.377573 33 8 0 -1.477733 -0.430984 -1.508846 34 8 0 -0.087249 -1.481460 0.029725 35 8 0 -1.096723 -3.297203 -1.944880 36 1 0 -0.184713 -3.416643 -1.597567 37 8 0 -4.334258 -2.964222 -0.442524 38 1 0 -4.305368 -3.910631 -0.231884 39 6 0 -2.646828 0.610931 -3.297002 40 8 0 -2.798981 0.414267 -4.599487 41 8 0 -2.761427 1.695414 -2.742876 42 6 0 1.790376 -0.098317 0.484317 43 6 0 3.782057 -1.397702 0.257553 44 6 0 3.363573 -1.496847 -1.236766 45 6 0 1.881449 -1.864550 -1.369299 46 6 0 0.998236 -0.815791 -0.627782 47 1 0 2.375343 0.712254 0.037844 48 1 0 3.969550 -2.290930 -1.696244 49 1 0 1.630265 -1.865167 -2.432698 50 1 0 0.628505 -0.073797 -1.328522 51 1 0 4.112557 -2.364942 0.648399 52 8 0 2.673120 -1.036285 1.112308 53 8 0 4.789211 -0.439135 0.341501 54 8 0 3.523626 -0.268629 -1.909239 55 1 0 4.472536 -0.027480 -1.857895 56 8 0 1.624831 -3.194881 -0.914506 57 1 0 1.474634 -3.152624 0.044781 58 6 0 0.756363 0.572005 1.404687 59 8 0 0.583338 0.333938 2.694248 60 8 0 0.020020 1.392274 0.868531 61 6 0 1.279238 -0.637119 3.514064 62 1 0 0.662264 -0.721536 4.408558 63 1 0 1.352529 -1.597906 3.008896 64 1 0 2.267019 -0.262054 3.786590 65 6 0 7.142929 -0.018461 0.344397 66 6 0 6.882481 2.010050 1.561511 67 6 0 5.722483 1.454110 2.405576 68 6 0 5.823378 -0.082410 2.507743 69 6 0 5.981181 -0.688201 1.100453 70 1 0 8.077520 -0.265756 0.859072 71 1 0 4.790218 1.707350 1.890409 72 1 0 6.706197 -0.342187 3.102163 73 1 0 6.153326 -1.770377 1.182078 74 1 0 6.723041 3.070954 1.342734 75 8 0 6.963142 1.394233 0.285656 76 8 0 8.052374 1.815734 2.329205 77 1 0 8.771691 2.338606 1.940658 78 8 0 5.667424 2.091817 3.661554 79 1 0 6.561846 2.038250 4.039956 80 8 0 4.719443 -0.668647 3.169391 81 1 0 3.944307 -0.556109 2.590121 82 6 0 7.232078 -0.506314 -1.102108 83 8 0 8.292709 -1.305921 -1.261638 84 8 0 6.444161 -0.240951 -1.988669 85 6 0 8.478061 -1.860836 -2.582473 86 1 0 8.617135 -1.057824 -3.309495 87 1 0 9.371387 -2.479819 -2.511758 88 1 0 7.610405 -2.460700 -2.867221 89 6 0 -3.118355 1.571902 -5.411125 90 1 0 -3.160856 1.198887 -6.432672 91 1 0 -4.082893 1.987511 -5.110478 92 1 0 -2.338593 2.327909 -5.302129 93 19 0 -2.499930 1.776154 0.114806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936464 0.0245165 0.0220395 Leave Link 202 at Thu Oct 23 10:17:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8802.0332244561 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:17:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 775 791 795 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:17:26 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:17:26 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.002078 0.000371 -0.000409 Rot= 1.000000 0.000044 0.000056 0.000153 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85538886511 Leave Link 401 at Thu Oct 23 10:17:44 2014, MaxMem= 1048576000 cpu: 144.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07429452044 DIIS: error= 4.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07429452044 IErMin= 1 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 5.27D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=4.03D-03 OVMax= 4.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.61D-05 CP: 1.00D+00 E= -3496.07526793473 Delta-E= -0.000973414288 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07526793473 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 5.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-01 0.106D+01 Coeff: -0.611D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=5.11D-04 DE=-9.73D-04 OVMax= 7.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.84D-06 CP: 1.00D+00 1.08D+00 E= -3496.07527348714 Delta-E= -0.000005552412 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07527348714 IErMin= 3 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.580D+00 0.464D+00 Coeff: -0.443D-01 0.580D+00 0.464D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=3.67D-04 DE=-5.55D-06 OVMax= 6.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.09D+00 5.32D-01 E= -3496.07528125480 Delta-E= -0.000007767661 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07528125480 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.188D+00 0.275D+00 0.553D+00 Coeff: -0.158D-01 0.188D+00 0.275D+00 0.553D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.77D-04 DE=-7.77D-06 OVMax= 2.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.61D-07 CP: 1.00D+00 1.09D+00 5.95D-01 6.67D-01 E= -3496.07528213989 Delta-E= -0.000000885084 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07528213989 IErMin= 5 ErrMin= 9.59D-06 ErrMax= 9.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.626D-01 0.131D+00 0.356D+00 0.457D+00 Coeff: -0.566D-02 0.626D-01 0.131D+00 0.356D+00 0.457D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=5.68D-05 DE=-8.85D-07 OVMax= 9.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.09D+00 6.08D-01 7.33D-01 6.08D-01 E= -3496.07528230958 Delta-E= -0.000000169694 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07528230958 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-09 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03-0.217D-02 0.181D-01 0.816D-01 0.210D+00 0.693D+00 Coeff: -0.126D-03-0.217D-02 0.181D-01 0.816D-01 0.210D+00 0.693D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.56D-05 DE=-1.70D-07 OVMax= 2.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.09D+00 6.14D-01 7.49D-01 6.56D-01 CP: 7.53D-01 E= -3496.07528231697 Delta-E= -0.000000007385 Rises=F Damp=F DIIS: error= 9.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07528231697 IErMin= 7 ErrMin= 9.36D-07 ErrMax= 9.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 9.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-03-0.764D-02-0.204D-02 0.133D-01 0.770D-01 0.397D+00 Coeff-Com: 0.522D+00 Coeff: 0.468D-03-0.764D-02-0.204D-02 0.133D-01 0.770D-01 0.397D+00 Coeff: 0.522D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=7.04D-06 DE=-7.39D-09 OVMax= 9.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.09D+00 6.14D-01 7.51D-01 6.72D-01 CP: 8.14D-01 6.33D-01 E= -3496.07528231843 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07528231843 IErMin= 8 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.412D-02-0.305D-02-0.116D-02 0.211D-01 0.153D+00 Coeff-Com: 0.297D+00 0.538D+00 Coeff: 0.274D-03-0.412D-02-0.305D-02-0.116D-02 0.211D-01 0.153D+00 Coeff: 0.297D+00 0.538D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=3.75D-06 DE=-1.47D-09 OVMax= 4.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 6.14D-01 7.52D-01 6.75D-01 CP: 8.30D-01 6.81D-01 7.50D-01 E= -3496.07528231836 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07528231843 IErMin= 9 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.104D-02-0.151D-02-0.349D-02-0.224D-02 0.175D-01 Coeff-Com: 0.896D-01 0.374D+00 0.527D+00 Coeff: 0.797D-04-0.104D-02-0.151D-02-0.349D-02-0.224D-02 0.175D-01 Coeff: 0.896D-01 0.374D+00 0.527D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=1.41D-06 DE= 7.64D-11 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.54D-09 CP: 1.00D+00 1.09D+00 6.14D-01 7.52D-01 6.75D-01 CP: 8.34D-01 7.05D-01 8.29D-01 6.73D-01 E= -3496.07528231847 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07528231847 IErMin=10 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-05 0.311D-04-0.353D-03-0.162D-02-0.374D-02-0.105D-01 Coeff-Com: 0.814D-02 0.119D+00 0.261D+00 0.628D+00 Coeff: 0.393D-05 0.311D-04-0.353D-03-0.162D-02-0.374D-02-0.105D-01 Coeff: 0.814D-02 0.119D+00 0.261D+00 0.628D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=3.15D-07 DE=-1.11D-10 OVMax= 6.16D-07 SCF Done: E(RB3LYP) = -3496.07528232 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0075 KE= 3.470083068552D+03 PE=-2.577639060106D+04 EE= 1.000819902573D+04 Leave Link 502 at Thu Oct 23 10:21:51 2014, MaxMem= 1048576000 cpu: 1968.1 (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 10:21:52 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:21:52 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 10:23:05 2014, MaxMem= 1048576000 cpu: 580.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.81723494D+00 6.31053894D-01-2.39560106D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238908 0.000047346 -0.000086325 2 6 0.000037259 -0.000045702 0.000185670 3 6 0.000049493 -0.000207080 0.000138885 4 6 0.000014248 0.000029377 -0.000141609 5 6 0.000112265 -0.000087138 0.000022737 6 1 -0.000028516 -0.000029704 0.000008114 7 1 0.000116071 -0.000058268 -0.000056252 8 1 -0.000001521 -0.000037618 -0.000018661 9 1 0.000023107 0.000055996 -0.000062073 10 8 -0.000237201 0.000224585 0.000079004 11 8 -0.000426606 0.000209032 -0.000001936 12 8 0.000069400 0.000139218 -0.000092304 13 1 0.000065500 -0.000012185 0.000070277 14 8 -0.000215411 0.000128673 0.000097561 15 1 0.000083865 -0.000091460 0.000045916 16 6 0.000318964 -0.000523530 0.000357750 17 8 -0.000001629 -0.000288157 -0.000432279 18 8 -0.000111443 0.000185782 -0.000074289 19 6 0.000162523 0.000302675 -0.000072025 20 1 -0.000005898 -0.000042569 0.000041553 21 1 0.000040704 -0.000026894 0.000004403 22 1 -0.000295424 0.000196372 0.000120576 23 6 0.000016302 -0.000134270 0.000148533 24 6 -0.000283636 -0.000631987 0.000238599 25 6 0.000109748 0.000173128 -0.000214870 26 6 0.000066860 -0.000026819 -0.000093390 27 6 0.000288406 0.000146271 -0.000054887 28 1 -0.000012979 0.000017660 -0.000038652 29 1 -0.000089306 -0.000019774 -0.000013408 30 1 -0.000013061 0.000005105 0.000049248 31 1 0.000063739 0.000029826 -0.000058939 32 1 0.000113605 0.000069181 -0.000098640 33 8 -0.000182164 0.000365828 -0.000330574 34 8 -0.000036271 -0.000011153 0.000187857 35 8 -0.000274154 0.000080946 -0.000021232 36 1 0.000314776 -0.000255020 0.000102896 37 8 -0.000056158 -0.000014342 0.000076085 38 1 0.000006094 -0.000049370 0.000021283 39 6 -0.000094435 0.000328412 0.000359167 40 8 -0.000053178 -0.000292913 0.000060340 41 8 -0.000059724 -0.000097728 -0.000103422 42 6 0.000254634 -0.000380907 -0.000039280 43 6 -0.000198353 -0.000229857 0.000046000 44 6 0.000111592 0.000105245 0.000310551 45 6 0.000032952 0.000249466 -0.000393235 46 6 0.000144199 0.000202651 -0.000071198 47 1 -0.000054050 0.000043161 0.000091257 48 1 -0.000026573 -0.000019338 -0.000060585 49 1 -0.000007435 0.000112858 0.000076279 50 1 0.000002427 -0.000084147 0.000048844 51 1 -0.000011724 0.000124002 0.000042268 52 8 -0.000147796 0.000180710 -0.000116314 53 8 0.000326999 0.000148689 -0.000330536 54 8 -0.000226296 -0.000163268 -0.000162845 55 1 -0.000026648 0.000044927 0.000072606 56 8 -0.000067352 -0.000110283 0.000009234 57 1 -0.000097206 -0.000010143 0.000130567 58 6 0.000324614 0.000131199 0.000352204 59 8 0.000049116 0.000217318 -0.000146447 60 8 -0.000222586 0.000037579 -0.000292964 61 6 0.000249362 -0.000019259 0.000152794 62 1 -0.000030187 -0.000009337 -0.000029263 63 1 0.000019448 -0.000074701 -0.000093761 64 1 -0.000105106 -0.000068713 -0.000037958 65 6 -0.000159398 0.000673503 0.000175412 66 6 -0.000287650 0.000009518 -0.000535640 67 6 0.000092851 0.000094568 0.000043307 68 6 -0.000085405 -0.000231006 0.000024739 69 6 -0.000093069 -0.000149291 0.000508298 70 1 0.000078938 -0.000110101 -0.000136627 71 1 0.000000024 -0.000064171 0.000012166 72 1 -0.000042695 0.000087056 0.000031622 73 1 0.000077758 0.000087093 -0.000232665 74 1 -0.000002460 -0.000050181 0.000072069 75 8 0.000092961 -0.000431811 0.000293307 76 8 0.000168454 -0.000026511 0.000245781 77 1 0.000072867 0.000017746 -0.000044296 78 8 -0.000040254 0.000005976 -0.000089746 79 1 0.000067622 -0.000017769 0.000006007 80 8 0.000051362 -0.000130072 -0.000184804 81 1 -0.000050540 0.000164796 0.000184142 82 6 -0.000242213 0.000003729 -0.000439985 83 8 0.000300642 -0.000086028 0.000194146 84 8 0.000014017 -0.000016708 0.000270747 85 6 -0.000039079 0.000072197 -0.000034039 86 1 -0.000010646 -0.000030932 -0.000025433 87 1 0.000007926 0.000002077 -0.000000713 88 1 0.000002850 0.000004437 0.000009239 89 6 0.000119351 0.000114902 -0.000046235 90 1 -0.000006678 0.000045318 -0.000019210 91 1 -0.000026143 -0.000020067 -0.000019013 92 1 -0.000028285 0.000000973 -0.000004643 93 19 0.000317562 -0.000198829 -0.000166840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673503 RMS 0.000168902 Leave Link 716 at Thu Oct 23 10:23:05 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 0.000482915 RMS 0.000099192 Search for a local minimum. Step number 44 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99192D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 DE= -4.82D-05 DEPred=-4.24D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.3261D+00 3.9064D-01 Trust test= 1.14D+00 RLast= 1.30D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 ITU= -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00070 0.00186 0.00273 0.00346 0.00403 Eigenvalues --- 0.00504 0.00568 0.00585 0.00664 0.00719 Eigenvalues --- 0.00772 0.00804 0.00977 0.01070 0.01146 Eigenvalues --- 0.01198 0.01287 0.01311 0.01407 0.01472 Eigenvalues --- 0.01501 0.01507 0.01527 0.01560 0.01574 Eigenvalues --- 0.01595 0.01616 0.01630 0.01684 0.01713 Eigenvalues --- 0.01744 0.01823 0.01904 0.02028 0.02182 Eigenvalues --- 0.02226 0.02251 0.02312 0.02327 0.02540 Eigenvalues --- 0.02748 0.02933 0.02969 0.03118 0.03209 Eigenvalues --- 0.03383 0.03542 0.03620 0.03794 0.03940 Eigenvalues --- 0.04101 0.04111 0.04335 0.04401 0.04445 Eigenvalues --- 0.04574 0.04670 0.04693 0.04717 0.04799 Eigenvalues --- 0.04829 0.04848 0.04887 0.04921 0.05011 Eigenvalues --- 0.05071 0.05171 0.05225 0.05309 0.05399 Eigenvalues --- 0.05497 0.05525 0.05579 0.05641 0.05720 Eigenvalues --- 0.05784 0.05934 0.06026 0.06153 0.06226 Eigenvalues --- 0.06305 0.06431 0.06537 0.06668 0.06705 Eigenvalues --- 0.06810 0.06844 0.06969 0.07075 0.07102 Eigenvalues --- 0.07144 0.07243 0.07301 0.07379 0.07456 Eigenvalues --- 0.07572 0.07772 0.07789 0.07942 0.08011 Eigenvalues --- 0.08081 0.08161 0.08505 0.08720 0.08880 Eigenvalues --- 0.09182 0.09581 0.10018 0.10284 0.10357 Eigenvalues --- 0.10371 0.10515 0.10790 0.10798 0.10887 Eigenvalues --- 0.11051 0.11269 0.11626 0.12162 0.12548 Eigenvalues --- 0.12723 0.13065 0.13581 0.13958 0.14542 Eigenvalues --- 0.14792 0.15088 0.15385 0.15714 0.15830 Eigenvalues --- 0.15968 0.15981 0.15993 0.15999 0.16001 Eigenvalues --- 0.16002 0.16008 0.16023 0.16027 0.16045 Eigenvalues --- 0.16050 0.16064 0.16195 0.16294 0.16421 Eigenvalues --- 0.16681 0.16984 0.17176 0.17199 0.17368 Eigenvalues --- 0.17607 0.17811 0.18014 0.18470 0.18992 Eigenvalues --- 0.19340 0.19921 0.20000 0.20203 0.20842 Eigenvalues --- 0.21063 0.21745 0.22089 0.23159 0.23907 Eigenvalues --- 0.24435 0.24746 0.24925 0.25001 0.25042 Eigenvalues --- 0.25179 0.25282 0.25577 0.25729 0.25932 Eigenvalues --- 0.26131 0.26492 0.26702 0.26726 0.26835 Eigenvalues --- 0.26893 0.27069 0.27417 0.27565 0.27997 Eigenvalues --- 0.28811 0.29087 0.29144 0.29710 0.30564 Eigenvalues --- 0.31280 0.31352 0.31450 0.31484 0.31502 Eigenvalues --- 0.31562 0.31618 0.31673 0.31742 0.31786 Eigenvalues --- 0.31852 0.31901 0.31905 0.31943 0.31970 Eigenvalues --- 0.31983 0.32041 0.32059 0.32119 0.32968 Eigenvalues --- 0.33684 0.33843 0.34000 0.34082 0.34162 Eigenvalues --- 0.34180 0.34205 0.34226 0.34229 0.34240 Eigenvalues --- 0.34273 0.34381 0.34463 0.34658 0.35085 Eigenvalues --- 0.35465 0.38400 0.38861 0.39456 0.40120 Eigenvalues --- 0.40217 0.40671 0.41143 0.41571 0.41818 Eigenvalues --- 0.42234 0.42676 0.42939 0.43133 0.43230 Eigenvalues --- 0.43922 0.44058 0.44327 0.44561 0.44950 Eigenvalues --- 0.45257 0.45317 0.45596 0.45978 0.46429 Eigenvalues --- 0.48389 0.49370 0.51727 0.53629 0.54210 Eigenvalues --- 0.54773 0.55069 0.56051 0.56338 0.56807 Eigenvalues --- 0.57292 0.57581 0.57737 0.57934 0.58084 Eigenvalues --- 0.58185 0.71359 0.79771 0.92952 0.95101 Eigenvalues --- 0.96985 0.97878 1.01208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.27279367D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.89D-04 SmlDif= 1.00D-05 RMS Error= 0.3166658941D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28776 -0.07905 -0.39129 0.14177 0.04080 Iteration 1 RMS(Cart)= 0.01624127 RMS(Int)= 0.00007824 Iteration 2 RMS(Cart)= 0.00016962 RMS(Int)= 0.00006427 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006427 ITry= 1 IFail=0 DXMaxC= 9.77D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53650 -0.00011 -0.00012 0.00004 -0.00008 2.53643 R2 2.59014 -0.00016 0.00000 -0.00040 -0.00063 2.58951 R3 2.85241 -0.00001 0.00022 0.00012 0.00035 2.85276 R4 2.89854 -0.00022 0.00021 -0.00050 -0.00028 2.89826 R5 2.06657 -0.00006 0.00002 -0.00001 0.00001 2.06658 R6 2.70010 -0.00012 0.00011 -0.00027 -0.00019 2.69991 R7 2.65995 -0.00014 -0.00023 -0.00044 -0.00075 2.65920 R8 2.89754 -0.00001 -0.00009 0.00021 0.00010 2.89764 R9 2.07308 0.00001 0.00003 0.00005 0.00008 2.07316 R10 2.69513 0.00018 -0.00040 0.00027 -0.00013 2.69500 R11 2.84774 0.00002 0.00013 -0.00008 0.00005 2.84779 R12 2.07813 -0.00007 0.00006 0.00001 0.00007 2.07820 R13 2.70253 0.00000 -0.00038 0.00004 -0.00034 2.70219 R14 2.04870 -0.00002 0.00001 -0.00004 -0.00003 2.04867 R15 5.78940 0.00022 0.00621 0.00823 0.01432 5.80373 R16 2.69747 0.00006 -0.00027 -0.00004 -0.00032 2.69715 R17 5.27145 -0.00006 0.00567 0.00629 0.01195 5.28340 R18 1.83887 -0.00001 0.00014 0.00003 0.00017 1.83904 R19 1.83379 -0.00005 0.00000 -0.00004 -0.00004 1.83375 R20 2.55126 -0.00005 0.00051 -0.00014 0.00017 2.55143 R21 2.28132 -0.00023 0.00005 -0.00031 -0.00026 2.28106 R22 2.71553 0.00029 0.00063 0.00042 0.00107 2.71660 R23 10.27954 -0.00021 0.00254 0.01626 0.01911 10.29865 R24 2.06683 0.00000 0.00003 -0.00008 -0.00005 2.06678 R25 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R26 2.06545 -0.00007 -0.00018 -0.00013 -0.00041 2.06504 R27 8.86617 0.00021 0.00208 0.01781 0.01977 8.88594 R28 2.91607 -0.00018 0.00045 -0.00037 0.00008 2.91615 R29 2.06623 0.00001 0.00002 0.00000 0.00002 2.06625 R30 2.69826 -0.00016 -0.00064 -0.00055 -0.00119 2.69707 R31 2.88332 -0.00003 -0.00023 -0.00013 -0.00036 2.88296 R32 2.89675 0.00003 0.00023 0.00021 0.00044 2.89719 R33 2.07338 -0.00012 0.00011 -0.00021 -0.00009 2.07329 R34 2.69508 0.00032 0.00001 0.00057 0.00058 2.69566 R35 2.67215 0.00024 -0.00042 0.00013 -0.00029 2.67186 R36 2.93901 -0.00003 0.00004 0.00026 0.00030 2.93931 R37 2.08080 0.00000 0.00002 0.00004 0.00006 2.08086 R38 2.66936 0.00003 -0.00025 0.00006 -0.00019 2.66918 R39 2.92122 0.00007 0.00019 0.00046 0.00065 2.92187 R40 2.07768 -0.00004 0.00003 -0.00004 -0.00001 2.07767 R41 2.67076 0.00012 -0.00039 0.00018 -0.00021 2.67055 R42 2.07136 -0.00001 -0.00006 0.00000 -0.00006 2.07129 R43 5.52647 -0.00018 -0.00574 -0.00108 -0.00682 5.51965 R44 2.70812 0.00038 -0.00074 0.00023 -0.00052 2.70761 R45 1.85795 0.00036 0.00011 0.00040 0.00050 1.85846 R46 1.83303 0.00005 0.00001 0.00002 0.00003 1.83306 R47 2.50579 0.00006 -0.00010 0.00000 -0.00010 2.50569 R48 2.31157 -0.00013 0.00016 -0.00004 0.00012 2.31169 R49 2.73904 0.00014 0.00030 0.00017 0.00046 2.73950 R50 2.91473 0.00017 0.00046 0.00035 0.00081 2.91553 R51 2.06884 -0.00003 -0.00002 -0.00002 -0.00004 2.06880 R52 2.70792 -0.00020 -0.00019 -0.00061 -0.00080 2.70712 R53 2.90649 -0.00015 0.00028 -0.00002 0.00026 2.90675 R54 2.93848 0.00001 0.00039 -0.00041 -0.00001 2.93846 R55 2.06797 -0.00010 0.00000 -0.00026 -0.00026 2.06771 R56 2.73258 -0.00013 0.00008 -0.00003 0.00005 2.73263 R57 2.63226 0.00025 -0.00048 0.00029 -0.00019 2.63206 R58 2.89656 -0.00003 -0.00027 0.00009 -0.00018 2.89638 R59 2.07775 0.00002 -0.00006 0.00008 0.00002 2.07777 R60 2.66334 -0.00009 0.00026 -0.00006 0.00021 2.66355 R61 2.94567 -0.00020 -0.00008 -0.00045 -0.00053 2.94515 R62 2.06483 -0.00007 0.00014 -0.00015 -0.00001 2.06483 R63 2.70070 0.00019 0.00024 0.00022 0.00046 2.70117 R64 2.05128 -0.00009 -0.00004 -0.00002 -0.00006 2.05122 R65 2.71150 0.00019 0.00019 0.00003 0.00022 2.71172 R66 1.85272 -0.00001 -0.00003 0.00010 0.00007 1.85279 R67 1.83661 0.00015 0.00004 0.00013 0.00018 1.83679 R68 2.49957 -0.00018 0.00009 0.00008 0.00017 2.49974 R69 2.31636 0.00029 -0.00049 0.00000 -0.00049 2.31588 R70 2.73803 0.00017 -0.00036 0.00010 -0.00027 2.73777 R71 2.05963 -0.00001 -0.00006 0.00006 0.00000 2.05963 R72 2.05597 0.00011 -0.00021 0.00012 -0.00009 2.05588 R73 2.06201 -0.00013 0.00040 -0.00013 0.00027 2.06229 R74 2.90909 0.00002 0.00024 0.00048 0.00072 2.90981 R75 2.06966 0.00003 -0.00002 0.00008 0.00005 2.06972 R76 2.69342 -0.00048 -0.00082 -0.00051 -0.00133 2.69209 R77 2.88969 0.00003 -0.00002 0.00063 0.00061 2.89030 R78 2.90742 -0.00004 0.00057 -0.00011 0.00046 2.90788 R79 2.06906 -0.00006 0.00003 -0.00007 -0.00004 2.06901 R80 2.68151 -0.00027 -0.00062 -0.00060 -0.00122 2.68029 R81 2.66964 0.00031 0.00015 0.00029 0.00044 2.67008 R82 2.91625 0.00003 -0.00034 0.00020 -0.00013 2.91612 R83 2.06892 -0.00002 0.00003 -0.00002 0.00001 2.06893 R84 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-0.00016 -0.00726 -0.01131 -0.01857 -3.02303 D303 3.11978 -0.00002 0.00067 -0.00036 0.00031 3.12009 D304 0.00463 -0.00002 -0.00107 0.00056 -0.00051 0.00412 D305 1.06325 -0.00002 -0.00133 -0.00149 -0.00283 1.06042 D306 -3.13304 0.00000 -0.00138 -0.00126 -0.00263 -3.13568 D307 -1.04402 -0.00002 -0.00133 -0.00138 -0.00271 -1.04673 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.097747 0.001800 NO RMS Displacement 0.016225 0.001200 NO Predicted change in Energy=-2.922630D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:23:05 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.161038 0.889068 1.474059 2 6 0 -5.304001 -0.125429 -0.495605 3 6 0 -5.986443 0.990520 -1.296319 4 6 0 -7.366131 1.245447 -0.677704 5 6 0 -7.257073 1.310475 0.823923 6 1 0 -6.142529 0.659799 -2.330639 7 1 0 -7.741724 2.205801 -1.059903 8 1 0 -8.087170 1.717731 1.389937 9 1 0 -5.894730 -1.045729 -0.491380 10 8 0 -5.087558 0.312797 0.846921 11 8 0 -3.984239 -0.344567 -0.931940 12 8 0 -5.209571 2.185334 -1.243915 13 1 0 -4.582623 2.168853 -1.988051 14 8 0 -8.178995 0.163195 -1.138906 15 1 0 -9.009976 0.160493 -0.637808 16 6 0 -5.954964 0.876412 2.969489 17 8 0 -6.565507 1.811650 3.728105 18 8 0 -5.299872 0.005200 3.488043 19 6 0 -6.841678 3.150201 3.282462 20 1 0 -7.909264 3.266805 3.075513 21 1 0 -6.565358 3.805796 4.110715 22 1 0 -6.264020 3.410873 2.392228 23 6 0 -2.379102 -0.713520 -2.578362 24 6 0 -1.412924 -1.395307 -0.457146 25 6 0 -1.903575 -2.778745 -0.899689 26 6 0 -3.364127 -2.687926 -1.426816 27 6 0 -3.681325 -1.275633 -1.970429 28 1 0 -1.946699 -1.436838 -3.275061 29 1 0 -1.899337 -3.426198 -0.009011 30 1 0 -3.426494 -3.389296 -2.271206 31 1 0 -4.489976 -1.322453 -2.708866 32 1 0 -2.037138 -1.055116 0.378518 33 8 0 -1.477585 -0.432911 -1.508079 34 8 0 -0.092592 -1.468917 0.043238 35 8 0 -1.094310 -3.301040 -1.932823 36 1 0 -0.184063 -3.426237 -1.582172 37 8 0 -4.333839 -2.962555 -0.436180 38 1 0 -4.304583 -3.907962 -0.221055 39 6 0 -2.646290 0.604646 -3.298422 40 8 0 -2.805024 0.403857 -4.599438 41 8 0 -2.757692 1.690904 -2.746981 42 6 0 1.793361 -0.093229 0.485719 43 6 0 3.778977 -1.401350 0.260510 44 6 0 3.355452 -1.506237 -1.231987 45 6 0 1.871681 -1.869024 -1.358359 46 6 0 0.994494 -0.812917 -0.620716 47 1 0 2.380845 0.711784 0.032591 48 1 0 3.957225 -2.304672 -1.689472 49 1 0 1.617217 -1.875301 -2.420957 50 1 0 0.627369 -0.072661 -1.324609 51 1 0 4.106618 -2.367825 0.655246 52 8 0 2.673297 -1.031661 1.115992 53 8 0 4.790397 -0.446751 0.336293 54 8 0 3.517375 -0.281706 -1.910934 55 1 0 4.466077 -0.039793 -1.858637 56 8 0 1.611236 -3.195228 -0.893036 57 1 0 1.459539 -3.144588 0.065705 58 6 0 0.766148 0.589009 1.405180 59 8 0 0.602256 0.365116 2.698559 60 8 0 0.029199 1.406100 0.865606 61 6 0 1.294570 -0.606262 3.520778 62 1 0 0.678550 -0.685513 4.416401 63 1 0 1.364238 -1.568996 3.018915 64 1 0 2.284218 -0.234009 3.790950 65 6 0 7.142661 -0.017936 0.339484 66 6 0 6.879757 1.995638 1.579298 67 6 0 5.723381 1.426730 2.420131 68 6 0 5.829575 -0.110384 2.505543 69 6 0 5.984423 -0.699702 1.090934 70 1 0 8.078882 -0.269541 0.849144 71 1 0 4.789452 1.683065 1.909521 72 1 0 6.716047 -0.372816 3.093267 73 1 0 6.161176 -1.782040 1.158777 74 1 0 6.715969 3.058334 1.372893 75 8 0 6.960430 1.394324 0.297257 76 8 0 8.051703 1.797115 2.343200 77 1 0 8.768330 2.327534 1.959935 78 8 0 5.669443 2.050875 3.683088 79 1 0 6.566019 1.999095 4.056787 80 8 0 4.731574 -0.707953 3.166948 81 1 0 3.949146 -0.578280 2.601341 82 6 0 7.230762 -0.490317 -1.112554 83 8 0 8.297751 -1.278840 -1.283630 84 8 0 6.438028 -0.222479 -1.994114 85 6 0 8.483500 -1.818450 -2.610836 86 1 0 8.610252 -1.006658 -3.330297 87 1 0 9.383941 -2.428094 -2.550166 88 1 0 7.621259 -2.425091 -2.897614 89 6 0 -3.125932 1.559555 -5.413662 90 1 0 -3.167149 1.184450 -6.434480 91 1 0 -4.091512 1.973743 -5.114416 92 1 0 -2.347596 2.317079 -5.305467 93 19 0 -2.491828 1.778603 0.108093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936969 0.0245108 0.0220317 Leave Link 202 at Thu Oct 23 10:23:05 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8801.6799962643 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:23:05 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= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 775 791 795 800 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:23:08 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:23:08 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000643 0.000069 -0.000455 Rot= 1.000000 0.000017 0.000090 0.000149 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85521135860 Leave Link 401 at Thu Oct 23 10:23:26 2014, MaxMem= 1048576000 cpu: 143.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07424455374 DIIS: error= 4.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07424455374 IErMin= 1 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=3.14D-03 OVMax= 3.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.76D-05 CP: 1.00D+00 E= -3496.07530673518 Delta-E= -0.001062181442 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07530673518 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 5.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.106D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=5.60D-04 DE=-1.06D-03 OVMax= 7.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.05D-06 CP: 1.00D+00 1.08D+00 E= -3496.07531249288 Delta-E= -0.000005757700 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07531249288 IErMin= 3 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 9.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.598D+00 0.447D+00 Coeff: -0.446D-01 0.598D+00 0.447D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=3.48D-04 DE=-5.76D-06 OVMax= 5.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.09D+00 5.69D-01 E= -3496.07532018209 Delta-E= -0.000007689210 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07532018209 IErMin= 4 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 9.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.182D+00 0.250D+00 0.583D+00 Coeff: -0.150D-01 0.182D+00 0.250D+00 0.583D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.97D-04 DE=-7.69D-06 OVMax= 2.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.30D-07 CP: 1.00D+00 1.09D+00 6.10D-01 7.25D-01 E= -3496.07532077098 Delta-E= -0.000000588894 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07532077098 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.598D-01 0.119D+00 0.384D+00 0.442D+00 Coeff: -0.540D-02 0.598D-01 0.119D+00 0.384D+00 0.442D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=6.38D-05 DE=-5.89D-07 OVMax= 8.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.09D+00 6.25D-01 7.87D-01 6.08D-01 E= -3496.07532093867 Delta-E= -0.000000167689 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07532093867 IErMin= 6 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.208D-02 0.179D-01 0.958D-01 0.218D+00 0.671D+00 Coeff: -0.123D-03-0.208D-02 0.179D-01 0.958D-01 0.218D+00 0.671D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.77D-05 DE=-1.68D-07 OVMax= 1.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 6.30D-01 8.03D-01 6.62D-01 CP: 7.29D-01 E= -3496.07532094664 Delta-E= -0.000000007965 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07532094664 IErMin= 7 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-03-0.702D-02-0.111D-02 0.180D-01 0.794D-01 0.376D+00 Coeff-Com: 0.534D+00 Coeff: 0.428D-03-0.702D-02-0.111D-02 0.180D-01 0.794D-01 0.376D+00 Coeff: 0.534D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=4.62D-06 DE=-7.97D-09 OVMax= 8.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 1.00D+00 1.09D+00 6.30D-01 8.07D-01 6.75D-01 CP: 7.96D-01 6.55D-01 E= -3496.07532094809 Delta-E= -0.000000001450 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07532094809 IErMin= 8 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.353D-02-0.249D-02-0.730D-03 0.184D-01 0.130D+00 Coeff-Com: 0.289D+00 0.568D+00 Coeff: 0.239D-03-0.353D-02-0.249D-02-0.730D-03 0.184D-01 0.130D+00 Coeff: 0.289D+00 0.568D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.05D-06 DE=-1.45D-09 OVMax= 4.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.09D+00 6.31D-01 8.07D-01 6.78D-01 CP: 8.09D-01 7.20D-01 7.85D-01 E= -3496.07532094831 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07532094831 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.102D-02-0.145D-02-0.396D-02-0.298D-02 0.158D-01 Coeff-Com: 0.940D-01 0.386D+00 0.513D+00 Coeff: 0.784D-04-0.102D-02-0.145D-02-0.396D-02-0.298D-02 0.158D-01 Coeff: 0.940D-01 0.386D+00 0.513D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=1.13D-06 DE=-2.22D-10 OVMax= 1.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 1.09D+00 6.31D-01 8.08D-01 6.78D-01 CP: 8.14D-01 7.38D-01 8.59D-01 6.37D-01 E= -3496.07532094827 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -3496.07532094831 IErMin=10 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-05-0.282D-04-0.446D-03-0.213D-02-0.434D-02-0.104D-01 Coeff-Com: 0.109D-01 0.134D+00 0.286D+00 0.586D+00 Coeff: 0.807D-05-0.282D-04-0.446D-03-0.213D-02-0.434D-02-0.104D-01 Coeff: 0.109D-01 0.134D+00 0.286D+00 0.586D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=3.06D-07 DE= 4.00D-11 OVMax= 4.37D-07 SCF Done: E(RB3LYP) = -3496.07532095 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0075 KE= 3.470083688657D+03 PE=-2.577567240090D+04 EE= 1.000783339503D+04 Leave Link 502 at Thu Oct 23 10:27:34 2014, MaxMem= 1048576000 cpu: 1972.1 (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 10:27:34 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:27:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:28:47 2014, MaxMem= 1048576000 cpu: 582.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.79930602D+00 6.41023896D-01-2.39050800D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049777 0.000105687 0.000062991 2 6 -0.000084746 -0.000072840 0.000169477 3 6 -0.000007077 -0.000239357 0.000006185 4 6 0.000063628 0.000142989 -0.000008998 5 6 0.000053713 -0.000045856 0.000084025 6 1 -0.000015115 -0.000035388 -0.000002703 7 1 0.000057566 -0.000063251 -0.000023554 8 1 -0.000013990 0.000026002 0.000007807 9 1 -0.000008973 0.000050407 -0.000073232 10 8 -0.000052176 0.000070843 -0.000050462 11 8 -0.000085412 0.000398123 0.000012692 12 8 0.000102518 0.000130716 -0.000094644 13 1 0.000013116 0.000006576 0.000185663 14 8 -0.000168273 0.000013157 0.000048639 15 1 0.000058903 -0.000058765 0.000016001 16 6 -0.000167025 -0.000287360 0.000219416 17 8 0.000040933 -0.000051619 -0.000402247 18 8 0.000006707 0.000085174 -0.000058601 19 6 0.000060080 0.000001926 0.000093031 20 1 -0.000011581 -0.000059919 0.000041835 21 1 0.000044114 -0.000001679 -0.000020193 22 1 -0.000179817 0.000142284 -0.000010768 23 6 -0.000186324 -0.000227402 0.000210391 24 6 -0.000222472 -0.000706945 -0.000047539 25 6 0.000178863 0.000111536 -0.000096222 26 6 0.000108203 -0.000013229 -0.000259904 27 6 0.000207998 -0.000040515 0.000010432 28 1 0.000019058 0.000005153 -0.000045038 29 1 -0.000029257 0.000032994 0.000012348 30 1 -0.000022568 0.000018001 0.000037194 31 1 0.000024846 0.000014141 -0.000040998 32 1 0.000105361 0.000086807 -0.000063825 33 8 -0.000074751 0.000443631 -0.000016849 34 8 -0.000174154 -0.000048866 0.000324875 35 8 -0.000287628 0.000145414 -0.000059696 36 1 0.000179059 -0.000041884 0.000117308 37 8 -0.000129896 0.000007602 0.000138459 38 1 0.000023514 -0.000033157 -0.000011685 39 6 -0.000199217 0.000392471 0.000314156 40 8 -0.000018941 -0.000137728 -0.000096418 41 8 0.000014446 -0.000205645 -0.000178150 42 6 -0.000085099 -0.000288681 -0.000182974 43 6 -0.000328124 -0.000383484 -0.000089356 44 6 0.000156166 0.000180139 0.000309409 45 6 -0.000039690 0.000161604 -0.000244618 46 6 0.000492947 0.000400343 -0.000040839 47 1 -0.000028319 0.000031734 0.000047815 48 1 -0.000011655 -0.000050994 -0.000084464 49 1 -0.000012877 0.000032947 0.000085986 50 1 -0.000020663 -0.000090921 0.000070845 51 1 -0.000009553 0.000091088 0.000041748 52 8 0.000051635 0.000175313 0.000006638 53 8 0.000385938 0.000223072 -0.000183687 54 8 -0.000204875 -0.000228862 -0.000131491 55 1 -0.000005504 0.000144221 0.000031498 56 8 0.000123906 -0.000206248 -0.000036435 57 1 -0.000060808 -0.000014818 0.000036481 58 6 0.000570038 -0.000243454 0.000420661 59 8 -0.000119664 0.000212236 -0.000186119 60 8 -0.000396082 0.000249551 -0.000348416 61 6 0.000367056 0.000024998 0.000198807 62 1 -0.000034194 0.000018586 -0.000023591 63 1 -0.000051313 -0.000080339 -0.000073439 64 1 -0.000176260 -0.000079222 -0.000006167 65 6 -0.000157986 0.000105352 0.000271071 66 6 -0.000253333 0.000026106 -0.000200763 67 6 0.000106081 0.000203960 0.000061475 68 6 0.000031520 -0.000197188 0.000010558 69 6 -0.000049274 -0.000064248 0.000299711 70 1 0.000070912 -0.000064403 -0.000095124 71 1 -0.000058022 -0.000080569 0.000031702 72 1 -0.000024953 0.000025416 0.000010692 73 1 0.000034329 0.000053880 -0.000121053 74 1 0.000021694 -0.000038590 0.000043874 75 8 -0.000069063 -0.000162245 0.000019813 76 8 0.000135418 0.000013010 0.000202067 77 1 0.000073175 0.000002693 -0.000051048 78 8 -0.000004941 -0.000016296 -0.000181013 79 1 0.000016434 -0.000041006 0.000026200 80 8 -0.000002065 -0.000012664 -0.000225066 81 1 0.000039282 0.000068564 0.000065485 82 6 -0.000329726 0.000142124 -0.000442315 83 8 0.000352400 -0.000142673 0.000146825 84 8 0.000041988 -0.000060278 0.000340831 85 6 -0.000045412 0.000101921 0.000003937 86 1 -0.000009440 -0.000037768 -0.000028806 87 1 0.000011522 -0.000001033 0.000001777 88 1 0.000000912 -0.000002094 -0.000004210 89 6 0.000141249 0.000006182 0.000025364 90 1 -0.000013235 0.000039752 -0.000024641 91 1 -0.000029987 -0.000004853 -0.000014352 92 1 -0.000030206 0.000018749 -0.000014402 93 19 0.000164711 -0.000220841 -0.000228080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706945 RMS 0.000157151 Leave Link 716 at Thu Oct 23 10:28:48 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 0.000559000 RMS 0.000085416 Search for a local minimum. Step number 45 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85416D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 DE= -3.86D-05 DEPred=-2.92D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 4.3261D+00 2.8193D-01 Trust test= 1.32D+00 RLast= 9.40D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 ITU= 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00072 0.00168 0.00272 0.00346 0.00386 Eigenvalues --- 0.00492 0.00536 0.00569 0.00668 0.00723 Eigenvalues --- 0.00744 0.00803 0.00955 0.01058 0.01150 Eigenvalues --- 0.01199 0.01270 0.01314 0.01401 0.01470 Eigenvalues --- 0.01503 0.01507 0.01527 0.01567 0.01577 Eigenvalues --- 0.01598 0.01618 0.01638 0.01683 0.01714 Eigenvalues --- 0.01744 0.01851 0.01893 0.02017 0.02206 Eigenvalues --- 0.02218 0.02252 0.02308 0.02330 0.02549 Eigenvalues --- 0.02796 0.02943 0.02991 0.03113 0.03206 Eigenvalues --- 0.03389 0.03538 0.03633 0.03818 0.03947 Eigenvalues --- 0.04101 0.04111 0.04332 0.04395 0.04443 Eigenvalues --- 0.04577 0.04672 0.04694 0.04720 0.04798 Eigenvalues --- 0.04828 0.04852 0.04904 0.04923 0.05008 Eigenvalues --- 0.05070 0.05200 0.05225 0.05306 0.05432 Eigenvalues --- 0.05510 0.05525 0.05580 0.05650 0.05721 Eigenvalues --- 0.05778 0.05931 0.06019 0.06157 0.06223 Eigenvalues --- 0.06266 0.06433 0.06540 0.06668 0.06693 Eigenvalues --- 0.06806 0.06877 0.06973 0.07082 0.07110 Eigenvalues --- 0.07159 0.07237 0.07307 0.07374 0.07456 Eigenvalues --- 0.07566 0.07713 0.07818 0.07933 0.08034 Eigenvalues --- 0.08081 0.08143 0.08456 0.08714 0.08873 Eigenvalues --- 0.09179 0.09645 0.09994 0.10303 0.10359 Eigenvalues --- 0.10372 0.10517 0.10791 0.10800 0.10929 Eigenvalues --- 0.11080 0.11274 0.11632 0.12148 0.12560 Eigenvalues --- 0.12725 0.13173 0.13552 0.14051 0.14566 Eigenvalues --- 0.14782 0.15015 0.15471 0.15632 0.15872 Eigenvalues --- 0.15964 0.15980 0.15993 0.15999 0.16000 Eigenvalues --- 0.16003 0.16008 0.16024 0.16027 0.16044 Eigenvalues --- 0.16049 0.16067 0.16169 0.16285 0.16532 Eigenvalues --- 0.16840 0.16972 0.17114 0.17212 0.17382 Eigenvalues --- 0.17672 0.17810 0.18158 0.18456 0.19018 Eigenvalues --- 0.19408 0.19825 0.19946 0.20220 0.20850 Eigenvalues --- 0.21079 0.21732 0.22005 0.23157 0.23957 Eigenvalues --- 0.24443 0.24734 0.24910 0.24997 0.25040 Eigenvalues --- 0.25184 0.25353 0.25622 0.25764 0.25925 Eigenvalues --- 0.26177 0.26535 0.26682 0.26724 0.26845 Eigenvalues --- 0.26949 0.27091 0.27473 0.27539 0.28273 Eigenvalues --- 0.28807 0.29075 0.29161 0.29684 0.30444 Eigenvalues --- 0.31346 0.31376 0.31450 0.31488 0.31534 Eigenvalues --- 0.31566 0.31620 0.31673 0.31745 0.31790 Eigenvalues --- 0.31850 0.31900 0.31918 0.31944 0.31971 Eigenvalues --- 0.32022 0.32043 0.32079 0.32144 0.32971 Eigenvalues --- 0.33646 0.33814 0.34010 0.34097 0.34162 Eigenvalues --- 0.34204 0.34216 0.34225 0.34234 0.34266 Eigenvalues --- 0.34295 0.34383 0.34462 0.34598 0.34991 Eigenvalues --- 0.35175 0.38082 0.38980 0.39639 0.40166 Eigenvalues --- 0.40230 0.40715 0.41128 0.41565 0.41801 Eigenvalues --- 0.42394 0.42667 0.42887 0.43176 0.43237 Eigenvalues --- 0.43883 0.44086 0.44305 0.44599 0.45001 Eigenvalues --- 0.45278 0.45337 0.45609 0.45942 0.46287 Eigenvalues --- 0.48406 0.49456 0.51760 0.53734 0.54320 Eigenvalues --- 0.54664 0.55186 0.56122 0.56467 0.57035 Eigenvalues --- 0.57332 0.57647 0.57798 0.57932 0.58079 Eigenvalues --- 0.58196 0.71695 0.80599 0.93161 0.95191 Eigenvalues --- 0.96981 0.99395 1.01100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-8.58454890D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.51D-04 SmlDif= 1.00D-05 RMS Error= 0.2663102370D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36579 -0.04480 -0.46358 0.02880 0.11379 Iteration 1 RMS(Cart)= 0.01545550 RMS(Int)= 0.00007089 Iteration 2 RMS(Cart)= 0.00017209 RMS(Int)= 0.00005268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005268 ITry= 1 IFail=0 DXMaxC= 9.90D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53643 -0.00010 -0.00024 0.00008 -0.00015 2.53628 R2 2.58951 -0.00004 -0.00047 0.00025 -0.00042 2.58910 R3 2.85276 -0.00016 0.00011 -0.00023 -0.00008 2.85268 R4 2.89826 -0.00018 -0.00018 -0.00015 -0.00032 2.89794 R5 2.06658 -0.00004 0.00000 0.00000 0.00000 2.06658 R6 2.69991 -0.00011 -0.00008 -0.00013 -0.00024 2.69967 R7 2.65920 -0.00002 -0.00042 0.00009 -0.00038 2.65882 R8 2.89764 0.00003 0.00004 0.00014 0.00017 2.89781 R9 2.07316 0.00002 0.00012 0.00002 0.00014 2.07330 R10 2.69500 0.00018 -0.00023 0.00028 0.00005 2.69505 R11 2.84779 0.00000 0.00011 -0.00016 -0.00005 2.84774 R12 2.07820 -0.00007 0.00005 -0.00007 -0.00002 2.07819 R13 2.70219 0.00008 -0.00034 0.00013 -0.00021 2.70198 R14 2.04867 0.00002 0.00006 0.00003 0.00009 2.04876 R15 5.80373 0.00012 0.00749 0.00229 0.00968 5.81340 R16 2.69715 0.00011 -0.00029 0.00012 -0.00017 2.69698 R17 5.28340 -0.00014 0.00670 -0.00067 0.00603 5.28943 R18 1.83904 -0.00013 0.00009 -0.00016 -0.00007 1.83897 R19 1.83375 -0.00004 -0.00005 -0.00007 -0.00012 1.83363 R20 2.55143 -0.00018 0.00001 -0.00001 -0.00015 2.55128 R21 2.28106 -0.00009 -0.00015 -0.00008 -0.00023 2.28083 R22 2.71660 0.00000 0.00070 -0.00004 0.00069 2.71729 R23 10.29865 -0.00007 -0.00980 0.02403 0.01445 10.31310 R24 2.06678 0.00000 0.00001 -0.00006 -0.00005 2.06673 R25 2.06332 -0.00001 -0.00003 0.00002 0.00000 2.06331 R26 2.06504 0.00004 -0.00037 0.00035 -0.00009 2.06495 R27 8.88594 0.00015 -0.00527 0.02430 0.01895 8.90489 R28 2.91615 -0.00020 -0.00010 -0.00027 -0.00036 2.91578 R29 2.06625 0.00003 0.00011 0.00001 0.00012 2.06637 R30 2.69707 0.00005 -0.00053 -0.00003 -0.00056 2.69651 R31 2.88296 0.00010 -0.00017 0.00038 0.00021 2.88317 R32 2.89719 -0.00019 -0.00015 -0.00024 -0.00039 2.89680 R33 2.07329 -0.00008 -0.00004 -0.00013 -0.00017 2.07312 R34 2.69566 0.00025 0.00034 0.00064 0.00098 2.69664 R35 2.67186 0.00035 -0.00028 0.00056 0.00028 2.67214 R36 2.93931 0.00001 0.00024 0.00006 0.00029 2.93960 R37 2.08086 -0.00001 0.00002 0.00004 0.00006 2.08093 R38 2.66918 -0.00014 -0.00016 -0.00044 -0.00060 2.66857 R39 2.92187 -0.00004 0.00025 0.00008 0.00033 2.92221 R40 2.07767 -0.00004 0.00000 -0.00005 -0.00005 2.07762 R41 2.67055 0.00017 -0.00011 0.00021 0.00010 2.67065 R42 2.07129 0.00001 0.00001 0.00002 0.00004 2.07133 R43 5.51965 -0.00012 -0.00551 -0.00410 -0.00961 5.51004 R44 2.70761 0.00050 -0.00043 0.00068 0.00025 2.70785 R45 1.85846 0.00021 0.00023 0.00030 0.00054 1.85899 R46 1.83306 0.00003 0.00000 0.00002 0.00002 1.83308 R47 2.50569 0.00014 -0.00005 0.00020 0.00015 2.50584 R48 2.31169 -0.00027 0.00008 -0.00018 -0.00010 2.31159 R49 2.73950 0.00004 0.00032 -0.00002 0.00030 2.73980 R50 2.91553 -0.00012 0.00035 -0.00043 -0.00008 2.91546 R51 2.06880 -0.00001 0.00002 -0.00005 -0.00003 2.06877 R52 2.70712 -0.00003 -0.00039 -0.00040 -0.00080 2.70632 R53 2.90675 -0.00006 0.00029 -0.00015 0.00013 2.90689 R54 2.93846 -0.00003 -0.00006 -0.00053 -0.00060 2.93787 R55 2.06771 -0.00007 -0.00016 -0.00013 -0.00029 2.06742 R56 2.73263 -0.00004 -0.00001 -0.00007 -0.00007 2.73256 R57 2.63206 0.00028 -0.00001 0.00032 0.00030 2.63237 R58 2.89638 -0.00002 -0.00019 0.00005 -0.00014 2.89624 R59 2.07777 0.00007 0.00004 0.00014 0.00019 2.07796 R60 2.66355 -0.00005 0.00014 0.00013 0.00027 2.66383 R61 2.94515 0.00008 -0.00026 0.00088 0.00062 2.94577 R62 2.06483 -0.00008 0.00000 -0.00010 -0.00010 2.06472 R63 2.70117 0.00020 0.00033 0.00026 0.00059 2.70176 R64 2.05122 -0.00010 -0.00003 -0.00017 -0.00021 2.05102 R65 2.71172 0.00008 0.00008 -0.00004 0.00005 2.71177 R66 1.85279 0.00003 -0.00001 0.00009 0.00008 1.85287 R67 1.83679 0.00005 0.00007 0.00003 0.00011 1.83690 R68 2.49974 -0.00010 0.00043 -0.00007 0.00037 2.50011 R69 2.31588 0.00056 -0.00031 0.00017 -0.00013 2.31574 R70 2.73777 0.00018 -0.00009 0.00006 -0.00004 2.73773 R71 2.05963 0.00000 -0.00001 0.00003 0.00002 2.05965 R72 2.05588 0.00010 0.00000 0.00011 0.00011 2.05599 R73 2.06229 -0.00019 0.00004 -0.00014 -0.00010 2.06218 R74 2.90981 -0.00019 0.00045 -0.00073 -0.00028 2.90953 R75 2.06972 0.00003 0.00005 0.00009 0.00014 2.06986 R76 2.69209 -0.00013 -0.00099 -0.00012 -0.00111 2.69098 R77 2.89030 -0.00003 0.00030 0.00037 0.00067 2.89097 R78 2.90788 -0.00009 0.00032 -0.00003 0.00028 2.90817 R79 2.06901 -0.00005 -0.00001 -0.00007 -0.00008 2.06894 R80 2.68029 -0.00005 -0.00082 -0.00017 -0.00099 2.67930 R81 2.67008 0.00025 0.00028 0.00041 0.00069 2.67077 R82 2.91612 0.00006 -0.00006 0.00020 0.00014 2.91626 R83 2.06893 0.00002 0.00001 0.00016 0.00017 2.06910 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-0.97373 -0.00002 -0.01306 -0.00292 -0.01598 -0.98971 D302 -3.02303 -0.00004 -0.01335 -0.00332 -0.01667 -3.03970 D303 3.12009 -0.00002 -0.00056 0.00288 0.00232 3.12240 D304 0.00412 -0.00001 -0.00167 0.00035 -0.00132 0.00280 D305 1.06042 -0.00001 -0.00190 -0.00096 -0.00286 1.05756 D306 -3.13568 0.00000 -0.00183 -0.00084 -0.00267 -3.13835 D307 -1.04673 -0.00002 -0.00188 -0.00100 -0.00288 -1.04962 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.098990 0.001800 NO RMS Displacement 0.015493 0.001200 NO Predicted change in Energy=-2.070038D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:28:48 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.159093 0.890338 1.473662 2 6 0 -5.306337 -0.125982 -0.496730 3 6 0 -5.992420 0.987279 -1.297749 4 6 0 -7.370140 1.243693 -0.675149 5 6 0 -7.257145 1.310196 0.826098 6 1 0 -6.152105 0.653602 -2.330649 7 1 0 -7.745598 2.204032 -1.057488 8 1 0 -8.086419 1.716706 1.393947 9 1 0 -5.895799 -1.047071 -0.489186 10 8 0 -5.086634 0.315293 0.844135 11 8 0 -3.987523 -0.343755 -0.935954 12 8 0 -5.216320 2.182871 -1.251337 13 1 0 -4.589133 2.163150 -1.995146 14 8 0 -8.186168 0.162283 -1.132379 15 1 0 -9.007752 0.150375 -0.616270 16 6 0 -5.948237 0.880095 2.968400 17 8 0 -6.563123 1.812733 3.726569 18 8 0 -5.284938 0.014897 3.486307 19 6 0 -6.842049 3.151617 3.282476 20 1 0 -7.910527 3.266416 3.079307 21 1 0 -6.563749 3.806865 4.110338 22 1 0 -6.267923 3.414097 2.390549 23 6 0 -2.381894 -0.714925 -2.580609 24 6 0 -1.415006 -1.388978 -0.457114 25 6 0 -1.901284 -2.774603 -0.896917 26 6 0 -3.362541 -2.687931 -1.423242 27 6 0 -3.682835 -1.277794 -1.971123 28 1 0 -1.948661 -1.439266 -3.275824 29 1 0 -1.895564 -3.420338 -0.004960 30 1 0 -3.424392 -3.392243 -2.265182 31 1 0 -4.490977 -1.328549 -2.709884 32 1 0 -2.042827 -1.048262 0.375509 33 8 0 -1.480286 -0.430090 -1.511915 34 8 0 -0.096127 -1.453398 0.048761 35 8 0 -1.091686 -3.297014 -1.929294 36 1 0 -0.182026 -3.424128 -1.577019 37 8 0 -4.330806 -2.961209 -0.430745 38 1 0 -4.298988 -3.905763 -0.212217 39 6 0 -2.652790 0.600419 -3.304672 40 8 0 -2.813609 0.394521 -4.604715 41 8 0 -2.764685 1.688566 -2.757191 42 6 0 1.795648 -0.082950 0.478209 43 6 0 3.774784 -1.402908 0.262401 44 6 0 3.351140 -1.514048 -1.229282 45 6 0 1.865901 -1.870873 -1.354487 46 6 0 0.992725 -0.807253 -0.622205 47 1 0 2.386058 0.715890 0.018054 48 1 0 3.949522 -2.317565 -1.682536 49 1 0 1.611858 -1.880906 -2.417100 50 1 0 0.627297 -0.070270 -1.330234 51 1 0 4.095662 -2.368828 0.663575 52 8 0 2.671513 -1.020056 1.115136 53 8 0 4.793100 -0.454949 0.331871 54 8 0 3.517684 -0.293973 -1.915398 55 1 0 4.465785 -0.050446 -1.859065 56 8 0 1.600125 -3.194218 -0.883110 57 1 0 1.443405 -3.137885 0.074563 58 6 0 0.772181 0.611635 1.392708 59 8 0 0.612982 0.404096 2.689593 60 8 0 0.034890 1.423730 0.846264 61 6 0 1.299799 -0.565227 3.518784 62 1 0 0.683076 -0.635118 4.414713 63 1 0 1.364836 -1.531878 3.023751 64 1 0 2.291166 -0.196395 3.787117 65 6 0 7.144295 -0.026172 0.342102 66 6 0 6.877340 1.977787 1.595393 67 6 0 5.721199 1.400553 2.431134 68 6 0 5.830077 -0.137015 2.505625 69 6 0 5.985670 -0.714539 1.086607 70 1 0 8.080101 -0.281527 0.850816 71 1 0 4.787283 1.658835 1.921286 72 1 0 6.716922 -0.402220 3.091530 73 1 0 6.163379 -1.797272 1.144066 74 1 0 6.711318 3.041528 1.396512 75 8 0 6.961407 1.385673 0.309872 76 8 0 8.048833 1.776759 2.360008 77 1 0 8.764947 2.311208 1.981336 78 8 0 5.664630 2.015734 3.698316 79 1 0 6.561393 1.964467 4.071755 80 8 0 4.733327 -0.741426 3.162519 81 1 0 3.947734 -0.595838 2.605461 82 6 0 7.235390 -0.488488 -1.113357 83 8 0 8.315513 -1.257353 -1.292463 84 8 0 6.437030 -0.226388 -1.991461 85 6 0 8.507362 -1.783353 -2.624283 86 1 0 8.615713 -0.964085 -3.338229 87 1 0 9.419730 -2.375711 -2.570933 88 1 0 7.656190 -2.404703 -2.912626 89 6 0 -3.136071 1.547190 -5.422888 90 1 0 -3.173032 1.169386 -6.442879 91 1 0 -4.104105 1.958523 -5.127609 92 1 0 -2.360811 2.307759 -5.314296 93 19 0 -2.489141 1.783661 0.095358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0937742 0.0245021 0.0220151 Leave Link 202 at Thu Oct 23 10:28:48 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8801.4883817778 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:28:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.90D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 790 794 800 801 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:28:51 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:28:51 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000371 0.000203 -0.001693 Rot= 1.000000 0.000045 0.000059 0.000188 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85498443193 Leave Link 401 at Thu Oct 23 10:29:09 2014, MaxMem= 1048576000 cpu: 144.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07422705625 DIIS: error= 4.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07422705625 IErMin= 1 ErrMin= 4.57D-04 ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.889 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=4.60D-03 OVMax= 4.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.79D-05 CP: 1.00D+00 E= -3496.07533184951 Delta-E= -0.001104793260 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07533184951 IErMin= 2 ErrMin= 6.85D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 5.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.107D+01 Coeff: -0.653D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=5.78D-04 DE=-1.10D-03 OVMax= 9.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 1.08D+00 E= -3496.07533916339 Delta-E= -0.000007313876 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07533916339 IErMin= 3 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 9.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.585D+00 0.460D+00 Coeff: -0.447D-01 0.585D+00 0.460D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=3.38D-04 DE=-7.31D-06 OVMax= 5.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.09D+00 5.69D-01 E= -3496.07534618259 Delta-E= -0.000007019205 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07534618259 IErMin= 4 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 9.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.186D+00 0.283D+00 0.546D+00 Coeff: -0.158D-01 0.186D+00 0.283D+00 0.546D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.87D-04 DE=-7.02D-06 OVMax= 2.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.09D+00 6.18D-01 6.72D-01 E= -3496.07534713655 Delta-E= -0.000000953960 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07534713655 IErMin= 5 ErrMin= 9.49D-06 ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.593D-01 0.133D+00 0.347D+00 0.465D+00 Coeff: -0.550D-02 0.593D-01 0.133D+00 0.347D+00 0.465D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=5.44D-05 DE=-9.54D-07 OVMax= 6.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.09D+00 6.38D-01 7.39D-01 6.27D-01 E= -3496.07534729958 Delta-E= -0.000000163027 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07534729958 IErMin= 6 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03-0.223D-02 0.213D-01 0.888D-01 0.232D+00 0.661D+00 Coeff: -0.143D-03-0.223D-02 0.213D-01 0.888D-01 0.232D+00 0.661D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.62D-05 DE=-1.63D-07 OVMax= 2.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 6.45D-01 7.53D-01 6.82D-01 CP: 7.07D-01 E= -3496.07534730880 Delta-E= -0.000000009224 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07534730880 IErMin= 7 ErrMin= 9.92D-07 ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.820D-02-0.200D-02 0.150D-01 0.852D-01 0.391D+00 Coeff-Com: 0.518D+00 Coeff: 0.518D-03-0.820D-02-0.200D-02 0.150D-01 0.852D-01 0.391D+00 Coeff: 0.518D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=7.39D-06 DE=-9.22D-09 OVMax= 7.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 1.09D+00 6.44D-01 7.57D-01 6.96D-01 CP: 7.89D-01 6.34D-01 E= -3496.07534731098 Delta-E= -0.000000002174 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07534731098 IErMin= 8 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.442D-02-0.321D-02-0.225D-03 0.251D-01 0.159D+00 Coeff-Com: 0.296D+00 0.528D+00 Coeff: 0.302D-03-0.442D-02-0.321D-02-0.225D-03 0.251D-01 0.159D+00 Coeff: 0.296D+00 0.528D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.46D-06 DE=-2.17D-09 OVMax= 4.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.09D+00 6.44D-01 7.57D-01 6.99D-01 CP: 8.01D-01 6.81D-01 7.66D-01 E= -3496.07534731132 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07534731132 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-04-0.104D-02-0.166D-02-0.355D-02-0.286D-02 0.163D-01 Coeff-Com: 0.800D-01 0.354D+00 0.559D+00 Coeff: 0.820D-04-0.104D-02-0.166D-02-0.355D-02-0.286D-02 0.163D-01 Coeff: 0.800D-01 0.354D+00 0.559D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=1.12D-06 DE=-3.44D-10 OVMax= 1.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.20D-09 CP: 1.00D+00 1.09D+00 6.44D-01 7.58D-01 7.00D-01 CP: 8.07D-01 7.03D-01 8.49D-01 6.78D-01 E= -3496.07534731156 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3496.07534731156 IErMin=10 ErrMin= 4.28D-08 ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-12 BMatP= 6.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-05 0.229D-04-0.482D-03-0.189D-02-0.460D-02-0.110D-01 Coeff-Com: 0.697D-02 0.127D+00 0.299D+00 0.585D+00 Coeff: 0.528D-05 0.229D-04-0.482D-03-0.189D-02-0.460D-02-0.110D-01 Coeff: 0.697D-02 0.127D+00 0.299D+00 0.585D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=2.55D-07 DE=-2.35D-10 OVMax= 5.29D-07 SCF Done: E(RB3LYP) = -3496.07534731 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470086608830D+03 PE=-2.577528692215D+04 EE= 1.000763658423D+04 Leave Link 502 at Thu Oct 23 10:33:18 2014, MaxMem= 1048576000 cpu: 1979.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:33:19 2014, MaxMem= 1048576000 cpu: 5.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:33:19 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 Thu Oct 23 10:34:31 2014, MaxMem= 1048576000 cpu: 581.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78714803D+00 6.48431312D-01-2.37819831D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171980 0.000008131 0.000144203 2 6 -0.000117649 -0.000077394 0.000137526 3 6 -0.000039081 -0.000160570 -0.000068624 4 6 0.000076697 0.000193608 0.000072362 5 6 -0.000046381 -0.000046571 0.000012923 6 1 -0.000008904 -0.000015028 0.000009849 7 1 0.000012078 -0.000044696 0.000002575 8 1 0.000005176 0.000020854 -0.000024565 9 1 -0.000007358 0.000030784 -0.000057096 10 8 -0.000020718 -0.000024442 0.000001411 11 8 0.000101427 0.000425084 -0.000030751 12 8 0.000076447 0.000089331 -0.000036537 13 1 0.000017603 0.000004314 0.000136354 14 8 -0.000070075 -0.000110897 -0.000001858 15 1 -0.000005033 -0.000015957 -0.000002806 16 6 -0.000122769 0.000164051 -0.000031869 17 8 0.000002377 0.000095648 -0.000233093 18 8 -0.000015996 -0.000120557 0.000002974 19 6 0.000010577 -0.000179436 0.000189891 20 1 -0.000007744 -0.000009430 0.000042277 21 1 0.000019579 0.000015322 -0.000018225 22 1 -0.000135462 0.000054082 -0.000036751 23 6 -0.000250568 -0.000272470 -0.000019383 24 6 -0.000186426 -0.000497924 -0.000157528 25 6 0.000079326 0.000085912 -0.000047838 26 6 0.000067048 0.000022662 -0.000191857 27 6 0.000126889 -0.000150515 0.000027186 28 1 0.000019302 0.000025646 -0.000017806 29 1 -0.000005723 0.000037926 0.000014469 30 1 -0.000012376 0.000029429 0.000017618 31 1 -0.000000229 0.000008941 -0.000002397 32 1 0.000081303 0.000054033 -0.000014126 33 8 0.000084068 0.000459329 0.000250832 34 8 -0.000193208 -0.000220705 0.000214637 35 8 -0.000161916 0.000069574 -0.000084143 36 1 0.000077118 -0.000071939 0.000016455 37 8 -0.000127717 0.000015793 0.000129279 38 1 0.000012886 -0.000024616 -0.000011036 39 6 -0.000087550 0.000301220 0.000208356 40 8 0.000015005 -0.000045152 -0.000086557 41 8 0.000013494 -0.000157728 -0.000100762 42 6 -0.000246001 -0.000157375 -0.000226904 43 6 -0.000273758 -0.000274999 -0.000234418 44 6 0.000165032 0.000209384 0.000162511 45 6 -0.000107141 0.000155840 -0.000186221 46 6 0.000579649 0.000279228 -0.000067216 47 1 0.000020844 0.000022656 0.000042802 48 1 -0.000017354 -0.000020038 -0.000037310 49 1 -0.000017043 0.000021981 0.000063260 50 1 -0.000055961 -0.000060302 -0.000011224 51 1 -0.000006422 0.000034188 0.000007957 52 8 0.000066281 0.000090519 0.000059391 53 8 0.000270575 0.000049232 -0.000004165 54 8 -0.000263265 -0.000125802 -0.000019959 55 1 0.000053718 -0.000070001 0.000056637 56 8 0.000070963 -0.000076860 0.000073532 57 1 -0.000019297 -0.000006876 0.000036724 58 6 0.000501400 -0.000338625 0.000539095 59 8 -0.000102055 0.000149339 -0.000284452 60 8 -0.000303832 0.000345372 -0.000336644 61 6 0.000299158 -0.000006752 0.000206351 62 1 -0.000029045 0.000012270 -0.000014312 63 1 -0.000075526 -0.000045675 -0.000041426 64 1 -0.000109896 -0.000034974 -0.000023794 65 6 -0.000125375 -0.000551914 0.000213457 66 6 -0.000111520 0.000044642 0.000132994 67 6 0.000091879 0.000226150 0.000052159 68 6 0.000071834 -0.000159997 0.000021720 69 6 0.000062937 0.000170063 0.000040890 70 1 0.000031430 0.000031756 -0.000064930 71 1 -0.000013941 -0.000092195 0.000040824 72 1 -0.000017008 0.000006171 -0.000017898 73 1 -0.000051408 0.000012736 0.000008714 74 1 0.000031628 -0.000016228 0.000012722 75 8 -0.000125435 0.000136281 -0.000210347 76 8 0.000001087 0.000028454 0.000117023 77 1 0.000045283 -0.000008880 -0.000053466 78 8 0.000038871 -0.000004443 -0.000155542 79 1 -0.000017485 -0.000046075 0.000043212 80 8 -0.000051413 0.000059974 -0.000006424 81 1 -0.000016835 0.000024145 0.000022417 82 6 0.000041408 0.000487905 -0.000342093 83 8 0.000119668 -0.000141868 0.000063326 84 8 0.000060930 -0.000155291 0.000199870 85 6 -0.000020170 0.000060210 0.000010422 86 1 -0.000008153 -0.000017871 -0.000015556 87 1 0.000005860 -0.000003369 -0.000010462 88 1 0.000003771 -0.000009936 -0.000006248 89 6 0.000096686 -0.000055524 0.000049237 90 1 -0.000011533 0.000027601 -0.000018339 91 1 -0.000020786 0.000003799 -0.000002684 92 1 -0.000021519 0.000015689 -0.000005929 93 19 0.000060787 -0.000189365 -0.000234856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579649 RMS 0.000141042 Leave Link 716 at Thu Oct 23 10:34:32 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562703 RMS 0.000075883 Search for a local minimum. Step number 46 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75883D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 DE= -2.64D-05 DEPred=-2.07D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 4.3261D+00 2.8144D-01 Trust test= 1.27D+00 RLast= 9.38D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 ITU= 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00070 0.00148 0.00291 0.00341 0.00368 Eigenvalues --- 0.00471 0.00519 0.00573 0.00659 0.00723 Eigenvalues --- 0.00728 0.00803 0.00944 0.01043 0.01148 Eigenvalues --- 0.01202 0.01260 0.01316 0.01395 0.01468 Eigenvalues --- 0.01501 0.01507 0.01531 0.01565 0.01575 Eigenvalues --- 0.01598 0.01616 0.01661 0.01686 0.01710 Eigenvalues --- 0.01746 0.01834 0.01886 0.02007 0.02198 Eigenvalues --- 0.02218 0.02254 0.02310 0.02331 0.02562 Eigenvalues --- 0.02792 0.02935 0.02980 0.03102 0.03257 Eigenvalues --- 0.03391 0.03546 0.03672 0.03781 0.03952 Eigenvalues --- 0.04111 0.04141 0.04337 0.04387 0.04445 Eigenvalues --- 0.04576 0.04671 0.04690 0.04735 0.04800 Eigenvalues --- 0.04827 0.04846 0.04918 0.04931 0.05023 Eigenvalues --- 0.05101 0.05195 0.05239 0.05306 0.05424 Eigenvalues --- 0.05499 0.05531 0.05579 0.05643 0.05719 Eigenvalues --- 0.05786 0.05946 0.06026 0.06160 0.06226 Eigenvalues --- 0.06263 0.06460 0.06540 0.06658 0.06688 Eigenvalues --- 0.06804 0.06874 0.06975 0.07083 0.07101 Eigenvalues --- 0.07118 0.07245 0.07317 0.07434 0.07465 Eigenvalues --- 0.07517 0.07584 0.07842 0.07935 0.07992 Eigenvalues --- 0.08052 0.08120 0.08439 0.08731 0.08887 Eigenvalues --- 0.09177 0.09621 0.09949 0.10285 0.10359 Eigenvalues --- 0.10371 0.10538 0.10790 0.10803 0.10943 Eigenvalues --- 0.11088 0.11299 0.11608 0.12139 0.12559 Eigenvalues --- 0.12735 0.13155 0.13590 0.14047 0.14595 Eigenvalues --- 0.14919 0.14955 0.15494 0.15573 0.15860 Eigenvalues --- 0.15957 0.15980 0.15995 0.16000 0.16002 Eigenvalues --- 0.16003 0.16008 0.16025 0.16026 0.16042 Eigenvalues --- 0.16049 0.16082 0.16101 0.16282 0.16485 Eigenvalues --- 0.16794 0.17039 0.17075 0.17284 0.17453 Eigenvalues --- 0.17776 0.17848 0.18116 0.18576 0.19148 Eigenvalues --- 0.19385 0.19700 0.20057 0.20245 0.20880 Eigenvalues --- 0.21158 0.21815 0.22011 0.23157 0.24099 Eigenvalues --- 0.24530 0.24722 0.24901 0.24997 0.25047 Eigenvalues --- 0.25193 0.25377 0.25679 0.25794 0.25916 Eigenvalues --- 0.26197 0.26473 0.26635 0.26732 0.26836 Eigenvalues --- 0.26906 0.27141 0.27478 0.27664 0.28263 Eigenvalues --- 0.28787 0.28900 0.29163 0.29634 0.30495 Eigenvalues --- 0.31374 0.31402 0.31460 0.31490 0.31534 Eigenvalues --- 0.31578 0.31622 0.31677 0.31749 0.31791 Eigenvalues --- 0.31833 0.31901 0.31933 0.31949 0.31968 Eigenvalues --- 0.32033 0.32037 0.32102 0.32353 0.32939 Eigenvalues --- 0.33636 0.33790 0.33996 0.34055 0.34100 Eigenvalues --- 0.34166 0.34205 0.34225 0.34230 0.34241 Eigenvalues --- 0.34272 0.34382 0.34463 0.34684 0.34869 Eigenvalues --- 0.35150 0.38278 0.38983 0.39833 0.40119 Eigenvalues --- 0.40212 0.40740 0.41126 0.41581 0.41870 Eigenvalues --- 0.42523 0.42661 0.42911 0.43136 0.43263 Eigenvalues --- 0.43718 0.44071 0.44337 0.44528 0.44994 Eigenvalues --- 0.45306 0.45450 0.45613 0.45848 0.46294 Eigenvalues --- 0.48439 0.49430 0.51784 0.53519 0.54129 Eigenvalues --- 0.54640 0.55238 0.55950 0.56470 0.56935 Eigenvalues --- 0.57330 0.57676 0.57744 0.57941 0.58077 Eigenvalues --- 0.58168 0.72603 0.80598 0.92777 0.95135 Eigenvalues --- 0.96956 0.97975 1.01219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.22372729D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.22D-05 SmlDif= 1.00D-05 RMS Error= 0.2014300858D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.23007 0.04250 -0.37722 -0.02534 0.13000 Iteration 1 RMS(Cart)= 0.01156215 RMS(Int)= 0.00003267 Iteration 2 RMS(Cart)= 0.00007906 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 ITry= 1 IFail=0 DXMaxC= 8.50D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 0.00003 -0.00014 0.00015 0.00001 2.53629 R2 2.58910 -0.00003 -0.00033 0.00017 -0.00021 2.58888 R3 2.85268 -0.00016 0.00000 -0.00035 -0.00031 2.85236 R4 2.89794 -0.00012 -0.00030 -0.00007 -0.00037 2.89757 R5 2.06658 -0.00002 -0.00006 0.00002 -0.00004 2.06653 R6 2.69967 -0.00005 -0.00017 0.00008 -0.00009 2.69958 R7 2.65882 0.00003 -0.00012 0.00006 -0.00007 2.65875 R8 2.89781 0.00000 0.00005 -0.00002 0.00003 2.89784 R9 2.07330 0.00000 0.00007 0.00001 0.00008 2.07338 R10 2.69505 0.00013 0.00012 0.00007 0.00019 2.69524 R11 2.84774 -0.00003 -0.00001 -0.00017 -0.00016 2.84758 R12 2.07819 -0.00004 -0.00005 -0.00004 -0.00009 2.07810 R13 2.70198 0.00014 -0.00005 0.00017 0.00011 2.70210 R14 2.04876 -0.00001 0.00003 -0.00001 0.00003 2.04879 R15 5.81340 0.00005 0.00276 0.00053 0.00325 5.81665 R16 2.69698 0.00007 -0.00007 0.00000 -0.00007 2.69691 R17 5.28943 -0.00018 0.00165 -0.00319 -0.00154 5.28789 R18 1.83897 -0.00009 -0.00002 -0.00005 -0.00007 1.83890 R19 1.83363 0.00000 -0.00006 -0.00001 -0.00008 1.83355 R20 2.55128 -0.00013 -0.00032 0.00017 -0.00018 2.55111 R21 2.28083 0.00008 -0.00016 0.00010 -0.00006 2.28077 R22 2.71729 -0.00018 0.00025 -0.00010 0.00016 2.71745 R23 10.31310 0.00002 -0.01043 0.02027 0.00989 10.32299 R24 2.06673 0.00000 -0.00002 -0.00001 -0.00003 2.06670 R25 2.06331 0.00000 -0.00002 0.00003 0.00001 2.06332 R26 2.06495 0.00008 -0.00017 0.00012 -0.00006 2.06489 R27 8.90489 0.00015 -0.00508 0.02169 0.01659 8.92147 R28 2.91578 -0.00011 -0.00035 -0.00016 -0.00050 2.91528 R29 2.06637 0.00000 0.00004 0.00000 0.00004 2.06641 R30 2.69651 0.00016 -0.00020 0.00039 0.00019 2.69670 R31 2.88317 0.00005 0.00005 0.00030 0.00036 2.88352 R32 2.89680 -0.00003 -0.00012 -0.00023 -0.00036 2.89644 R33 2.07312 -0.00004 -0.00015 -0.00005 -0.00020 2.07292 R34 2.69664 0.00011 0.00055 0.00024 0.00079 2.69743 R35 2.67214 0.00027 0.00023 0.00022 0.00045 2.67259 R36 2.93960 0.00001 0.00012 0.00002 0.00014 2.93974 R37 2.08093 -0.00001 0.00003 -0.00002 0.00001 2.08093 R38 2.66857 0.00000 -0.00013 -0.00016 -0.00028 2.66829 R39 2.92221 -0.00011 0.00020 -0.00037 -0.00017 2.92204 R40 2.07762 -0.00003 -0.00005 -0.00005 -0.00010 2.07752 R41 2.67065 0.00016 0.00015 0.00022 0.00038 2.67103 R42 2.07133 0.00000 0.00003 0.00003 0.00006 2.07139 R43 5.51004 -0.00003 -0.00346 -0.00391 -0.00738 5.50266 R44 2.70785 0.00050 0.00028 0.00063 0.00091 2.70876 R45 1.85899 0.00009 0.00028 0.00005 0.00032 1.85932 R46 1.83308 0.00002 0.00002 0.00001 0.00003 1.83311 R47 2.50584 0.00007 0.00007 0.00006 0.00012 2.50597 R48 2.31159 -0.00019 -0.00007 -0.00010 -0.00017 2.31142 R49 2.73980 -0.00004 0.00014 -0.00006 0.00008 2.73988 R50 2.91546 -0.00006 0.00000 -0.00030 -0.00030 2.91516 R51 2.06877 0.00001 0.00000 -0.00001 -0.00001 2.06877 R52 2.70632 0.00000 -0.00041 -0.00014 -0.00055 2.70577 R53 2.90689 -0.00005 0.00005 -0.00014 -0.00009 2.90680 R54 2.93787 -0.00008 -0.00042 -0.00033 -0.00074 2.93712 R55 2.06742 -0.00003 -0.00017 -0.00005 -0.00022 2.06720 R56 2.73256 -0.00002 -0.00010 -0.00005 -0.00016 2.73240 R57 2.63237 0.00034 0.00033 0.00066 0.00099 2.63336 R58 2.89624 0.00001 0.00001 0.00011 0.00012 2.89636 R59 2.07796 0.00002 0.00009 0.00001 0.00010 2.07805 R60 2.66383 -0.00021 0.00002 -0.00021 -0.00019 2.66363 R61 2.94577 -0.00008 0.00011 -0.00007 0.00004 2.94581 R62 2.06472 -0.00006 -0.00010 -0.00005 -0.00015 2.06457 R63 2.70176 0.00011 0.00025 0.00017 0.00042 2.70218 R64 2.05102 -0.00002 -0.00009 0.00008 0.00000 2.05101 R65 2.71177 0.00008 0.00008 0.00009 0.00017 2.71193 R66 1.85287 0.00004 0.00003 0.00002 0.00005 1.85292 R67 1.83690 0.00004 0.00009 0.00001 0.00010 1.83700 R68 2.50011 -0.00016 0.00012 0.00024 0.00036 2.50047 R69 2.31574 0.00056 0.00005 0.00013 0.00018 2.31592 R70 2.73773 0.00016 0.00016 0.00018 0.00034 2.73807 R71 2.05965 0.00000 0.00002 0.00001 0.00003 2.05967 R72 2.05599 0.00005 0.00012 0.00009 0.00021 2.05620 R73 2.06218 -0.00012 -0.00018 -0.00016 -0.00033 2.06185 R74 2.90953 0.00002 0.00007 -0.00014 -0.00006 2.90947 R75 2.06986 -0.00001 0.00007 -0.00003 0.00004 2.06990 R76 2.69098 0.00022 -0.00059 0.00051 -0.00008 2.69090 R77 2.89097 0.00003 0.00036 0.00032 0.00068 2.89165 R78 2.90817 -0.00014 -0.00003 -0.00019 -0.00022 2.90795 R79 2.06894 -0.00002 -0.00006 0.00000 -0.00006 2.06888 R80 2.67930 0.00014 -0.00044 0.00011 -0.00033 2.67897 R81 2.67077 0.00007 0.00034 0.00011 0.00045 2.67122 R82 2.91626 0.00007 0.00016 0.00017 0.00032 2.91658 R83 2.06910 -0.00003 0.00003 0.00000 0.00003 2.06914 R84 2.66404 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-0.00482 -0.01171 -1.00143 D302 -3.03970 -0.00003 -0.00725 -0.00498 -0.01223 -3.05192 D303 3.12240 -0.00005 0.00026 0.00065 0.00091 3.12331 D304 0.00280 0.00004 -0.00060 0.00024 -0.00035 0.00245 D305 1.05756 -0.00001 -0.00111 -0.00117 -0.00228 1.05529 D306 -3.13835 -0.00001 -0.00100 -0.00116 -0.00215 -3.14050 D307 -1.04962 -0.00002 -0.00111 -0.00120 -0.00231 -1.05193 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.084995 0.001800 NO RMS Displacement 0.011579 0.001200 NO Predicted change in Energy=-1.194458D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:34:32 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156527 0.887715 1.477485 2 6 0 -5.308352 -0.127164 -0.495709 3 6 0 -5.998730 0.984539 -1.294827 4 6 0 -7.374416 1.240397 -0.667483 5 6 0 -7.256826 1.306939 0.833321 6 1 0 -6.161872 0.649835 -2.326901 7 1 0 -7.751361 2.200437 -1.048977 8 1 0 -8.084946 1.712380 1.403644 9 1 0 -5.895959 -1.049401 -0.487040 10 8 0 -5.085418 0.314167 0.844549 11 8 0 -3.990438 -0.341731 -0.939078 12 8 0 -5.223697 2.181087 -1.252299 13 1 0 -4.597146 2.159743 -1.996550 14 8 0 -8.192151 0.158862 -1.121542 15 1 0 -9.005005 0.137564 -0.592158 16 6 0 -5.941409 0.877434 2.971449 17 8 0 -6.559878 1.806308 3.731155 18 8 0 -5.273209 0.014862 3.487358 19 6 0 -6.842618 3.145906 3.291367 20 1 0 -7.912384 3.259111 3.094254 21 1 0 -6.560857 3.799884 4.119068 22 1 0 -6.273730 3.411277 2.396985 23 6 0 -2.385345 -0.713647 -2.583298 24 6 0 -1.416905 -1.385573 -0.459824 25 6 0 -1.901588 -2.771621 -0.899395 26 6 0 -3.363681 -2.686203 -1.423812 27 6 0 -3.685378 -1.276989 -1.972986 28 1 0 -1.951523 -1.438003 -3.278164 29 1 0 -1.894782 -3.417231 -0.007349 30 1 0 -3.426420 -3.391553 -2.264750 31 1 0 -4.493672 -1.329282 -2.711521 32 1 0 -2.045350 -1.045324 0.372380 33 8 0 -1.483508 -0.426788 -1.515203 34 8 0 -0.098177 -1.445714 0.047628 35 8 0 -1.093155 -3.293709 -1.932642 36 1 0 -0.184092 -3.424871 -1.579829 37 8 0 -4.330522 -2.958673 -0.429422 38 1 0 -4.297493 -3.902901 -0.209593 39 6 0 -2.657351 0.601000 -3.308607 40 8 0 -2.812800 0.394087 -4.609208 41 8 0 -2.773371 1.689121 -2.762134 42 6 0 1.795632 -0.074624 0.466013 43 6 0 3.770281 -1.403945 0.263687 44 6 0 3.349018 -1.523270 -1.227628 45 6 0 1.862616 -1.874840 -1.354659 46 6 0 0.991231 -0.805262 -0.628899 47 1 0 2.388828 0.718520 -0.000363 48 1 0 3.944909 -2.332230 -1.674557 49 1 0 1.611035 -1.888299 -2.417737 50 1 0 0.625481 -0.072934 -1.341576 51 1 0 4.085289 -2.368465 0.672497 52 8 0 2.667672 -1.008936 1.111580 53 8 0 4.793947 -0.460661 0.328507 54 8 0 3.521773 -0.308772 -1.921844 55 1 0 4.470305 -0.067637 -1.862119 56 8 0 1.590816 -3.195298 -0.877979 57 1 0 1.428808 -3.133616 0.078540 58 6 0 0.774279 0.631372 1.374033 59 8 0 0.614615 0.436410 2.673007 60 8 0 0.039202 1.440587 0.820171 61 6 0 1.295504 -0.530419 3.510271 62 1 0 0.677520 -0.590140 4.406083 63 1 0 1.355276 -1.501199 3.022461 64 1 0 2.288502 -0.165327 3.776972 65 6 0 7.145883 -0.034892 0.346330 66 6 0 6.878924 1.967383 1.602257 67 6 0 5.720543 1.389924 2.434521 68 6 0 5.826861 -0.148127 2.506224 69 6 0 5.984153 -0.722940 1.086207 70 1 0 8.079962 -0.292431 0.857160 71 1 0 4.787905 1.650003 1.923212 72 1 0 6.712143 -0.415794 3.093352 73 1 0 6.160462 -1.805984 1.141360 74 1 0 6.714517 3.031641 1.404986 75 8 0 6.965316 1.377253 0.316170 76 8 0 8.048563 1.764053 2.369535 77 1 0 8.766467 2.297204 1.992320 78 8 0 5.661927 2.002772 3.702627 79 1 0 6.557691 1.949343 4.078204 80 8 0 4.727869 -0.751444 3.160293 81 1 0 3.941466 -0.594027 2.607769 82 6 0 7.243067 -0.493517 -1.110283 83 8 0 8.333045 -1.248356 -1.290596 84 8 0 6.442311 -0.239018 -1.988298 85 6 0 8.531977 -1.768323 -2.623771 86 1 0 8.628053 -0.946003 -3.335949 87 1 0 9.452868 -2.347522 -2.572180 88 1 0 7.689829 -2.401370 -2.913168 89 6 0 -3.133567 1.546002 -5.429183 90 1 0 -3.163331 1.168420 -6.449505 91 1 0 -4.104623 1.954368 -5.139711 92 1 0 -2.361264 2.308848 -5.315755 93 19 0 -2.490871 1.786568 0.086461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938240 0.0244901 0.0219988 Leave Link 202 at Thu Oct 23 10:34:32 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8800.9311867535 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:34:32 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 790 793 799 801 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:34:35 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:34:35 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.000042 0.000140 -0.001956 Rot= 1.000000 0.000046 0.000003 0.000100 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85490232064 Leave Link 401 at Thu Oct 23 10:34:53 2014, MaxMem= 1048576000 cpu: 142.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07471627627 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07471627627 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 3.49D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.889 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=3.14D-03 OVMax= 2.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 E= -3496.07535558150 Delta-E= -0.000639305232 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07535558150 IErMin= 2 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 3.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-01 0.106D+01 Coeff: -0.646D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=4.05D-04 DE=-6.39D-04 OVMax= 6.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 1.00D+00 1.08D+00 E= -3496.07535993984 Delta-E= -0.000004358339 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07535993984 IErMin= 3 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.575D+00 0.468D+00 Coeff: -0.437D-01 0.575D+00 0.468D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.91D-04 DE=-4.36D-06 OVMax= 3.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.09D+00 5.55D-01 E= -3496.07536368265 Delta-E= -0.000003742814 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07536368265 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.184D+00 0.282D+00 0.549D+00 Coeff: -0.155D-01 0.184D+00 0.282D+00 0.549D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.45D-04 DE=-3.74D-06 OVMax= 1.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.59D-07 CP: 1.00D+00 1.09D+00 6.08D-01 6.79D-01 E= -3496.07536415346 Delta-E= -0.000000470802 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07536415346 IErMin= 5 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.605D-01 0.136D+00 0.361D+00 0.448D+00 Coeff: -0.557D-02 0.605D-01 0.136D+00 0.361D+00 0.448D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=5.96D-05 DE=-4.71D-07 OVMax= 7.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.09D+00 6.26D-01 7.43D-01 5.98D-01 E= -3496.07536425611 Delta-E= -0.000000102651 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07536425611 IErMin= 6 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03-0.137D-02 0.222D-01 0.937D-01 0.223D+00 0.662D+00 Coeff: -0.204D-03-0.137D-02 0.222D-01 0.937D-01 0.223D+00 0.662D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.25D-05 DE=-1.03D-07 OVMax= 1.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.14D-08 CP: 1.00D+00 1.09D+00 6.32D-01 7.59D-01 6.55D-01 CP: 7.01D-01 E= -3496.07536426153 Delta-E= -0.000000005426 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07536426153 IErMin= 7 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 7.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.744D-02-0.135D-02 0.172D-01 0.813D-01 0.379D+00 Coeff-Com: 0.530D+00 Coeff: 0.463D-03-0.744D-02-0.135D-02 0.172D-01 0.813D-01 0.379D+00 Coeff: 0.530D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=4.60D-06 DE=-5.43D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.09D+00 6.32D-01 7.62D-01 6.66D-01 CP: 7.81D-01 6.47D-01 E= -3496.07536426243 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07536426243 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.405D-02-0.299D-02 0.299D-03 0.232D-01 0.150D+00 Coeff-Com: 0.303D+00 0.530D+00 Coeff: 0.274D-03-0.405D-02-0.299D-02 0.299D-03 0.232D-01 0.150D+00 Coeff: 0.303D+00 0.530D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.89D-06 DE=-8.97D-10 OVMax= 3.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.09D+00 6.32D-01 7.63D-01 6.70D-01 CP: 7.91D-01 6.93D-01 7.55D-01 E= -3496.07536426279 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07536426279 IErMin= 9 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-04-0.106D-02-0.161D-02-0.325D-02-0.181D-02 0.183D-01 Coeff-Com: 0.869D-01 0.348D+00 0.554D+00 Coeff: 0.814D-04-0.106D-02-0.161D-02-0.325D-02-0.181D-02 0.183D-01 Coeff: 0.869D-01 0.348D+00 0.554D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=7.64D-07 DE=-3.64D-10 OVMax= 1.20D-06 SCF Done: E(RB3LYP) = -3496.07536426 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0075 KE= 3.470086197300D+03 PE=-2.577417412887D+04 EE= 1.000708138056D+04 Leave Link 502 at Thu Oct 23 10:38:39 2014, MaxMem= 1048576000 cpu: 1796.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:38:39 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:38:39 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 10:39:52 2014, MaxMem= 1048576000 cpu: 578.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78468027D+00 6.45734759D-01-2.36054673D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224339 0.000016006 0.000083905 2 6 -0.000151987 -0.000089588 0.000040518 3 6 -0.000035231 -0.000032499 -0.000064932 4 6 0.000062603 0.000153798 0.000087911 5 6 -0.000066796 -0.000041372 -0.000025467 6 1 -0.000007692 -0.000007845 0.000022905 7 1 -0.000025540 -0.000013896 0.000033442 8 1 0.000017322 0.000021741 -0.000030344 9 1 0.000014914 0.000017824 -0.000006004 10 8 -0.000007939 -0.000051409 0.000030591 11 8 0.000145909 0.000358145 -0.000014762 12 8 0.000007955 0.000031872 -0.000009647 13 1 0.000033576 0.000021255 0.000092823 14 8 0.000007810 -0.000161634 -0.000019968 15 1 -0.000048953 0.000019791 -0.000023739 16 6 -0.000269676 0.000231422 -0.000109612 17 8 0.000033343 0.000152106 -0.000064070 18 8 0.000049346 -0.000142780 0.000028251 19 6 0.000023464 -0.000245110 0.000190099 20 1 -0.000007179 0.000015016 0.000031127 21 1 0.000003934 0.000023356 -0.000008372 22 1 -0.000118749 0.000016622 -0.000059730 23 6 -0.000183837 -0.000130893 -0.000123198 24 6 -0.000003215 -0.000239581 -0.000234120 25 6 -0.000054817 0.000006381 0.000019267 26 6 0.000005833 0.000023760 -0.000104164 27 6 0.000022989 -0.000137838 0.000046132 28 1 0.000004150 0.000032847 0.000015324 29 1 0.000037248 0.000023699 0.000010348 30 1 -0.000010992 -0.000000449 0.000016375 31 1 -0.000001703 0.000018537 0.000003691 32 1 0.000003500 0.000002529 0.000020396 33 8 0.000053303 0.000266960 0.000367197 34 8 -0.000183291 -0.000049002 0.000150800 35 8 -0.000014984 0.000023324 -0.000054674 36 1 -0.000009644 -0.000015863 -0.000012575 37 8 -0.000024742 -0.000022788 0.000053702 38 1 -0.000003300 -0.000016357 -0.000004444 39 6 -0.000013226 0.000089561 0.000028928 40 8 0.000019567 0.000037791 -0.000042947 41 8 0.000019704 -0.000065399 -0.000067117 42 6 -0.000246777 -0.000054976 -0.000224501 43 6 -0.000125956 -0.000048034 -0.000072044 44 6 0.000067779 0.000076590 -0.000036537 45 6 -0.000092160 0.000019121 0.000012168 46 6 0.000444671 0.000145662 -0.000049635 47 1 0.000044519 0.000003706 0.000001777 48 1 -0.000016811 -0.000030514 0.000002151 49 1 0.000012918 -0.000005719 0.000019811 50 1 -0.000026944 -0.000034970 0.000016149 51 1 0.000012630 -0.000003873 -0.000001043 52 8 0.000033572 0.000048543 0.000097682 53 8 0.000172360 -0.000051701 0.000045424 54 8 -0.000122303 -0.000026831 0.000043774 55 1 0.000067217 0.000028607 -0.000002996 56 8 0.000135299 -0.000064117 0.000042455 57 1 -0.000019040 -0.000002297 -0.000015101 58 6 0.000335595 -0.000310043 0.000486627 59 8 -0.000034812 0.000113171 -0.000305442 60 8 -0.000144973 0.000225262 -0.000180018 61 6 0.000088010 -0.000082722 0.000088659 62 1 -0.000020315 0.000016293 -0.000011965 63 1 -0.000043701 0.000009004 0.000007703 64 1 -0.000023003 0.000024121 -0.000011366 65 6 -0.000029815 -0.000723037 0.000128707 66 6 0.000026046 0.000029872 0.000271411 67 6 0.000045005 0.000117435 0.000024406 68 6 0.000050328 -0.000009873 -0.000007099 69 6 0.000046052 0.000144679 -0.000137102 70 1 -0.000015538 0.000056070 0.000011257 71 1 -0.000010663 -0.000049036 0.000018106 72 1 -0.000013333 -0.000035688 -0.000040150 73 1 -0.000054715 -0.000022315 0.000081680 74 1 0.000019514 -0.000002620 -0.000019230 75 8 -0.000141041 0.000276421 -0.000272979 76 8 -0.000064894 0.000021624 0.000006467 77 1 0.000016656 -0.000017413 -0.000031940 78 8 0.000027989 0.000006846 -0.000091284 79 1 -0.000032264 -0.000037862 0.000031116 80 8 -0.000025030 0.000079155 0.000081098 81 1 0.000004835 -0.000064391 -0.000085414 82 6 0.000114735 0.000416385 -0.000124142 83 8 -0.000039914 -0.000069731 0.000033204 84 8 -0.000001199 -0.000150018 0.000046968 85 6 0.000010005 0.000049649 0.000004396 86 1 -0.000006058 -0.000006422 -0.000007063 87 1 0.000001000 -0.000000269 -0.000007281 88 1 -0.000000871 -0.000011363 0.000002949 89 6 0.000034306 -0.000054081 0.000038482 90 1 -0.000005175 0.000009072 -0.000003042 91 1 -0.000009528 0.000006917 0.000003807 92 1 -0.000011210 0.000012816 0.000000126 93 19 0.000019686 -0.000107141 -0.000205033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723037 RMS 0.000112587 Leave Link 716 at Thu Oct 23 10:39:52 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 0.000465868 RMS 0.000061902 Search for a local minimum. Step number 47 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61902D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 DE= -1.70D-05 DEPred=-1.19D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 4.3261D+00 2.1212D-01 Trust test= 1.42D+00 RLast= 7.07D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 ITU= 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 ITU= 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00124 0.00283 0.00336 0.00355 Eigenvalues --- 0.00452 0.00518 0.00572 0.00655 0.00711 Eigenvalues --- 0.00755 0.00803 0.00960 0.01028 0.01155 Eigenvalues --- 0.01205 0.01249 0.01317 0.01385 0.01465 Eigenvalues --- 0.01505 0.01507 0.01530 0.01559 0.01572 Eigenvalues --- 0.01600 0.01614 0.01675 0.01686 0.01703 Eigenvalues --- 0.01746 0.01763 0.01876 0.02003 0.02202 Eigenvalues --- 0.02219 0.02254 0.02310 0.02337 0.02549 Eigenvalues --- 0.02784 0.02932 0.02979 0.03128 0.03248 Eigenvalues --- 0.03392 0.03585 0.03635 0.03764 0.03952 Eigenvalues --- 0.04123 0.04136 0.04339 0.04390 0.04444 Eigenvalues --- 0.04579 0.04668 0.04681 0.04741 0.04800 Eigenvalues --- 0.04826 0.04850 0.04907 0.04927 0.05049 Eigenvalues --- 0.05094 0.05193 0.05238 0.05310 0.05448 Eigenvalues --- 0.05501 0.05578 0.05598 0.05648 0.05718 Eigenvalues --- 0.05802 0.05943 0.05979 0.06164 0.06226 Eigenvalues --- 0.06268 0.06440 0.06540 0.06635 0.06679 Eigenvalues --- 0.06805 0.06889 0.06968 0.07046 0.07091 Eigenvalues --- 0.07111 0.07247 0.07316 0.07369 0.07466 Eigenvalues --- 0.07531 0.07608 0.07829 0.07957 0.07979 Eigenvalues --- 0.08082 0.08182 0.08588 0.08718 0.08882 Eigenvalues --- 0.09189 0.09681 0.09897 0.10267 0.10358 Eigenvalues --- 0.10370 0.10485 0.10789 0.10802 0.10909 Eigenvalues --- 0.11087 0.11301 0.11604 0.12143 0.12565 Eigenvalues --- 0.12771 0.13139 0.13609 0.13921 0.14606 Eigenvalues --- 0.14878 0.15000 0.15469 0.15567 0.15856 Eigenvalues --- 0.15960 0.15974 0.15995 0.16000 0.16002 Eigenvalues --- 0.16007 0.16008 0.16026 0.16032 0.16038 Eigenvalues --- 0.16057 0.16066 0.16135 0.16288 0.16440 Eigenvalues --- 0.16876 0.17032 0.17173 0.17376 0.17518 Eigenvalues --- 0.17830 0.17838 0.18222 0.18558 0.19167 Eigenvalues --- 0.19402 0.19751 0.20048 0.20324 0.20905 Eigenvalues --- 0.21164 0.21910 0.22030 0.23164 0.23958 Eigenvalues --- 0.24518 0.24722 0.24929 0.25014 0.25057 Eigenvalues --- 0.25192 0.25378 0.25687 0.25879 0.25899 Eigenvalues --- 0.26164 0.26405 0.26634 0.26737 0.26889 Eigenvalues --- 0.26983 0.27160 0.27488 0.27663 0.28120 Eigenvalues --- 0.28785 0.28840 0.29178 0.29541 0.30219 Eigenvalues --- 0.31379 0.31415 0.31457 0.31488 0.31542 Eigenvalues --- 0.31592 0.31624 0.31670 0.31753 0.31804 Eigenvalues --- 0.31814 0.31901 0.31934 0.31949 0.31967 Eigenvalues --- 0.32028 0.32038 0.32104 0.32335 0.32962 Eigenvalues --- 0.33706 0.33862 0.33993 0.34053 0.34107 Eigenvalues --- 0.34165 0.34205 0.34225 0.34230 0.34241 Eigenvalues --- 0.34274 0.34382 0.34463 0.34815 0.35013 Eigenvalues --- 0.35205 0.38458 0.39027 0.39991 0.40064 Eigenvalues --- 0.40214 0.40752 0.41068 0.41583 0.41912 Eigenvalues --- 0.42265 0.42705 0.42821 0.43088 0.43328 Eigenvalues --- 0.43666 0.44060 0.44467 0.44490 0.45010 Eigenvalues --- 0.45271 0.45487 0.45603 0.45782 0.46165 Eigenvalues --- 0.48612 0.49458 0.51972 0.53263 0.54097 Eigenvalues --- 0.54766 0.55355 0.55794 0.56451 0.56848 Eigenvalues --- 0.57398 0.57623 0.57728 0.57935 0.58088 Eigenvalues --- 0.58169 0.72692 0.80988 0.91943 0.95203 Eigenvalues --- 0.96355 0.97082 1.01315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.55404016D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.82D-05 SmlDif= 1.00D-05 RMS Error= 0.1933375185D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.58205 -0.26178 -0.54289 0.07829 0.14433 Iteration 1 RMS(Cart)= 0.01274749 RMS(Int)= 0.00004047 Iteration 2 RMS(Cart)= 0.00008593 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 ITry= 1 IFail=0 DXMaxC= 8.64D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53629 0.00006 -0.00003 0.00016 0.00013 2.53642 R2 2.58888 -0.00003 -0.00010 0.00000 -0.00010 2.58878 R3 2.85236 -0.00011 -0.00030 -0.00002 -0.00031 2.85206 R4 2.89757 -0.00003 -0.00029 -0.00004 -0.00033 2.89724 R5 2.06653 -0.00002 -0.00007 -0.00007 -0.00014 2.06640 R6 2.69958 -0.00002 -0.00011 0.00001 -0.00010 2.69948 R7 2.65875 0.00005 0.00013 0.00002 0.00016 2.65892 R8 2.89784 -0.00002 0.00001 -0.00011 -0.00010 2.89774 R9 2.07338 -0.00002 0.00006 -0.00003 0.00003 2.07341 R10 2.69524 0.00007 0.00025 0.00007 0.00031 2.69555 R11 2.84758 -0.00006 -0.00014 -0.00019 -0.00033 2.84725 R12 2.07810 -0.00002 -0.00012 0.00004 -0.00008 2.07802 R13 2.70210 0.00015 0.00015 0.00022 0.00037 2.70246 R14 2.04879 -0.00002 0.00004 -0.00008 -0.00004 2.04875 R15 5.81665 0.00003 -0.00035 0.00335 0.00299 5.81965 R16 2.69691 0.00007 0.00003 0.00015 0.00018 2.69709 R17 5.28789 -0.00016 -0.00358 -0.00139 -0.00497 5.28291 R18 1.83890 -0.00005 -0.00012 0.00003 -0.00009 1.83881 R19 1.83355 0.00003 -0.00008 0.00002 -0.00006 1.83350 R20 2.55111 -0.00011 -0.00032 0.00010 -0.00022 2.55089 R21 2.28077 0.00014 -0.00005 0.00010 0.00005 2.28082 R22 2.71745 -0.00022 -0.00006 -0.00016 -0.00021 2.71724 R23 10.32299 0.00008 -0.00129 0.01868 0.01739 10.34038 R24 2.06670 0.00000 -0.00002 0.00001 -0.00001 2.06668 R25 2.06332 0.00001 0.00000 0.00005 0.00005 2.06337 R26 2.06489 0.00008 0.00003 -0.00011 -0.00008 2.06481 R27 8.92147 0.00012 0.00533 0.01999 0.02531 8.94679 R28 2.91528 -0.00002 -0.00052 -0.00004 -0.00055 2.91472 R29 2.06641 -0.00003 0.00003 -0.00007 -0.00003 2.06638 R30 2.69670 0.00021 0.00031 0.00014 0.00045 2.69715 R31 2.88352 0.00004 0.00041 -0.00003 0.00038 2.88390 R32 2.89644 0.00001 -0.00039 0.00006 -0.00033 2.89611 R33 2.07292 0.00001 -0.00019 0.00008 -0.00011 2.07280 R34 2.69743 0.00003 0.00072 0.00012 0.00084 2.69828 R35 2.67259 0.00025 0.00059 -0.00004 0.00055 2.67313 R36 2.93974 0.00001 0.00005 0.00009 0.00014 2.93988 R37 2.08093 0.00000 0.00001 -0.00001 0.00000 2.08094 R38 2.66829 0.00003 -0.00028 0.00016 -0.00012 2.66817 R39 2.92204 -0.00001 -0.00016 0.00023 0.00007 2.92210 R40 2.07752 -0.00001 -0.00009 -0.00001 -0.00010 2.07742 R41 2.67103 0.00006 0.00038 0.00005 0.00043 2.67146 R42 2.07139 0.00000 0.00007 0.00000 0.00007 2.07146 R43 5.50266 0.00007 -0.00525 -0.00344 -0.00870 5.49396 R44 2.70876 0.00037 0.00096 0.00040 0.00136 2.71012 R45 1.85932 -0.00001 0.00027 -0.00003 0.00023 1.85955 R46 1.83311 0.00002 0.00003 0.00001 0.00004 1.83315 R47 2.50597 0.00001 0.00017 -0.00009 0.00008 2.50605 R48 2.31142 -0.00009 -0.00020 0.00000 -0.00020 2.31122 R49 2.73988 -0.00005 0.00000 -0.00003 -0.00003 2.73985 R50 2.91516 -0.00007 -0.00047 -0.00014 -0.00061 2.91455 R51 2.06877 0.00003 -0.00001 0.00009 0.00008 2.06884 R52 2.70577 0.00002 -0.00040 -0.00003 -0.00043 2.70534 R53 2.90680 -0.00006 -0.00015 0.00007 -0.00008 2.90671 R54 2.93712 -0.00006 -0.00073 -0.00010 -0.00083 2.93629 R55 2.06720 0.00001 -0.00016 0.00001 -0.00014 2.06706 R56 2.73240 0.00001 -0.00018 0.00010 -0.00008 2.73232 R57 2.63336 0.00005 0.00083 -0.00019 0.00064 2.63400 R58 2.89636 -0.00002 0.00014 -0.00005 0.00009 2.89645 R59 2.07805 0.00001 0.00011 0.00000 0.00012 2.07817 R60 2.66363 -0.00003 -0.00012 0.00009 -0.00004 2.66360 R61 2.94581 0.00006 0.00043 -0.00027 0.00016 2.94597 R62 2.06457 -0.00002 -0.00016 0.00000 -0.00015 2.06442 R63 2.70218 0.00005 0.00031 0.00013 0.00044 2.70262 R64 2.05101 -0.00003 -0.00007 0.00004 -0.00004 2.05098 R65 2.71193 -0.00010 0.00009 -0.00035 -0.00026 2.71167 R66 1.85292 0.00007 0.00004 0.00009 0.00013 1.85305 R67 1.83700 -0.00001 0.00008 -0.00003 0.00004 1.83705 R68 2.50047 -0.00023 0.00016 -0.00021 -0.00005 2.50042 R69 2.31592 0.00032 0.00029 0.00002 0.00031 2.31623 R70 2.73807 0.00006 0.00036 0.00005 0.00041 2.73848 R71 2.05967 0.00000 0.00002 0.00000 0.00002 2.05970 R72 2.05620 -0.00002 0.00022 -0.00004 0.00018 2.05638 R73 2.06185 -0.00002 -0.00036 0.00006 -0.00030 2.06155 R74 2.90947 -0.00008 -0.00038 -0.00018 -0.00056 2.90891 R75 2.06990 -0.00002 0.00006 -0.00008 -0.00002 2.06988 R76 2.69090 0.00033 -0.00004 0.00075 0.00071 2.69161 R77 2.89165 -0.00003 0.00047 0.00011 0.00058 2.89223 R78 2.90795 -0.00009 -0.00025 -0.00015 -0.00041 2.90754 R79 2.06888 0.00000 -0.00007 0.00004 -0.00003 2.06884 R80 2.67897 0.00018 -0.00011 0.00013 0.00001 2.67899 R81 2.67122 -0.00006 0.00041 -0.00015 0.00026 2.67147 R82 2.91658 0.00004 0.00032 0.00002 0.00034 2.91692 R83 2.06914 -0.00001 0.00007 -0.00005 0.00002 2.06915 R84 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1.14290 D301 -1.00143 0.00004 -0.00553 -0.00014 -0.00567 -1.00709 D302 -3.05192 0.00007 -0.00603 -0.00004 -0.00607 -3.05800 D303 3.12331 -0.00002 0.00134 0.00028 0.00162 3.12494 D304 0.00245 0.00005 -0.00034 0.00081 0.00047 0.00292 D305 1.05529 -0.00001 -0.00130 -0.00159 -0.00289 1.05240 D306 -3.14050 -0.00001 -0.00121 -0.00153 -0.00273 3.13995 D307 -1.05193 -0.00002 -0.00136 -0.00161 -0.00298 -1.05490 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.086354 0.001800 NO RMS Displacement 0.012750 0.001200 NO Predicted change in Energy=-1.097677D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:39:52 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156805 0.884184 1.481764 2 6 0 -5.310642 -0.126317 -0.494514 3 6 0 -6.004931 0.984571 -1.291035 4 6 0 -7.379529 1.237646 -0.660315 5 6 0 -7.259028 1.302494 0.840158 6 1 0 -6.169964 0.650174 -2.322926 7 1 0 -7.758983 2.197291 -1.040190 8 1 0 -8.087080 1.705364 1.412357 9 1 0 -5.895875 -1.049983 -0.486422 10 8 0 -5.086000 0.313406 0.845932 11 8 0 -3.993083 -0.336449 -0.941324 12 8 0 -5.231838 2.182613 -1.249692 13 1 0 -4.604811 2.161122 -1.993476 14 8 0 -8.196740 0.155102 -1.113523 15 1 0 -9.002394 0.123920 -0.573777 16 6 0 -5.940613 0.870381 2.975380 17 8 0 -6.564298 1.792933 3.738314 18 8 0 -5.266980 0.010111 3.488118 19 6 0 -6.850661 3.134180 3.306335 20 1 0 -7.921669 3.246374 3.115531 21 1 0 -6.565425 3.785053 4.135325 22 1 0 -6.286974 3.404233 2.410114 23 6 0 -2.387380 -0.707978 -2.584113 24 6 0 -1.417848 -1.381228 -0.461447 25 6 0 -1.901721 -2.766892 -0.902508 26 6 0 -3.364375 -2.681522 -1.425585 27 6 0 -3.686928 -1.272349 -1.974462 28 1 0 -1.952473 -1.431567 -3.279074 29 1 0 -1.894347 -3.413197 -0.010968 30 1 0 -3.427760 -3.386903 -2.266380 31 1 0 -4.494761 -1.325078 -2.713523 32 1 0 -2.046246 -1.042716 0.371423 33 8 0 -1.486071 -0.420386 -1.515453 34 8 0 -0.098996 -1.438878 0.046777 35 8 0 -1.093906 -3.288294 -1.936498 36 1 0 -0.186177 -3.425379 -1.582166 37 8 0 -4.330195 -2.954858 -0.430117 38 1 0 -4.296170 -3.899151 -0.210627 39 6 0 -2.660079 0.606684 -3.309552 40 8 0 -2.808887 0.399984 -4.611007 41 8 0 -2.781229 1.694193 -2.763215 42 6 0 1.797645 -0.068258 0.452559 43 6 0 3.767058 -1.407935 0.265594 44 6 0 3.348583 -1.536621 -1.225270 45 6 0 1.861005 -1.882846 -1.353793 46 6 0 0.991804 -0.805957 -0.636089 47 1 0 2.394229 0.718392 -0.020540 48 1 0 3.941732 -2.351610 -1.664986 49 1 0 1.612342 -1.900789 -2.417409 50 1 0 0.626151 -0.078982 -1.354245 51 1 0 4.076191 -2.370530 0.683127 52 8 0 2.665252 -0.999432 1.108047 53 8 0 4.796028 -0.469536 0.324387 54 8 0 3.527930 -0.328103 -1.928155 55 1 0 4.476769 -0.088782 -1.864991 56 8 0 1.582971 -3.199968 -0.870824 57 1 0 1.414549 -3.132032 0.084185 58 6 0 0.778665 0.649870 1.353631 59 8 0 0.617677 0.467776 2.654282 60 8 0 0.046080 1.456184 0.791930 61 6 0 1.292321 -0.495960 3.500493 62 1 0 0.672946 -0.544444 4.396039 63 1 0 1.346430 -1.471221 3.020814 64 1 0 2.286964 -0.134542 3.765410 65 6 0 7.147699 -0.046994 0.350321 66 6 0 6.877933 1.959211 1.599933 67 6 0 5.716414 1.384700 2.429461 68 6 0 5.821422 -0.153412 2.505549 69 6 0 5.982675 -0.731816 1.087394 70 1 0 8.079831 -0.303316 0.865275 71 1 0 4.785707 1.643229 1.913845 72 1 0 6.704437 -0.420377 3.096344 73 1 0 6.157011 -1.815028 1.145582 74 1 0 6.715365 3.023124 1.399403 75 8 0 6.968032 1.365543 0.315722 76 8 0 8.044813 1.756656 2.371851 77 1 0 8.765109 2.286231 1.994064 78 8 0 5.652820 2.001043 3.695474 79 1 0 6.546463 1.946646 4.075908 80 8 0 4.719567 -0.753706 3.157481 81 1 0 3.934418 -0.592008 2.604490 82 6 0 7.252248 -0.507107 -1.105633 83 8 0 8.355605 -1.242807 -1.284792 84 8 0 6.447375 -0.268085 -1.984086 85 6 0 8.563846 -1.760196 -2.617543 86 1 0 8.642642 -0.937136 -3.330975 87 1 0 9.496255 -2.320694 -2.566061 88 1 0 7.734399 -2.410560 -2.905246 89 6 0 -3.128302 1.551670 -5.431804 90 1 0 -3.149985 1.175285 -6.452783 91 1 0 -4.102814 1.956061 -5.148326 92 1 0 -2.359685 2.317304 -5.312406 93 19 0 -2.494107 1.790302 0.081107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939237 0.0244697 0.0219814 Leave Link 202 at Thu Oct 23 10:39:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8800.4565332449 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:39:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 790 793 799 801 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:39:55 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:39:56 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= -0.000326 0.000026 -0.001968 Rot= 1.000000 0.000067 -0.000022 0.000117 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85479292541 Leave Link 401 at Thu Oct 23 10:40:13 2014, MaxMem= 1048576000 cpu: 142.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07445123269 DIIS: error= 4.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07445123269 IErMin= 1 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-04 BMatP= 4.98D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.889 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=4.16D-03 OVMax= 3.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 E= -3496.07536726870 Delta-E= -0.000916036010 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07536726870 IErMin= 2 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 4.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.107D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=4.32D-04 DE=-9.16D-04 OVMax= 7.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 1.08D+00 E= -3496.07537468532 Delta-E= -0.000007416624 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07537468532 IErMin= 3 ErrMin= 3.98D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 7.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.542D+00 0.499D+00 Coeff: -0.417D-01 0.542D+00 0.499D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.16D-04 DE=-7.42D-06 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 5.45D-01 E= -3496.07537882200 Delta-E= -0.000004136678 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07537882200 IErMin= 4 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-07 BMatP= 6.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.156D+00 0.290D+00 0.567D+00 Coeff: -0.133D-01 0.156D+00 0.290D+00 0.567D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.27D-04 DE=-4.14D-06 OVMax= 1.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.09D+00 6.22D-01 7.02D-01 E= -3496.07537938998 Delta-E= -0.000000567976 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07537938998 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.552D-01 0.144D+00 0.360D+00 0.446D+00 Coeff: -0.505D-02 0.552D-01 0.144D+00 0.360D+00 0.446D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=6.41D-05 DE=-5.68D-07 OVMax= 7.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.09D+00 6.33D-01 7.52D-01 5.94D-01 E= -3496.07537948547 Delta-E= -0.000000095486 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07537948547 IErMin= 6 ErrMin= 3.74D-06 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03-0.176D-02 0.242D-01 0.937D-01 0.258D+00 0.626D+00 Coeff: -0.155D-03-0.176D-02 0.242D-01 0.937D-01 0.258D+00 0.626D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.75D-05 DE=-9.55D-08 OVMax= 2.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.44D-08 CP: 1.00D+00 1.09D+00 6.39D-01 7.69D-01 6.61D-01 CP: 6.72D-01 E= -3496.07537949438 Delta-E= -0.000000008915 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07537949438 IErMin= 7 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.747D-02-0.128D-02 0.169D-01 0.104D+00 0.372D+00 Coeff-Com: 0.515D+00 Coeff: 0.462D-03-0.747D-02-0.128D-02 0.169D-01 0.104D+00 0.372D+00 Coeff: 0.515D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=5.55D-06 DE=-8.91D-09 OVMax= 8.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.09D+00 6.39D-01 7.72D-01 6.78D-01 CP: 7.47D-01 6.03D-01 E= -3496.07537949587 Delta-E= -0.000000001492 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07537949587 IErMin= 8 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.381D-02-0.313D-02-0.646D-03 0.286D-01 0.134D+00 Coeff-Com: 0.274D+00 0.571D+00 Coeff: 0.260D-03-0.381D-02-0.313D-02-0.646D-03 0.286D-01 0.134D+00 Coeff: 0.274D+00 0.571D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.47D-06 DE=-1.49D-09 OVMax= 3.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 6.39D-01 7.72D-01 6.82D-01 CP: 7.58D-01 6.67D-01 7.65D-01 E= -3496.07537949559 Delta-E= 0.000000000278 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07537949587 IErMin= 9 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-04-0.960D-03-0.172D-02-0.362D-02-0.167D-02 0.154D-01 Coeff-Com: 0.794D-01 0.371D+00 0.542D+00 Coeff: 0.747D-04-0.960D-03-0.172D-02-0.362D-02-0.167D-02 0.154D-01 Coeff: 0.794D-01 0.371D+00 0.542D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=8.29D-07 DE= 2.78D-10 OVMax= 1.39D-06 SCF Done: E(RB3LYP) = -3496.07537950 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0075 KE= 3.470085861292D+03 PE=-2.577323602652D+04 EE= 1.000661825249D+04 Leave Link 502 at Thu Oct 23 10:44:25 2014, MaxMem= 1048576000 cpu: 2002.3 (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 10:44:26 2014, MaxMem= 1048576000 cpu: 5.5 (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 10:44:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:45:47 2014, MaxMem= 1048576000 cpu: 644.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78243883D+00 6.44377054D-01-2.34119802D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064818 -0.000074298 0.000013499 2 6 -0.000101801 -0.000062991 -0.000066693 3 6 -0.000005363 0.000110652 -0.000066655 4 6 0.000046278 0.000087786 0.000044214 5 6 -0.000044231 -0.000014294 -0.000014044 6 1 0.000001422 0.000001181 0.000020789 7 1 -0.000052992 -0.000001738 0.000048628 8 1 0.000016418 0.000033668 0.000010122 9 1 0.000021762 -0.000011903 0.000030301 10 8 0.000000066 -0.000012338 0.000095699 11 8 0.000149724 0.000145677 0.000029820 12 8 -0.000073730 -0.000062645 0.000039825 13 1 0.000029565 0.000011708 0.000009499 14 8 0.000074226 -0.000146723 -0.000007439 15 1 -0.000080939 0.000058694 -0.000038153 16 6 -0.000079522 0.000315188 -0.000118910 17 8 -0.000000022 0.000109992 0.000093691 18 8 0.000016976 -0.000186576 0.000021702 19 6 0.000018794 -0.000252567 0.000106840 20 1 -0.000014396 0.000028816 0.000008064 21 1 -0.000001071 0.000019857 -0.000003464 22 1 -0.000108439 0.000028706 -0.000084180 23 6 -0.000059331 -0.000012333 -0.000142083 24 6 0.000207220 0.000010734 -0.000280855 25 6 -0.000138775 -0.000057095 0.000064683 26 6 -0.000051843 -0.000018008 0.000011415 27 6 -0.000090129 -0.000098674 0.000062724 28 1 -0.000001050 0.000020011 0.000030129 29 1 0.000043855 0.000022110 0.000002247 30 1 -0.000003179 0.000008333 -0.000020383 31 1 -0.000010458 0.000003613 0.000021511 32 1 -0.000046444 -0.000029596 0.000045106 33 8 -0.000001620 0.000044460 0.000415086 34 8 -0.000117640 0.000098861 0.000014388 35 8 0.000082134 0.000007555 -0.000039611 36 1 -0.000085626 0.000021804 -0.000040553 37 8 0.000061958 0.000021760 -0.000023896 38 1 -0.000012688 -0.000000354 -0.000006358 39 6 0.000058623 -0.000129484 -0.000135672 40 8 0.000023741 0.000095326 -0.000002909 41 8 0.000027244 0.000039625 -0.000001186 42 6 -0.000185512 0.000121649 -0.000100735 43 6 0.000084566 0.000152918 -0.000017158 44 6 -0.000026920 -0.000038052 -0.000169455 45 6 -0.000072795 -0.000051747 0.000088152 46 6 0.000160074 -0.000070984 0.000011923 47 1 0.000028937 -0.000033655 -0.000014888 48 1 0.000001444 0.000014654 0.000030561 49 1 0.000000177 -0.000017825 -0.000020626 50 1 0.000008483 -0.000001649 0.000015335 51 1 -0.000001717 -0.000037055 -0.000010644 52 8 0.000016833 -0.000059169 0.000050308 53 8 -0.000006070 -0.000152083 0.000135643 54 8 -0.000092108 0.000038588 0.000075100 55 1 0.000071316 -0.000066555 -0.000030065 56 8 0.000113902 0.000029433 0.000014267 57 1 -0.000014926 0.000005056 -0.000027499 58 6 0.000006762 -0.000153695 0.000189031 59 8 0.000065170 0.000006083 -0.000149439 60 8 0.000034750 0.000096897 -0.000051118 61 6 -0.000117096 -0.000105290 0.000030345 62 1 -0.000014432 0.000008221 -0.000006973 63 1 -0.000007718 0.000059688 0.000048685 64 1 0.000058416 0.000055287 -0.000018504 65 6 0.000055736 -0.000632530 0.000021839 66 6 0.000149368 -0.000019247 0.000321754 67 6 -0.000036414 -0.000016107 -0.000018853 68 6 0.000059381 0.000078803 0.000005257 69 6 0.000017920 0.000166294 -0.000243072 70 1 -0.000046392 0.000063834 0.000040481 71 1 0.000008336 0.000004377 0.000009525 72 1 0.000002428 -0.000048893 -0.000041360 73 1 -0.000028664 -0.000029849 0.000106061 74 1 0.000004897 0.000009457 -0.000028901 75 8 -0.000086552 0.000291109 -0.000253270 76 8 -0.000116724 0.000041354 -0.000083538 77 1 0.000000671 -0.000013015 -0.000003779 78 8 0.000024949 0.000026513 -0.000003415 79 1 -0.000027571 -0.000027484 0.000023333 80 8 0.000022900 0.000088131 0.000151872 81 1 -0.000040889 -0.000087445 -0.000084736 82 6 0.000263538 0.000217027 0.000139274 83 8 -0.000199740 0.000021520 -0.000023466 84 8 -0.000006066 -0.000070883 -0.000154778 85 6 0.000039873 0.000013870 -0.000008987 86 1 -0.000005484 0.000005677 0.000004038 87 1 -0.000003623 0.000001568 -0.000008647 88 1 0.000000353 -0.000012149 0.000005692 89 6 -0.000032191 -0.000028050 0.000006589 90 1 -0.000000499 -0.000005098 0.000008190 91 1 0.000004802 0.000006168 0.000008006 92 1 0.000002286 0.000004169 0.000008289 93 19 0.000098297 -0.000024335 -0.000122582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632530 RMS 0.000093622 Leave Link 716 at Thu Oct 23 10:45:47 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 0.000379794 RMS 0.000054196 Search for a local minimum. Step number 48 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54196D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 DE= -1.52D-05 DEPred=-1.10D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 4.3261D+00 2.3960D-01 Trust test= 1.39D+00 RLast= 7.99D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 ITU= 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 ITU= 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00071 0.00111 0.00273 0.00325 0.00350 Eigenvalues --- 0.00446 0.00519 0.00572 0.00640 0.00701 Eigenvalues --- 0.00761 0.00806 0.00966 0.01002 0.01148 Eigenvalues --- 0.01203 0.01240 0.01333 0.01357 0.01439 Eigenvalues --- 0.01478 0.01508 0.01523 0.01535 0.01571 Eigenvalues --- 0.01594 0.01617 0.01644 0.01677 0.01722 Eigenvalues --- 0.01740 0.01746 0.01896 0.02008 0.02203 Eigenvalues --- 0.02222 0.02256 0.02317 0.02350 0.02534 Eigenvalues --- 0.02752 0.02948 0.02965 0.03133 0.03242 Eigenvalues --- 0.03434 0.03573 0.03610 0.03791 0.03953 Eigenvalues --- 0.04107 0.04130 0.04335 0.04401 0.04450 Eigenvalues --- 0.04583 0.04663 0.04676 0.04732 0.04799 Eigenvalues --- 0.04822 0.04871 0.04883 0.04928 0.05026 Eigenvalues --- 0.05081 0.05205 0.05236 0.05335 0.05443 Eigenvalues --- 0.05508 0.05552 0.05585 0.05658 0.05716 Eigenvalues --- 0.05816 0.05931 0.05975 0.06176 0.06227 Eigenvalues --- 0.06317 0.06423 0.06533 0.06650 0.06677 Eigenvalues --- 0.06830 0.06906 0.06987 0.07029 0.07103 Eigenvalues --- 0.07112 0.07245 0.07289 0.07362 0.07465 Eigenvalues --- 0.07555 0.07630 0.07800 0.07942 0.08010 Eigenvalues --- 0.08097 0.08186 0.08608 0.08729 0.08882 Eigenvalues --- 0.09185 0.09636 0.09901 0.10286 0.10358 Eigenvalues --- 0.10372 0.10463 0.10788 0.10802 0.10905 Eigenvalues --- 0.11094 0.11293 0.11609 0.12146 0.12567 Eigenvalues --- 0.12754 0.13126 0.13606 0.13827 0.14613 Eigenvalues --- 0.14824 0.14990 0.15398 0.15536 0.15857 Eigenvalues --- 0.15969 0.15976 0.15994 0.15999 0.16002 Eigenvalues --- 0.16007 0.16010 0.16028 0.16030 0.16034 Eigenvalues --- 0.16055 0.16060 0.16154 0.16336 0.16416 Eigenvalues --- 0.16793 0.17091 0.17141 0.17368 0.17512 Eigenvalues --- 0.17826 0.17887 0.18179 0.18590 0.19160 Eigenvalues --- 0.19409 0.19867 0.20092 0.20397 0.20887 Eigenvalues --- 0.21073 0.21927 0.22067 0.23199 0.23801 Eigenvalues --- 0.24511 0.24772 0.24966 0.25054 0.25076 Eigenvalues --- 0.25202 0.25375 0.25744 0.25850 0.25924 Eigenvalues --- 0.26124 0.26482 0.26715 0.26751 0.26857 Eigenvalues --- 0.27006 0.27196 0.27565 0.27619 0.28025 Eigenvalues --- 0.28796 0.28885 0.29235 0.29509 0.30111 Eigenvalues --- 0.31383 0.31414 0.31452 0.31489 0.31545 Eigenvalues --- 0.31622 0.31632 0.31669 0.31753 0.31803 Eigenvalues --- 0.31820 0.31903 0.31934 0.31949 0.31964 Eigenvalues --- 0.32027 0.32040 0.32104 0.32329 0.33024 Eigenvalues --- 0.33705 0.33875 0.34009 0.34106 0.34165 Eigenvalues --- 0.34202 0.34206 0.34225 0.34234 0.34247 Eigenvalues --- 0.34282 0.34382 0.34463 0.34800 0.35113 Eigenvalues --- 0.35550 0.38443 0.39143 0.39438 0.40136 Eigenvalues --- 0.40202 0.40768 0.41152 0.41589 0.41830 Eigenvalues --- 0.42116 0.42697 0.42763 0.43108 0.43315 Eigenvalues --- 0.43782 0.44096 0.44451 0.44620 0.45107 Eigenvalues --- 0.45215 0.45515 0.45609 0.46168 0.46547 Eigenvalues --- 0.48615 0.49431 0.51863 0.53370 0.54081 Eigenvalues --- 0.54826 0.55350 0.55881 0.56424 0.56840 Eigenvalues --- 0.57334 0.57581 0.57739 0.57939 0.58088 Eigenvalues --- 0.58175 0.73674 0.81520 0.89623 0.95240 Eigenvalues --- 0.96741 0.97348 1.01343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.41920388D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.86D-05 SmlDif= 1.00D-05 RMS Error= 0.1589873697D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38037 0.02835 -0.55614 -0.02040 0.16782 Iteration 1 RMS(Cart)= 0.01246544 RMS(Int)= 0.00002586 Iteration 2 RMS(Cart)= 0.00006348 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ITry= 1 IFail=0 DXMaxC= 7.52D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53642 0.00003 0.00009 -0.00001 0.00008 2.53650 R2 2.58878 -0.00002 0.00004 -0.00003 0.00002 2.58880 R3 2.85206 -0.00007 -0.00029 -0.00001 -0.00029 2.85176 R4 2.89724 0.00006 -0.00018 0.00010 -0.00008 2.89716 R5 2.06640 0.00000 -0.00007 -0.00002 -0.00010 2.06630 R6 2.69948 0.00003 -0.00001 0.00004 0.00003 2.69951 R7 2.65892 0.00006 0.00022 0.00016 0.00039 2.65930 R8 2.89774 0.00000 -0.00007 0.00009 0.00002 2.89776 R9 2.07341 -0.00002 0.00001 -0.00001 0.00000 2.07341 R10 2.69555 -0.00007 0.00021 -0.00007 0.00014 2.69569 R11 2.84725 -0.00002 -0.00019 -0.00007 -0.00026 2.84699 R12 2.07802 0.00000 -0.00007 0.00001 -0.00007 2.07795 R13 2.70246 0.00009 0.00027 0.00014 0.00041 2.70288 R14 2.04875 0.00000 -0.00001 0.00004 0.00003 2.04878 R15 5.81965 0.00005 -0.00136 0.00410 0.00274 5.82238 R16 2.69709 0.00002 0.00012 0.00009 0.00022 2.69731 R17 5.28291 -0.00008 -0.00542 0.00020 -0.00523 5.27769 R18 1.83881 0.00001 -0.00008 0.00003 -0.00005 1.83876 R19 1.83350 0.00004 -0.00003 0.00001 -0.00001 1.83348 R20 2.55089 -0.00005 -0.00016 0.00005 -0.00011 2.55078 R21 2.28082 0.00015 0.00007 0.00007 0.00014 2.28096 R22 2.71724 -0.00016 -0.00029 -0.00003 -0.00032 2.71692 R23 10.34038 0.00009 0.00532 0.00696 0.01227 10.35265 R24 2.06668 0.00002 0.00000 0.00005 0.00005 2.06673 R25 2.06337 0.00001 0.00002 0.00003 0.00005 2.06342 R26 2.06481 0.00008 0.00003 0.00001 0.00003 2.06484 R27 8.94679 0.00008 0.01030 0.00996 0.02025 8.96704 R28 2.91472 0.00009 -0.00038 0.00023 -0.00014 2.91458 R29 2.06638 -0.00003 -0.00002 -0.00002 -0.00003 2.06634 R30 2.69715 0.00016 0.00053 0.00009 0.00062 2.69777 R31 2.88390 0.00002 0.00032 0.00000 0.00032 2.88422 R32 2.89611 0.00006 -0.00029 0.00018 -0.00011 2.89601 R33 2.07280 0.00005 -0.00008 0.00014 0.00006 2.07286 R34 2.69828 -0.00015 0.00040 -0.00012 0.00028 2.69856 R35 2.67313 0.00004 0.00040 -0.00013 0.00027 2.67341 R36 2.93988 -0.00001 0.00002 0.00000 0.00002 2.93990 R37 2.08094 -0.00001 -0.00001 -0.00001 -0.00003 2.08091 R38 2.66817 0.00005 -0.00004 0.00005 0.00001 2.66818 R39 2.92210 -0.00004 -0.00020 0.00015 -0.00005 2.92205 R40 2.07742 0.00001 -0.00007 0.00005 -0.00002 2.07741 R41 2.67146 -0.00006 0.00034 -0.00012 0.00021 2.67167 R42 2.07146 -0.00001 0.00006 0.00000 0.00006 2.07152 R43 5.49396 0.00008 -0.00376 -0.00378 -0.00755 5.48642 R44 2.71012 0.00008 0.00094 0.00013 0.00107 2.71119 R45 1.85955 -0.00010 0.00006 -0.00008 -0.00002 1.85953 R46 1.83315 0.00000 0.00002 -0.00001 0.00001 1.83316 R47 2.50605 -0.00003 0.00008 -0.00001 0.00007 2.50612 R48 2.31122 0.00003 -0.00015 0.00003 -0.00012 2.31110 R49 2.73985 -0.00003 -0.00010 0.00000 -0.00009 2.73976 R50 2.91455 -0.00006 -0.00048 -0.00011 -0.00059 2.91397 R51 2.06884 0.00000 0.00004 -0.00001 0.00002 2.06887 R52 2.70534 0.00007 -0.00014 0.00007 -0.00007 2.70527 R53 2.90671 0.00000 -0.00013 0.00010 -0.00004 2.90668 R54 2.93629 0.00007 -0.00053 0.00037 -0.00016 2.93614 R55 2.06706 0.00003 -0.00006 0.00005 0.00000 2.06706 R56 2.73232 0.00007 -0.00009 0.00015 0.00006 2.73238 R57 2.63400 -0.00001 0.00064 -0.00022 0.00042 2.63442 R58 2.89645 0.00001 0.00013 0.00011 0.00025 2.89670 R59 2.07817 -0.00002 0.00005 -0.00001 0.00004 2.07821 R60 2.66360 -0.00005 -0.00017 0.00006 -0.00011 2.66348 R61 2.94597 0.00005 0.00008 0.00000 0.00007 2.94604 R62 2.06442 0.00002 -0.00010 0.00009 -0.00001 2.06441 R63 2.70262 -0.00006 0.00017 -0.00001 0.00016 2.70278 R64 2.05098 -0.00001 0.00003 -0.00003 0.00000 2.05098 R65 2.71167 -0.00003 -0.00007 -0.00013 -0.00020 2.71147 R66 1.85305 0.00005 0.00005 0.00006 0.00010 1.85315 R67 1.83705 -0.00002 0.00001 -0.00003 -0.00001 1.83703 R68 2.50042 -0.00009 0.00005 -0.00002 0.00003 2.50045 R69 2.31623 0.00007 0.00029 -0.00006 0.00024 2.31647 R70 2.73848 -0.00002 0.00034 -0.00003 0.00031 2.73879 R71 2.05970 0.00000 0.00002 0.00002 0.00003 2.05973 R72 2.05638 -0.00008 0.00015 -0.00014 0.00001 2.05639 R73 2.06155 0.00007 -0.00028 0.00017 -0.00012 2.06143 R74 2.90891 0.00004 -0.00032 -0.00018 -0.00050 2.90841 R75 2.06988 -0.00004 -0.00002 -0.00005 -0.00007 2.06981 R76 2.69161 0.00033 0.00062 0.00051 0.00113 2.69274 R77 2.89223 -0.00001 0.00030 -0.00003 0.00026 2.89249 R78 2.90754 -0.00003 -0.00036 0.00005 -0.00031 2.90723 R79 2.06884 0.00001 -0.00002 0.00004 0.00002 2.06886 R80 2.67899 0.00017 0.00022 0.00014 0.00036 2.67935 R81 2.67147 -0.00015 0.00010 -0.00017 -0.00007 2.67140 R82 2.91692 -0.00002 0.00026 -0.00009 0.00017 2.91709 R83 2.06915 -0.00001 -0.00001 0.00001 0.00001 2.06916 R84 2.66358 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-0.00149 0.00044 -0.00105 -1.00815 D302 -3.05800 0.00007 -0.00173 0.00085 -0.00089 -3.05889 D303 3.12494 0.00002 0.00060 0.00165 0.00225 3.12719 D304 0.00292 0.00003 0.00031 0.00083 0.00115 0.00407 D305 1.05240 -0.00001 -0.00114 -0.00164 -0.00278 1.04962 D306 3.13995 -0.00001 -0.00108 -0.00157 -0.00265 3.13729 D307 -1.05490 -0.00001 -0.00120 -0.00169 -0.00288 -1.05778 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.075174 0.001800 NO RMS Displacement 0.012468 0.001200 NO Predicted change in Energy=-7.463059D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:45:47 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155642 0.878570 1.488146 2 6 0 -5.312171 -0.126228 -0.492285 3 6 0 -6.010988 0.984521 -1.284953 4 6 0 -7.384352 1.233946 -0.650077 5 6 0 -7.260135 1.296407 0.850054 6 1 0 -6.178164 0.651376 -2.316904 7 1 0 -7.767077 2.193236 -1.027460 8 1 0 -8.087299 1.697324 1.424933 9 1 0 -5.894738 -1.051525 -0.485013 10 8 0 -5.085352 0.310894 0.848665 11 8 0 -3.995007 -0.331474 -0.943155 12 8 0 -5.240001 2.184018 -1.243880 13 1 0 -4.613346 2.163664 -1.987977 14 8 0 -8.200815 0.150342 -1.102791 15 1 0 -9.001944 0.112715 -0.556769 16 6 0 -5.936913 0.861503 2.981202 17 8 0 -6.563642 1.778860 3.747795 18 8 0 -5.260103 0.001519 3.490405 19 6 0 -6.856325 3.120206 3.320948 20 1 0 -7.928947 3.229401 3.137471 21 1 0 -6.567688 3.770316 4.149398 22 1 0 -6.299422 3.393959 2.421593 23 6 0 -2.389860 -0.700956 -2.586434 24 6 0 -1.418167 -1.377195 -0.465898 25 6 0 -1.901558 -2.762153 -0.909500 26 6 0 -3.365009 -2.676518 -1.430328 27 6 0 -3.688770 -1.266783 -1.976962 28 1 0 -1.954230 -1.423549 -3.281952 29 1 0 -1.892639 -3.410151 -0.019221 30 1 0 -3.429481 -3.380769 -2.271975 31 1 0 -4.496910 -1.319056 -2.715766 32 1 0 -2.046257 -1.041330 0.368314 33 8 0 -1.488623 -0.413404 -1.517265 34 8 0 -0.099182 -1.433331 0.042549 35 8 0 -1.094851 -3.281254 -1.945519 36 1 0 -0.188156 -3.423566 -1.590634 37 8 0 -4.329134 -2.951767 -0.433585 38 1 0 -4.294387 -3.896435 -0.215815 39 6 0 -2.663308 0.614087 -3.311252 40 8 0 -2.808165 0.408553 -4.613376 41 8 0 -2.787919 1.700784 -2.764224 42 6 0 1.798996 -0.062756 0.438932 43 6 0 3.764446 -1.411054 0.266764 44 6 0 3.349492 -1.548819 -1.224187 45 6 0 1.860732 -1.889465 -1.355461 46 6 0 0.992988 -0.806573 -0.644981 47 1 0 2.398810 0.718370 -0.039238 48 1 0 3.940024 -2.369846 -1.656182 49 1 0 1.615593 -1.910573 -2.419829 50 1 0 0.627707 -0.084128 -1.367881 51 1 0 4.068238 -2.371844 0.692294 52 8 0 2.662477 -0.991273 1.103491 53 8 0 4.797666 -0.476760 0.321462 54 8 0 3.536669 -0.346603 -1.935668 55 1 0 4.486539 -0.111614 -1.870898 56 8 0 1.576173 -3.203811 -0.868490 57 1 0 1.401270 -3.131114 0.084994 58 6 0 0.781020 0.665158 1.333228 59 8 0 0.617609 0.493643 2.635029 60 8 0 0.051489 1.469464 0.764445 61 6 0 1.286574 -0.466562 3.489999 62 1 0 0.665567 -0.504922 4.384927 63 1 0 1.336470 -1.445859 3.018133 64 1 0 2.282420 -0.107603 3.753481 65 6 0 7.149808 -0.058544 0.355991 66 6 0 6.878486 1.954723 1.594842 67 6 0 5.712765 1.386107 2.422231 68 6 0 5.815158 -0.151878 2.505913 69 6 0 5.980345 -0.737459 1.090941 70 1 0 8.079156 -0.313004 0.876793 71 1 0 4.784507 1.643163 1.901482 72 1 0 6.695840 -0.417522 3.100760 73 1 0 6.152040 -1.820772 1.155549 74 1 0 6.718788 3.017959 1.388432 75 8 0 6.972223 1.354647 0.313660 76 8 0 8.042046 1.753777 2.372108 77 1 0 8.765263 2.278518 1.993113 78 8 0 5.644376 2.008510 3.684931 79 1 0 6.535415 1.952239 4.071078 80 8 0 4.710307 -0.746953 3.157559 81 1 0 3.926901 -0.585964 2.601874 82 6 0 7.262633 -0.523196 -1.098048 83 8 0 8.375158 -1.246288 -1.272025 84 8 0 6.457425 -0.296665 -1.979463 85 6 0 8.593653 -1.764049 -2.602971 86 1 0 8.662258 -0.941915 -3.318512 87 1 0 9.533802 -2.311135 -2.547983 88 1 0 7.774179 -2.426993 -2.890573 89 6 0 -3.127825 1.560543 -5.433562 90 1 0 -3.144567 1.185745 -6.455224 91 1 0 -4.104625 1.961565 -5.153125 92 1 0 -2.362026 2.328350 -5.310071 93 19 0 -2.497137 1.793600 0.076823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939931 0.0244506 0.0219645 Leave Link 202 at Thu Oct 23 10:45:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.6338507131 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:45:47 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= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 790 793 799 801 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:45:50 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:45:50 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000048 0.000135 -0.001894 Rot= 1.000000 0.000037 -0.000040 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= -3495.85477158965 Leave Link 401 at Thu Oct 23 10:46:10 2014, MaxMem= 1048576000 cpu: 153.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07469380752 DIIS: error= 4.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07469380752 IErMin= 1 ErrMin= 4.11D-04 ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-04 BMatP= 3.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=2.80D-03 OVMax= 2.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 E= -3496.07538112156 Delta-E= -0.000687314032 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07538112156 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-06 BMatP= 3.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.106D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.28D-06 MaxDP=4.92D-04 DE=-6.87D-04 OVMax= 5.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.64D-06 CP: 1.00D+00 1.08D+00 E= -3496.07538507351 Delta-E= -0.000003951953 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07538507351 IErMin= 3 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.582D+00 0.462D+00 Coeff: -0.434D-01 0.582D+00 0.462D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=3.37D-04 DE=-3.95D-06 OVMax= 2.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.09D+00 5.15D-01 E= -3496.07538936423 Delta-E= -0.000004290718 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07538936423 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 5.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.170D+00 0.251D+00 0.593D+00 Coeff: -0.139D-01 0.170D+00 0.251D+00 0.593D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.09D-04 DE=-4.29D-06 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 1.09D+00 5.73D-01 7.27D-01 E= -3496.07538967470 Delta-E= -0.000000310469 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07538967470 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 5.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.579D-01 0.124D+00 0.396D+00 0.427D+00 Coeff: -0.510D-02 0.579D-01 0.124D+00 0.396D+00 0.427D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=5.43D-05 DE=-3.10D-07 OVMax= 6.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.09D+00 5.82D-01 7.87D-01 5.65D-01 E= -3496.07538977440 Delta-E= -0.000000099702 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07538977440 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.244D-02 0.254D-01 0.113D+00 0.221D+00 0.639D+00 Coeff: -0.459D-03 0.244D-02 0.254D-01 0.113D+00 0.221D+00 0.639D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.10D-05 DE=-9.97D-08 OVMax= 1.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 1.09D+00 5.87D-01 8.01D-01 6.13D-01 CP: 7.02D-01 E= -3496.07538977877 Delta-E= -0.000000004371 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07538977877 IErMin= 7 ErrMin= 6.25D-07 ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 6.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.562D-02 0.674D-03 0.212D-01 0.809D-01 0.374D+00 Coeff-Com: 0.529D+00 Coeff: 0.321D-03-0.562D-02 0.674D-03 0.212D-01 0.809D-01 0.374D+00 Coeff: 0.529D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=3.64D-06 DE=-4.37D-09 OVMax= 9.52D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.09D+00 5.87D-01 8.03D-01 6.27D-01 CP: 7.76D-01 6.07D-01 E= -3496.07538977965 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07538977965 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.335D-02-0.193D-02 0.130D-02 0.240D-01 0.146D+00 Coeff-Com: 0.294D+00 0.540D+00 Coeff: 0.217D-03-0.335D-02-0.193D-02 0.130D-02 0.240D-01 0.146D+00 Coeff: 0.294D+00 0.540D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.98D-06 DE=-8.84D-10 OVMax= 4.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.09D+00 5.87D-01 8.04D-01 6.30D-01 CP: 7.85D-01 6.69D-01 6.98D-01 E= -3496.07538977965 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07538977965 IErMin= 9 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04-0.999D-03-0.132D-02-0.320D-02-0.515D-03 0.209D-01 Coeff-Com: 0.840D-01 0.341D+00 0.560D+00 Coeff: 0.731D-04-0.999D-03-0.132D-02-0.320D-02-0.515D-03 0.209D-01 Coeff: 0.840D-01 0.341D+00 0.560D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=7.93D-07 DE= 5.46D-12 OVMax= 1.74D-06 SCF Done: E(RB3LYP) = -3496.07538978 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0075 KE= 3.470082523473D+03 PE=-2.577159755770D+04 EE= 1.000580579373D+04 Leave Link 502 at Thu Oct 23 10:49:56 2014, MaxMem= 1048576000 cpu: 1802.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 10:49:57 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:49:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:51:09 2014, MaxMem= 1048576000 cpu: 574.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.78855598D+00 6.38816033D-01-2.32389123D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035841 -0.000051507 -0.000065002 2 6 -0.000039037 -0.000032295 -0.000105018 3 6 0.000006982 0.000142312 -0.000051061 4 6 -0.000016007 0.000001582 -0.000001964 5 6 -0.000010717 -0.000000854 -0.000023828 6 1 0.000000647 0.000009200 0.000016299 7 1 -0.000035647 0.000014731 0.000048890 8 1 0.000023713 -0.000007933 -0.000003128 9 1 0.000024558 -0.000015639 0.000035000 10 8 -0.000042418 0.000019199 0.000119113 11 8 0.000042510 -0.000026537 0.000053316 12 8 -0.000085606 -0.000090069 0.000047671 13 1 0.000011304 -0.000003427 -0.000054514 14 8 0.000149848 -0.000116502 0.000004310 15 1 -0.000084556 0.000085640 -0.000043339 16 6 -0.000140032 0.000101823 -0.000041959 17 8 0.000075909 0.000070161 0.000123997 18 8 0.000038439 -0.000060797 0.000009255 19 6 0.000034896 -0.000133442 0.000069650 20 1 -0.000005704 0.000030908 0.000006797 21 1 -0.000007528 0.000009250 0.000005231 22 1 -0.000114271 0.000029458 -0.000050218 23 6 0.000042718 0.000079404 -0.000166743 24 6 0.000218406 0.000159116 -0.000173112 25 6 -0.000141989 -0.000069886 0.000052425 26 6 -0.000079453 -0.000020970 0.000101851 27 6 -0.000119212 -0.000006951 0.000023585 28 1 -0.000010085 0.000010214 0.000042598 29 1 0.000035529 0.000013196 -0.000010640 30 1 0.000005456 0.000010459 -0.000019279 31 1 -0.000002197 -0.000000740 0.000024997 32 1 -0.000057366 -0.000068892 0.000044196 33 8 -0.000030579 -0.000113472 0.000302346 34 8 -0.000028930 0.000213455 -0.000074797 35 8 0.000117218 -0.000021761 -0.000030329 36 1 -0.000077843 0.000008836 -0.000022843 37 8 0.000100421 0.000028449 -0.000071045 38 1 -0.000022082 0.000000786 0.000002309 39 6 0.000062057 -0.000218073 -0.000173810 40 8 0.000034490 0.000064393 0.000060515 41 8 -0.000002587 0.000106788 0.000064705 42 6 -0.000028149 0.000129116 -0.000005368 43 6 0.000209365 0.000252691 0.000084795 44 6 -0.000061754 -0.000105185 -0.000223979 45 6 -0.000001459 -0.000112970 0.000086331 46 6 -0.000117934 -0.000199517 0.000039056 47 1 0.000027194 -0.000033988 -0.000027546 48 1 -0.000003328 0.000014844 0.000055484 49 1 0.000024830 0.000004563 -0.000027360 50 1 0.000007923 0.000026198 0.000003066 51 1 -0.000005909 -0.000046538 -0.000020848 52 8 -0.000034136 -0.000089469 0.000022802 53 8 -0.000115956 -0.000160363 0.000111161 54 8 -0.000031183 0.000083611 0.000127332 55 1 0.000043895 -0.000026583 -0.000029412 56 8 0.000087821 0.000064476 0.000005512 57 1 -0.000025947 0.000003529 -0.000013016 58 6 -0.000129887 0.000040450 -0.000014064 59 8 0.000074229 -0.000074105 -0.000061376 60 8 0.000160562 -0.000045885 0.000074161 61 6 -0.000192967 -0.000050689 -0.000029698 62 1 -0.000003096 0.000007413 -0.000011021 63 1 0.000019831 0.000054332 0.000042509 64 1 0.000077093 0.000045449 -0.000002931 65 6 0.000056613 -0.000317130 -0.000050724 66 6 0.000194107 0.000000707 0.000226951 67 6 -0.000072994 -0.000119764 -0.000044690 68 6 0.000024249 0.000122673 -0.000004830 69 6 -0.000044879 0.000085167 -0.000216871 70 1 -0.000053944 0.000037333 0.000039089 71 1 0.000028685 0.000030535 -0.000003578 72 1 0.000013316 -0.000042526 -0.000038256 73 1 -0.000009144 -0.000025040 0.000080410 74 1 -0.000010602 0.000007889 -0.000020580 75 8 -0.000024757 0.000175620 -0.000141876 76 8 -0.000133267 0.000011316 -0.000111246 77 1 -0.000013890 0.000000145 0.000010836 78 8 0.000004613 0.000034848 0.000049084 79 1 -0.000005429 -0.000010897 0.000012980 80 8 0.000019766 0.000053933 0.000114023 81 1 -0.000028149 -0.000076191 -0.000091657 82 6 0.000285745 0.000015524 0.000245125 83 8 -0.000232510 0.000079968 -0.000050073 84 8 -0.000039777 -0.000026169 -0.000206715 85 6 0.000043411 -0.000023969 -0.000015034 86 1 -0.000006977 0.000011838 0.000011115 87 1 -0.000005996 0.000001860 -0.000010473 88 1 0.000002605 -0.000008365 0.000001970 89 6 -0.000056047 0.000007816 -0.000017826 90 1 0.000000781 -0.000009696 0.000012963 91 1 0.000012544 0.000002404 0.000010692 92 1 0.000007462 -0.000004733 0.000008564 93 19 0.000156332 0.000053913 -0.000061385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317130 RMS 0.000084394 Leave Link 716 at Thu Oct 23 10:51:09 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231057 RMS 0.000043062 Search for a local minimum. Step number 49 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43062D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 DE= -1.03D-05 DEPred=-7.46D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 4.3261D+00 1.8266D-01 Trust test= 1.38D+00 RLast= 6.09D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 ITU= 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 ITU= 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00067 0.00116 0.00264 0.00317 0.00351 Eigenvalues --- 0.00432 0.00517 0.00579 0.00611 0.00694 Eigenvalues --- 0.00753 0.00806 0.00956 0.00984 0.01140 Eigenvalues --- 0.01191 0.01209 0.01285 0.01346 0.01415 Eigenvalues --- 0.01471 0.01507 0.01529 0.01538 0.01571 Eigenvalues --- 0.01591 0.01620 0.01635 0.01683 0.01717 Eigenvalues --- 0.01746 0.01772 0.01901 0.02005 0.02220 Eigenvalues --- 0.02244 0.02269 0.02314 0.02334 0.02561 Eigenvalues --- 0.02774 0.02953 0.02986 0.03142 0.03219 Eigenvalues --- 0.03418 0.03538 0.03648 0.03794 0.03951 Eigenvalues --- 0.04089 0.04133 0.04339 0.04398 0.04451 Eigenvalues --- 0.04583 0.04650 0.04672 0.04722 0.04798 Eigenvalues --- 0.04815 0.04845 0.04897 0.04937 0.05025 Eigenvalues --- 0.05079 0.05209 0.05242 0.05336 0.05438 Eigenvalues --- 0.05510 0.05527 0.05591 0.05670 0.05715 Eigenvalues --- 0.05792 0.05931 0.06029 0.06175 0.06228 Eigenvalues --- 0.06293 0.06461 0.06533 0.06649 0.06683 Eigenvalues --- 0.06827 0.06908 0.07001 0.07028 0.07108 Eigenvalues --- 0.07148 0.07245 0.07280 0.07360 0.07469 Eigenvalues --- 0.07548 0.07673 0.07767 0.07937 0.08025 Eigenvalues --- 0.08086 0.08166 0.08523 0.08742 0.08867 Eigenvalues --- 0.09185 0.09644 0.09934 0.10308 0.10358 Eigenvalues --- 0.10374 0.10509 0.10790 0.10801 0.10939 Eigenvalues --- 0.11117 0.11273 0.11611 0.12145 0.12584 Eigenvalues --- 0.12729 0.13145 0.13580 0.13871 0.14594 Eigenvalues --- 0.14776 0.15070 0.15360 0.15547 0.15880 Eigenvalues --- 0.15967 0.15980 0.15991 0.15999 0.16002 Eigenvalues --- 0.16007 0.16010 0.16028 0.16035 0.16041 Eigenvalues --- 0.16056 0.16061 0.16148 0.16325 0.16415 Eigenvalues --- 0.16807 0.17036 0.17164 0.17363 0.17512 Eigenvalues --- 0.17838 0.17955 0.18219 0.18609 0.19149 Eigenvalues --- 0.19500 0.19896 0.20068 0.20415 0.20867 Eigenvalues --- 0.21047 0.21856 0.22178 0.23203 0.23793 Eigenvalues --- 0.24502 0.24771 0.24964 0.25040 0.25069 Eigenvalues --- 0.25206 0.25417 0.25799 0.25871 0.25952 Eigenvalues --- 0.26149 0.26509 0.26718 0.26736 0.26831 Eigenvalues --- 0.27044 0.27312 0.27537 0.27599 0.28201 Eigenvalues --- 0.28827 0.29087 0.29233 0.29554 0.30103 Eigenvalues --- 0.31383 0.31438 0.31452 0.31490 0.31545 Eigenvalues --- 0.31621 0.31629 0.31674 0.31750 0.31808 Eigenvalues --- 0.31838 0.31904 0.31933 0.31947 0.31962 Eigenvalues --- 0.32028 0.32042 0.32108 0.32364 0.33031 Eigenvalues --- 0.33687 0.33845 0.34011 0.34111 0.34165 Eigenvalues --- 0.34205 0.34221 0.34226 0.34237 0.34263 Eigenvalues --- 0.34312 0.34383 0.34462 0.34722 0.35100 Eigenvalues --- 0.35354 0.38040 0.38589 0.39736 0.40128 Eigenvalues --- 0.40213 0.40681 0.41132 0.41586 0.41819 Eigenvalues --- 0.42301 0.42697 0.42784 0.43113 0.43333 Eigenvalues --- 0.43812 0.44144 0.44438 0.44685 0.45073 Eigenvalues --- 0.45282 0.45561 0.45617 0.46171 0.46950 Eigenvalues --- 0.48955 0.49462 0.51871 0.53576 0.54045 Eigenvalues --- 0.54789 0.55056 0.56053 0.56321 0.56965 Eigenvalues --- 0.57308 0.57597 0.57750 0.57936 0.58083 Eigenvalues --- 0.58186 0.72122 0.81571 0.89237 0.95235 Eigenvalues --- 0.96911 0.98278 1.01176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.28802062D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.64D-05 SmlDif= 1.00D-05 RMS Error= 0.1366106591D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38449 0.04548 -0.71352 0.10750 0.17605 Iteration 1 RMS(Cart)= 0.01062756 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 ITry= 1 IFail=0 DXMaxC= 5.18D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53650 0.00003 0.00011 -0.00001 0.00010 2.53660 R2 2.58880 -0.00005 0.00010 -0.00006 0.00004 2.58884 R3 2.85176 0.00004 -0.00014 0.00019 0.00005 2.85182 R4 2.89716 0.00005 -0.00001 -0.00001 -0.00002 2.89714 R5 2.06630 0.00000 -0.00008 -0.00001 -0.00009 2.06621 R6 2.69951 0.00006 0.00004 0.00005 0.00009 2.69960 R7 2.65930 -0.00002 0.00031 0.00003 0.00033 2.65964 R8 2.89776 -0.00005 -0.00007 -0.00009 -0.00016 2.89760 R9 2.07341 -0.00002 -0.00003 0.00000 -0.00004 2.07338 R10 2.69569 -0.00012 0.00013 -0.00020 -0.00007 2.69562 R11 2.84699 0.00000 -0.00019 0.00010 -0.00009 2.84690 R12 2.07795 0.00001 -0.00003 -0.00002 -0.00005 2.07790 R13 2.70288 0.00000 0.00032 -0.00003 0.00030 2.70317 R14 2.04878 -0.00002 -0.00003 -0.00003 -0.00006 2.04872 R15 5.82238 0.00005 -0.00029 0.00589 0.00560 5.82799 R16 2.69731 -0.00004 0.00021 -0.00008 0.00013 2.69743 R17 5.27769 0.00000 -0.00477 0.00122 -0.00356 5.27413 R18 1.83876 0.00005 -0.00002 0.00005 0.00002 1.83878 R19 1.83348 0.00004 0.00001 0.00003 0.00005 1.83353 R20 2.55078 -0.00001 -0.00006 0.00009 0.00003 2.55081 R21 2.28096 0.00007 0.00014 0.00001 0.00014 2.28111 R22 2.71692 -0.00007 -0.00038 0.00005 -0.00034 2.71658 R23 10.35265 0.00006 0.00685 0.01138 0.01823 10.37088 R24 2.06673 0.00001 0.00003 0.00002 0.00005 2.06678 R25 2.06342 0.00001 0.00004 0.00002 0.00006 2.06348 R26 2.06484 0.00006 0.00001 -0.00003 -0.00002 2.06483 R27 8.96704 0.00009 0.01063 0.01321 0.02384 8.99088 R28 2.91458 0.00009 -0.00009 0.00008 -0.00001 2.91458 R29 2.06634 -0.00004 -0.00006 -0.00003 -0.00009 2.06625 R30 2.69777 0.00007 0.00048 0.00007 0.00054 2.69831 R31 2.88422 -0.00004 0.00015 -0.00007 0.00008 2.88429 R32 2.89601 0.00008 -0.00001 0.00016 0.00015 2.89616 R33 2.07286 0.00004 0.00006 0.00005 0.00011 2.07297 R34 2.69856 -0.00018 0.00007 -0.00020 -0.00013 2.69843 R35 2.67341 -0.00008 0.00016 -0.00021 -0.00004 2.67336 R36 2.93990 -0.00001 -0.00002 0.00004 0.00001 2.93991 R37 2.08091 -0.00002 -0.00002 -0.00007 -0.00009 2.08082 R38 2.66818 0.00007 0.00014 0.00004 0.00018 2.66836 R39 2.92205 -0.00002 0.00000 -0.00005 -0.00005 2.92200 R40 2.07741 0.00001 -0.00001 0.00000 -0.00001 2.07740 R41 2.67167 -0.00011 0.00014 -0.00016 -0.00001 2.67166 R42 2.07152 -0.00002 0.00003 -0.00002 0.00001 2.07152 R43 5.48642 0.00007 -0.00286 -0.00339 -0.00625 5.48017 R44 2.71119 -0.00011 0.00069 -0.00017 0.00052 2.71170 R45 1.85953 -0.00008 -0.00010 -0.00003 -0.00012 1.85940 R46 1.83316 0.00000 0.00001 0.00000 0.00001 1.83317 R47 2.50612 -0.00008 0.00000 -0.00009 -0.00009 2.50602 R48 2.31110 0.00012 -0.00007 0.00008 0.00001 2.31111 R49 2.73976 0.00000 -0.00012 0.00005 -0.00008 2.73968 R50 2.91397 0.00001 -0.00039 0.00014 -0.00025 2.91372 R51 2.06887 0.00000 0.00005 -0.00004 0.00001 2.06888 R52 2.70527 0.00004 0.00008 0.00004 0.00013 2.70539 R53 2.90668 -0.00001 -0.00005 0.00006 0.00001 2.90669 R54 2.93614 0.00002 -0.00010 0.00005 -0.00005 2.93608 R55 2.06706 0.00003 0.00005 0.00003 0.00008 2.06713 R56 2.73238 0.00005 0.00004 0.00006 0.00010 2.73248 R57 2.63442 -0.00018 0.00010 -0.00026 -0.00016 2.63425 R58 2.89670 -0.00004 0.00013 -0.00013 0.00000 2.89670 R59 2.07821 -0.00003 0.00001 -0.00007 -0.00006 2.07815 R60 2.66348 0.00000 -0.00005 -0.00007 -0.00012 2.66336 R61 2.94604 0.00005 -0.00003 0.00000 -0.00003 2.94601 R62 2.06441 0.00002 -0.00001 0.00002 0.00001 2.06442 R63 2.70278 -0.00008 0.00003 -0.00001 0.00001 2.70280 R64 2.05098 0.00001 0.00002 0.00004 0.00006 2.05104 R65 2.71147 -0.00012 -0.00024 -0.00020 -0.00044 2.71103 R66 1.85315 0.00003 0.00007 0.00003 0.00009 1.85325 R67 1.83703 -0.00001 -0.00004 0.00004 0.00000 1.83704 R68 2.50045 -0.00005 -0.00018 0.00007 -0.00011 2.50034 R69 2.31647 -0.00016 0.00020 -0.00014 0.00006 2.31652 R70 2.73879 -0.00008 0.00021 -0.00005 0.00015 2.73894 R71 2.05973 -0.00001 0.00001 0.00000 0.00001 2.05974 R72 2.05639 -0.00007 0.00000 -0.00008 -0.00008 2.05631 R73 2.06143 0.00008 -0.00006 0.00010 0.00004 2.06147 R74 2.90841 0.00004 -0.00037 0.00000 -0.00036 2.90805 R75 2.06981 -0.00004 -0.00007 -0.00007 -0.00015 2.06966 R76 2.69274 0.00020 0.00096 0.00018 0.00114 2.69388 R77 2.89249 0.00000 0.00004 -0.00003 0.00001 2.89250 R78 2.90723 0.00002 -0.00028 0.00008 -0.00020 2.90703 R79 2.06886 0.00001 0.00003 0.00000 0.00003 2.06889 R80 2.67935 0.00011 0.00041 0.00010 0.00052 2.67987 R81 2.67140 -0.00018 -0.00016 -0.00018 -0.00034 2.67106 R82 2.91709 -0.00006 0.00010 -0.00016 -0.00007 2.91703 R83 2.06916 -0.00002 -0.00003 -0.00003 -0.00006 2.06910 R84 2.66342 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-0.00031 0.00299 -1.00516 D302 -3.05889 0.00007 0.00345 -0.00009 0.00336 -3.05552 D303 3.12719 0.00002 0.00090 0.00053 0.00142 3.12861 D304 0.00407 0.00001 0.00098 -0.00005 0.00092 0.00499 D305 1.04962 -0.00001 -0.00116 -0.00152 -0.00268 1.04693 D306 3.13729 -0.00001 -0.00111 -0.00148 -0.00259 3.13470 D307 -1.05778 -0.00001 -0.00123 -0.00149 -0.00272 -1.06050 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.051774 0.001800 NO RMS Displacement 0.010637 0.001200 NO Predicted change in Energy=-5.461232D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:51:09 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.159453 0.871847 1.491683 2 6 0 -5.313300 -0.125796 -0.491168 3 6 0 -6.014222 0.985348 -1.281399 4 6 0 -7.388120 1.230315 -0.646153 5 6 0 -7.264594 1.288978 0.854142 6 1 0 -6.180653 0.654113 -2.314063 7 1 0 -7.773236 2.189549 -1.021160 8 1 0 -8.092929 1.686428 1.429681 9 1 0 -5.893559 -1.052503 -0.486481 10 8 0 -5.087720 0.308120 0.851080 11 8 0 -3.995573 -0.326796 -0.942856 12 8 0 -5.245482 2.186150 -1.237727 13 1 0 -4.618431 2.167962 -1.981562 14 8 0 -8.201692 0.145682 -1.102089 15 1 0 -9.004190 0.106354 -0.558158 16 6 0 -5.942617 0.849432 2.984972 17 8 0 -6.573344 1.760850 3.755392 18 8 0 -5.262974 -0.010327 3.490949 19 6 0 -6.869821 3.103214 3.335014 20 1 0 -7.943305 3.210942 3.155610 21 1 0 -6.579765 3.750963 4.164855 22 1 0 -6.316560 3.381269 2.434740 23 6 0 -2.389215 -0.692728 -2.585567 24 6 0 -1.417885 -1.374098 -0.466681 25 6 0 -1.900960 -2.757962 -0.914300 26 6 0 -3.364479 -2.671092 -1.434754 27 6 0 -3.688395 -1.260191 -1.978204 28 1 0 -1.952303 -1.413880 -3.281699 29 1 0 -1.891869 -3.408164 -0.025689 30 1 0 -3.429158 -3.373292 -2.278091 31 1 0 -4.496125 -1.311046 -2.717561 32 1 0 -2.046112 -1.041717 0.368901 33 8 0 -1.489322 -0.406620 -1.514496 34 8 0 -0.099032 -1.429579 0.042118 35 8 0 -1.094122 -3.274658 -1.951546 36 1 0 -0.188959 -3.422407 -1.595154 37 8 0 -4.328295 -2.948705 -0.438376 38 1 0 -4.293936 -3.894009 -0.223307 39 6 0 -2.662014 0.623576 -3.308426 40 8 0 -2.800824 0.421012 -4.611623 41 8 0 -2.790778 1.708790 -2.759407 42 6 0 1.800899 -0.059819 0.431272 43 6 0 3.763314 -1.413901 0.268697 44 6 0 3.349969 -1.557977 -1.222075 45 6 0 1.860534 -1.895302 -1.354266 46 6 0 0.994186 -0.807943 -0.648960 47 1 0 2.403187 0.717028 -0.050756 48 1 0 3.938855 -2.382718 -1.649127 49 1 0 1.617385 -1.919246 -2.419036 50 1 0 0.629271 -0.088660 -1.375237 51 1 0 4.064018 -2.373379 0.699450 52 8 0 2.661526 -0.986666 1.101980 53 8 0 4.798813 -0.482038 0.319444 54 8 0 3.541605 -0.359610 -1.938715 55 1 0 4.492312 -0.127795 -1.874025 56 8 0 1.572215 -3.207361 -0.863335 57 1 0 1.392257 -3.130486 0.088883 58 6 0 0.784221 0.675329 1.321123 59 8 0 0.619411 0.511183 2.623639 60 8 0 0.057196 1.478689 0.747747 61 6 0 1.284851 -0.445741 3.485150 62 1 0 0.662313 -0.477524 4.379277 63 1 0 1.333144 -1.427782 3.018948 64 1 0 2.281085 -0.087367 3.748048 65 6 0 7.151382 -0.067486 0.357116 66 6 0 6.880536 1.954316 1.583108 67 6 0 5.711872 1.392736 2.410954 68 6 0 5.811860 -0.144817 2.504253 69 6 0 5.979041 -0.739656 1.093279 70 1 0 8.078908 -0.319312 0.882265 71 1 0 4.785360 1.647876 1.886236 72 1 0 6.691039 -0.408309 3.102266 73 1 0 6.148449 -1.822871 1.165896 74 1 0 6.723329 3.016566 1.369752 75 8 0 6.975704 1.346245 0.305504 76 8 0 8.041890 1.755912 2.363992 77 1 0 8.767216 2.276005 1.982609 78 8 0 5.640915 2.022925 3.669632 79 1 0 6.530026 1.965415 4.059970 80 8 0 4.704777 -0.733991 3.157534 81 1 0 3.923136 -0.577728 2.597915 82 6 0 7.268674 -0.539512 -1.094198 83 8 0 8.385441 -1.257165 -1.262889 84 8 0 6.463653 -0.322155 -1.978140 85 6 0 8.609489 -1.779488 -2.591130 86 1 0 8.672285 -0.960265 -3.310521 87 1 0 9.553872 -2.318856 -2.532582 88 1 0 7.795630 -2.450348 -2.876342 89 6 0 -3.119283 1.574439 -5.430185 90 1 0 -3.130025 1.202461 -6.452952 91 1 0 -4.098483 1.972164 -5.153423 92 1 0 -2.356118 2.343888 -5.300751 93 19 0 -2.499172 1.796099 0.078656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940831 0.0244300 0.0219525 Leave Link 202 at Thu Oct 23 10:51:09 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.0346262689 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:51:09 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 774 779 789 792 792 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:51:12 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:51:12 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= -0.000047 0.000129 -0.000929 Rot= 1.000000 0.000009 -0.000052 0.000027 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85479988049 Leave Link 401 at Thu Oct 23 10:51:30 2014, MaxMem= 1048576000 cpu: 140.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07494572560 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07494572560 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.52D-03 OVMax= 2.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 E= -3496.07539195939 Delta-E= -0.000446233789 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07539195939 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 2.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-01 0.106D+01 Coeff: -0.641D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=3.00D-04 DE=-4.46D-04 OVMax= 4.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 1.08D+00 E= -3496.07539377393 Delta-E= -0.000001814533 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07539377393 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.612D+00 0.433D+00 Coeff: -0.452D-01 0.612D+00 0.433D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=3.03D-04 DE=-1.81D-06 OVMax= 3.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.09D+00 5.07D-01 E= -3496.07539730638 Delta-E= -0.000003532457 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07539730638 IErMin= 4 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.188D+00 0.242D+00 0.585D+00 Coeff: -0.153D-01 0.188D+00 0.242D+00 0.585D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=1.11D-04 DE=-3.53D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.09D+00 5.50D-01 7.09D-01 E= -3496.07539754715 Delta-E= -0.000000240765 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07539754715 IErMin= 5 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.566D-01 0.111D+00 0.384D+00 0.453D+00 Coeff: -0.498D-02 0.566D-01 0.111D+00 0.384D+00 0.453D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=4.36D-05 DE=-2.41D-07 OVMax= 5.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.09D+00 5.62D-01 7.79D-01 5.96D-01 E= -3496.07539761878 Delta-E= -0.000000071634 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07539761878 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-03 0.284D-02 0.237D-01 0.112D+00 0.214D+00 0.648D+00 Coeff: -0.485D-03 0.284D-02 0.237D-01 0.112D+00 0.214D+00 0.648D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=9.22D-06 DE=-7.16D-08 OVMax= 1.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.09D+00 5.67D-01 7.92D-01 6.30D-01 CP: 7.39D-01 E= -3496.07539762126 Delta-E= -0.000000002476 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07539762126 IErMin= 7 ErrMin= 5.29D-07 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.538D-02 0.107D-02 0.213D-01 0.746D-01 0.386D+00 Coeff-Com: 0.522D+00 Coeff: 0.300D-03-0.538D-02 0.107D-02 0.213D-01 0.746D-01 0.386D+00 Coeff: 0.522D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=4.03D-06 DE=-2.48D-09 OVMax= 8.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.09D+00 5.67D-01 7.93D-01 6.46D-01 CP: 8.02D-01 6.12D-01 E= -3496.07539762155 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07539762155 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 8.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.340D-02-0.169D-02 0.118D-02 0.214D-01 0.156D+00 Coeff-Com: 0.298D+00 0.529D+00 Coeff: 0.218D-03-0.340D-02-0.169D-02 0.118D-02 0.214D-01 0.156D+00 Coeff: 0.298D+00 0.529D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.58D-06 DE=-2.87D-10 OVMax= 3.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.09D+00 5.67D-01 7.94D-01 6.47D-01 CP: 8.16D-01 6.67D-01 6.95D-01 E= -3496.07539762120 Delta-E= 0.000000000349 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07539762155 IErMin= 9 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-04-0.924D-03-0.110D-02-0.311D-02-0.132D-02 0.189D-01 Coeff-Com: 0.768D-01 0.317D+00 0.594D+00 Coeff: 0.676D-04-0.924D-03-0.110D-02-0.311D-02-0.132D-02 0.189D-01 Coeff: 0.768D-01 0.317D+00 0.594D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=5.06D-07 DE= 3.49D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -3496.07539762 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470081856077D+03 PE=-2.577041271784D+04 EE= 1.000522083788D+04 Leave Link 502 at Thu Oct 23 10:55:06 2014, MaxMem= 1048576000 cpu: 1721.3 (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 10:55:07 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 10:55:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 10:56:19 2014, MaxMem= 1048576000 cpu: 575.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.79537538D+00 6.33973567D-01-2.31442796D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119629 -0.000090773 -0.000077195 2 6 0.000017650 0.000001424 -0.000106243 3 6 0.000024254 0.000137893 0.000002943 4 6 -0.000046832 -0.000045114 -0.000066863 5 6 0.000031551 0.000014166 -0.000003404 6 1 0.000000421 0.000006575 0.000007655 7 1 -0.000020104 0.000024437 0.000037338 8 1 0.000003011 -0.000002656 0.000023539 9 1 0.000011057 -0.000012670 0.000034369 10 8 -0.000028422 0.000069139 0.000086363 11 8 -0.000051976 -0.000158069 0.000095507 12 8 -0.000056437 -0.000083899 0.000017056 13 1 -0.000003143 0.000008644 -0.000048423 14 8 0.000122252 -0.000058760 0.000067097 15 1 -0.000071501 0.000075410 -0.000052484 16 6 0.000082952 0.000031839 0.000031871 17 8 0.000066099 -0.000022068 0.000067233 18 8 -0.000030183 -0.000030150 -0.000005668 19 6 0.000018732 -0.000055821 -0.000009232 20 1 -0.000005965 0.000009706 -0.000005520 21 1 0.000002669 -0.000003935 0.000004461 22 1 -0.000114641 0.000069419 -0.000034730 23 6 0.000092203 0.000130339 -0.000079351 24 6 0.000195770 0.000173212 -0.000092538 25 6 -0.000095491 -0.000060198 0.000025074 26 6 -0.000077648 -0.000016138 0.000124060 27 6 -0.000082299 0.000086410 0.000002721 28 1 -0.000010603 0.000002308 0.000022495 29 1 0.000016013 0.000001065 -0.000008939 30 1 0.000014961 -0.000005288 -0.000009542 31 1 -0.000000924 -0.000006904 0.000013481 32 1 -0.000050174 -0.000066126 0.000027029 33 8 -0.000142800 -0.000180668 0.000127660 34 8 0.000054401 0.000231408 -0.000055959 35 8 0.000101874 -0.000013060 -0.000010391 36 1 -0.000047488 0.000000871 -0.000001685 37 8 0.000093215 0.000000327 -0.000071043 38 1 -0.000023135 0.000003029 0.000006288 39 6 0.000066407 -0.000222999 -0.000178930 40 8 0.000025881 0.000036677 0.000064152 41 8 -0.000005268 0.000103605 0.000071757 42 6 0.000044582 0.000113004 0.000082560 43 6 0.000206543 0.000215285 0.000082893 44 6 -0.000088508 -0.000112542 -0.000152262 45 6 0.000062317 -0.000113285 0.000073612 46 6 -0.000246138 -0.000205938 0.000043982 47 1 -0.000004723 -0.000029695 -0.000027428 48 1 0.000008384 0.000017825 0.000034930 49 1 0.000009053 0.000004253 -0.000023195 50 1 0.000039228 0.000030703 0.000012359 51 1 -0.000000892 -0.000019425 -0.000006101 52 8 -0.000055746 -0.000104012 -0.000015672 53 8 -0.000123425 -0.000089987 0.000092775 54 8 0.000034480 0.000087068 0.000050268 55 1 0.000006544 -0.000026407 -0.000038720 56 8 0.000025885 0.000066602 -0.000020355 57 1 -0.000030842 0.000002823 -0.000013455 58 6 -0.000130442 0.000160208 -0.000169827 59 8 0.000036264 -0.000120678 0.000066055 60 8 0.000155035 -0.000111200 0.000095529 61 6 -0.000182557 0.000007273 -0.000062418 62 1 0.000001810 0.000003249 -0.000009087 63 1 0.000029776 0.000023764 0.000026752 64 1 0.000068002 0.000020736 -0.000008348 65 6 0.000039796 0.000036552 -0.000077937 66 6 0.000141670 0.000019674 0.000099018 67 6 -0.000058635 -0.000148769 -0.000039686 68 6 -0.000025281 0.000115155 -0.000006292 69 6 -0.000047402 -0.000008108 -0.000127722 70 1 -0.000024622 -0.000002025 0.000031506 71 1 0.000022872 0.000028623 -0.000010121 72 1 0.000010258 -0.000018637 -0.000011594 73 1 0.000013331 -0.000013251 0.000026953 74 1 -0.000015648 0.000005160 -0.000014063 75 8 0.000039026 -0.000001948 -0.000020617 76 8 -0.000079036 -0.000013627 -0.000108897 77 1 -0.000016335 0.000006960 0.000022286 78 8 -0.000009170 0.000035541 0.000069433 79 1 0.000007101 0.000002260 -0.000006224 80 8 0.000029254 0.000017455 0.000069887 81 1 -0.000012975 -0.000042359 -0.000042288 82 6 0.000210559 -0.000115675 0.000216371 83 8 -0.000169653 0.000076286 -0.000036184 84 8 -0.000064738 0.000021640 -0.000169327 85 6 0.000031409 -0.000024605 -0.000016772 86 1 -0.000006225 0.000009504 0.000007715 87 1 -0.000005139 0.000002020 -0.000002881 88 1 0.000000505 -0.000002981 0.000002914 89 6 -0.000069338 0.000034640 -0.000033282 90 1 -0.000000851 -0.000011292 0.000010586 91 1 0.000014412 0.000002214 0.000008401 92 1 0.000011410 -0.000009917 0.000006085 93 19 0.000212106 0.000097286 -0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246138 RMS 0.000075038 Leave Link 716 at Thu Oct 23 10:56:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214014 RMS 0.000034017 Search for a local minimum. Step number 50 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34017D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 DE= -7.84D-06 DEPred=-5.46D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 4.3261D+00 1.5045D-01 Trust test= 1.44D+00 RLast= 5.01D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 ITU= -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 ITU= 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00072 0.00106 0.00252 0.00330 0.00356 Eigenvalues --- 0.00414 0.00513 0.00542 0.00581 0.00688 Eigenvalues --- 0.00736 0.00815 0.00916 0.00991 0.01110 Eigenvalues --- 0.01170 0.01208 0.01269 0.01359 0.01402 Eigenvalues --- 0.01474 0.01508 0.01530 0.01539 0.01570 Eigenvalues --- 0.01587 0.01625 0.01638 0.01683 0.01712 Eigenvalues --- 0.01752 0.01788 0.01926 0.02018 0.02219 Eigenvalues --- 0.02232 0.02271 0.02322 0.02352 0.02578 Eigenvalues --- 0.02798 0.02932 0.03012 0.03078 0.03229 Eigenvalues --- 0.03407 0.03534 0.03668 0.03817 0.03949 Eigenvalues --- 0.04062 0.04148 0.04341 0.04405 0.04450 Eigenvalues --- 0.04588 0.04633 0.04681 0.04715 0.04796 Eigenvalues --- 0.04810 0.04841 0.04911 0.04939 0.05034 Eigenvalues --- 0.05083 0.05208 0.05238 0.05341 0.05425 Eigenvalues --- 0.05500 0.05531 0.05612 0.05665 0.05716 Eigenvalues --- 0.05775 0.05927 0.06013 0.06176 0.06231 Eigenvalues --- 0.06304 0.06477 0.06535 0.06648 0.06685 Eigenvalues --- 0.06821 0.06902 0.06998 0.07042 0.07110 Eigenvalues --- 0.07146 0.07234 0.07325 0.07360 0.07476 Eigenvalues --- 0.07546 0.07637 0.07854 0.07946 0.08009 Eigenvalues --- 0.08082 0.08171 0.08461 0.08762 0.08882 Eigenvalues --- 0.09188 0.09664 0.09930 0.10304 0.10358 Eigenvalues --- 0.10371 0.10553 0.10790 0.10802 0.10949 Eigenvalues --- 0.11131 0.11272 0.11601 0.12143 0.12595 Eigenvalues --- 0.12714 0.13169 0.13595 0.13896 0.14553 Eigenvalues --- 0.14849 0.15053 0.15361 0.15611 0.15885 Eigenvalues --- 0.15969 0.15986 0.15995 0.16000 0.16005 Eigenvalues --- 0.16008 0.16012 0.16027 0.16032 0.16049 Eigenvalues --- 0.16063 0.16099 0.16129 0.16288 0.16428 Eigenvalues --- 0.16852 0.16999 0.17282 0.17320 0.17513 Eigenvalues --- 0.17959 0.17988 0.18238 0.18623 0.19182 Eigenvalues --- 0.19519 0.19789 0.20074 0.20438 0.20979 Eigenvalues --- 0.21104 0.21861 0.22166 0.23209 0.23893 Eigenvalues --- 0.24528 0.24779 0.24971 0.25019 0.25079 Eigenvalues --- 0.25204 0.25430 0.25818 0.25918 0.26003 Eigenvalues --- 0.26190 0.26523 0.26639 0.26745 0.26815 Eigenvalues --- 0.27161 0.27283 0.27515 0.27859 0.28319 Eigenvalues --- 0.28828 0.29006 0.29227 0.29567 0.30210 Eigenvalues --- 0.31350 0.31431 0.31470 0.31492 0.31545 Eigenvalues --- 0.31591 0.31629 0.31681 0.31756 0.31806 Eigenvalues --- 0.31836 0.31905 0.31933 0.31942 0.31964 Eigenvalues --- 0.32029 0.32043 0.32108 0.32453 0.33074 Eigenvalues --- 0.33603 0.33815 0.34011 0.34119 0.34162 Eigenvalues --- 0.34205 0.34209 0.34228 0.34234 0.34264 Eigenvalues --- 0.34281 0.34386 0.34458 0.34496 0.35042 Eigenvalues --- 0.35147 0.37516 0.38695 0.40036 0.40123 Eigenvalues --- 0.40255 0.40655 0.41119 0.41596 0.41854 Eigenvalues --- 0.42532 0.42703 0.42753 0.43119 0.43342 Eigenvalues --- 0.43745 0.44196 0.44437 0.44705 0.45032 Eigenvalues --- 0.45345 0.45579 0.45621 0.46096 0.46817 Eigenvalues --- 0.48893 0.49478 0.51742 0.53687 0.53952 Eigenvalues --- 0.54526 0.54917 0.55913 0.56351 0.56936 Eigenvalues --- 0.57364 0.57639 0.57744 0.57936 0.58083 Eigenvalues --- 0.58173 0.70968 0.81302 0.89610 0.95204 Eigenvalues --- 0.96920 0.98009 1.01185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.58017629D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.70D-05 SmlDif= 1.00D-05 RMS Error= 0.1188726113D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.52144 -0.13151 -0.67489 0.07263 0.21233 Iteration 1 RMS(Cart)= 0.00917507 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ITry= 1 IFail=0 DXMaxC= 4.57D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53660 -0.00001 0.00004 0.00000 0.00004 2.53664 R2 2.58884 -0.00003 0.00010 -0.00011 -0.00001 2.58882 R3 2.85182 0.00003 0.00007 0.00007 0.00013 2.85195 R4 2.89714 0.00007 0.00013 0.00002 0.00015 2.89729 R5 2.06621 0.00001 -0.00004 0.00000 -0.00004 2.06618 R6 2.69960 0.00002 0.00011 -0.00006 0.00005 2.69965 R7 2.65964 -0.00003 0.00029 -0.00003 0.00026 2.65990 R8 2.89760 0.00000 -0.00005 0.00005 0.00000 2.89759 R9 2.07338 -0.00001 -0.00005 0.00002 -0.00002 2.07335 R10 2.69562 -0.00010 -0.00011 -0.00006 -0.00017 2.69545 R11 2.84690 0.00002 -0.00002 0.00007 0.00005 2.84695 R12 2.07790 0.00002 -0.00001 0.00004 0.00003 2.07793 R13 2.70317 -0.00004 0.00019 -0.00007 0.00012 2.70329 R14 2.04872 0.00001 -0.00001 0.00003 0.00002 2.04874 R15 5.82799 0.00008 0.00245 0.00469 0.00714 5.83513 R16 2.69743 -0.00004 0.00011 -0.00002 0.00008 2.69752 R17 5.27413 0.00006 -0.00215 0.00218 0.00002 5.27415 R18 1.83878 0.00004 0.00003 -0.00003 0.00000 1.83879 R19 1.83353 0.00003 0.00005 0.00000 0.00005 1.83358 R20 2.55081 -0.00001 0.00008 -0.00007 0.00000 2.55082 R21 2.28111 0.00000 0.00013 -0.00003 0.00010 2.28121 R22 2.71658 0.00003 -0.00027 0.00009 -0.00019 2.71639 R23 10.37088 -0.00001 0.00723 0.00622 0.01346 10.38434 R24 2.06678 0.00001 0.00005 0.00001 0.00006 2.06684 R25 2.06348 0.00000 0.00004 0.00000 0.00003 2.06351 R26 2.06483 0.00004 0.00004 -0.00005 -0.00001 2.06481 R27 8.99088 0.00007 0.00959 0.00945 0.01904 9.00992 R28 2.91458 0.00008 0.00021 0.00011 0.00032 2.91490 R29 2.06625 -0.00002 -0.00006 0.00000 -0.00006 2.06620 R30 2.69831 -0.00001 0.00036 -0.00009 0.00026 2.69857 R31 2.88429 -0.00004 -0.00002 -0.00008 -0.00010 2.88420 R32 2.89616 0.00006 0.00021 0.00010 0.00031 2.89647 R33 2.07297 0.00003 0.00016 0.00002 0.00018 2.07315 R34 2.69843 -0.00013 -0.00037 -0.00001 -0.00037 2.69806 R35 2.67336 -0.00009 -0.00017 -0.00007 -0.00024 2.67313 R36 2.93991 -0.00001 -0.00005 0.00009 0.00004 2.93995 R37 2.08082 -0.00001 -0.00006 -0.00001 -0.00007 2.08075 R38 2.66836 0.00005 0.00019 0.00004 0.00023 2.66859 R39 2.92200 0.00004 -0.00003 0.00026 0.00023 2.92223 R40 2.07740 0.00001 0.00004 0.00001 0.00004 2.07744 R41 2.67166 -0.00010 -0.00013 -0.00005 -0.00018 2.67148 R42 2.07152 -0.00001 -0.00001 0.00001 0.00000 2.07153 R43 5.48017 0.00003 -0.00215 -0.00233 -0.00448 5.47570 R44 2.71170 -0.00018 0.00011 -0.00011 0.00000 2.71170 R45 1.85940 -0.00004 -0.00021 0.00003 -0.00018 1.85923 R46 1.83317 0.00000 -0.00001 -0.00001 -0.00002 1.83315 R47 2.50602 -0.00006 -0.00007 -0.00005 -0.00012 2.50590 R48 2.31111 0.00012 0.00005 0.00005 0.00010 2.31120 R49 2.73968 0.00003 -0.00008 0.00008 0.00000 2.73968 R50 2.91372 0.00000 -0.00012 0.00008 -0.00004 2.91368 R51 2.06888 -0.00001 -0.00001 -0.00001 -0.00001 2.06887 R52 2.70539 0.00003 0.00028 -0.00004 0.00023 2.70563 R53 2.90669 -0.00003 0.00003 -0.00008 -0.00005 2.90664 R54 2.93608 0.00008 0.00031 0.00008 0.00039 2.93647 R55 2.06713 0.00001 0.00013 0.00000 0.00013 2.06726 R56 2.73248 0.00004 0.00013 0.00006 0.00019 2.73268 R57 2.63425 -0.00015 -0.00032 -0.00016 -0.00048 2.63378 R58 2.89670 -0.00001 0.00005 -0.00002 0.00003 2.89673 R59 2.07815 -0.00002 -0.00007 0.00001 -0.00006 2.07809 R60 2.66336 0.00005 -0.00006 0.00005 0.00000 2.66336 R61 2.94601 0.00005 -0.00004 0.00008 0.00004 2.94605 R62 2.06442 0.00002 0.00008 0.00000 0.00008 2.06449 R63 2.70280 -0.00007 -0.00014 0.00000 -0.00015 2.70265 R64 2.05104 0.00000 0.00004 0.00005 0.00009 2.05113 R65 2.71103 -0.00006 -0.00027 -0.00012 -0.00039 2.71064 R66 1.85325 0.00000 0.00004 -0.00002 0.00002 1.85327 R67 1.83704 -0.00001 -0.00004 0.00001 -0.00002 1.83701 R68 2.50034 0.00003 -0.00011 0.00007 -0.00004 2.50030 R69 2.31652 -0.00021 0.00000 -0.00008 -0.00009 2.31644 R70 2.73894 -0.00011 0.00001 -0.00010 -0.00009 2.73885 R71 2.05974 -0.00001 0.00001 -0.00001 -0.00001 2.05973 R72 2.05631 -0.00003 -0.00013 0.00004 -0.00010 2.05622 R73 2.06147 0.00007 0.00013 0.00002 0.00015 2.06162 R74 2.90805 0.00005 -0.00021 0.00007 -0.00014 2.90791 R75 2.06966 0.00000 -0.00011 0.00004 -0.00006 2.06960 R76 2.69388 0.00000 0.00085 -0.00004 0.00081 2.69469 R77 2.89250 0.00000 -0.00020 0.00011 -0.00009 2.89241 R78 2.90703 0.00005 -0.00006 0.00010 0.00004 2.90707 R79 2.06889 0.00001 0.00005 0.00002 0.00006 2.06895 R80 2.67987 0.00002 0.00048 0.00000 0.00047 2.68034 R81 2.67106 -0.00012 -0.00037 -0.00012 -0.00049 2.67057 R82 2.91703 -0.00007 -0.00013 -0.00013 -0.00026 2.91677 R83 2.06910 -0.00001 -0.00004 -0.00001 -0.00006 2.06904 R84 2.66340 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-0.00031 0.00543 -3.05010 D303 3.12861 0.00002 0.00096 0.00025 0.00121 3.12981 D304 0.00499 0.00000 0.00087 0.00016 0.00102 0.00601 D305 1.04693 -0.00001 -0.00118 -0.00114 -0.00232 1.04462 D306 3.13470 -0.00001 -0.00115 -0.00109 -0.00224 3.13246 D307 -1.06050 0.00000 -0.00120 -0.00112 -0.00232 -1.06283 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.045689 0.001800 NO RMS Displacement 0.009184 0.001200 NO Predicted change in Energy=-4.056412D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 10:56:20 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.162177 0.865065 1.494885 2 6 0 -5.313651 -0.125678 -0.490255 3 6 0 -6.016265 0.986263 -1.278014 4 6 0 -7.390710 1.227297 -0.642453 5 6 0 -7.267883 1.281893 0.858081 6 1 0 -6.182119 0.657084 -2.311415 7 1 0 -7.777554 2.186871 -1.014838 8 1 0 -8.097070 1.676335 1.434478 9 1 0 -5.892173 -1.053456 -0.487690 10 8 0 -5.089057 0.305326 0.853123 11 8 0 -3.995444 -0.323518 -0.942365 12 8 0 -5.249373 2.188039 -1.231731 13 1 0 -4.622655 2.172489 -1.975908 14 8 0 -8.201925 0.142267 -1.101831 15 1 0 -9.008236 0.104769 -0.563388 16 6 0 -5.945806 0.838529 2.988244 17 8 0 -6.578681 1.745732 3.761873 18 8 0 -5.265327 -0.022226 3.491525 19 6 0 -6.880222 3.088032 3.345249 20 1 0 -7.954624 3.192931 3.169494 21 1 0 -6.589518 3.735071 4.175441 22 1 0 -6.330747 3.369480 2.443720 23 6 0 -2.388612 -0.684936 -2.585851 24 6 0 -1.416979 -1.370799 -0.468762 25 6 0 -1.899108 -2.754037 -0.919881 26 6 0 -3.362759 -2.666655 -1.439943 27 6 0 -3.687696 -1.254474 -1.979798 28 1 0 -1.950802 -1.404679 -3.282830 29 1 0 -1.889513 -3.406225 -0.032778 30 1 0 -3.426997 -3.366606 -2.285210 31 1 0 -4.495439 -1.304035 -2.719233 32 1 0 -2.045948 -1.042065 0.367830 33 8 0 -1.489629 -0.400311 -1.513437 34 8 0 -0.098572 -1.425073 0.040973 35 8 0 -1.091782 -3.268208 -1.958171 36 1 0 -0.187959 -3.420221 -1.600433 37 8 0 -4.326106 -2.947786 -0.444230 38 1 0 -4.291770 -3.893801 -0.232350 39 6 0 -2.661754 0.632351 -3.306677 40 8 0 -2.799737 0.432131 -4.610260 41 8 0 -2.792110 1.716488 -2.755794 42 6 0 1.802932 -0.057531 0.426430 43 6 0 3.763206 -1.415481 0.270598 44 6 0 3.351211 -1.564140 -1.220312 45 6 0 1.861201 -1.898628 -1.353407 46 6 0 0.995925 -0.807849 -0.652030 47 1 0 2.407429 0.716335 -0.057610 48 1 0 3.938782 -2.391772 -1.643484 49 1 0 1.619740 -1.924462 -2.418557 50 1 0 0.632395 -0.090195 -1.380685 51 1 0 4.062044 -2.374041 0.704849 52 8 0 2.660915 -0.984053 1.101227 53 8 0 4.799798 -0.485092 0.319070 54 8 0 3.546724 -0.368717 -1.940806 55 1 0 4.498316 -0.140234 -1.877120 56 8 0 1.569464 -3.208846 -0.859817 57 1 0 1.384952 -3.128814 0.091256 58 6 0 0.786762 0.682274 1.312952 59 8 0 0.619498 0.521698 2.615578 60 8 0 0.062581 1.486004 0.736600 61 6 0 1.281725 -0.433463 3.481431 62 1 0 0.657001 -0.461879 4.374141 63 1 0 1.330178 -1.416886 3.018289 64 1 0 2.277781 -0.075215 3.745495 65 6 0 7.153098 -0.074572 0.358705 66 6 0 6.883959 1.955490 1.572031 67 6 0 5.712248 1.401291 2.400584 68 6 0 5.809479 -0.135682 2.503585 69 6 0 5.977980 -0.739794 1.096596 70 1 0 8.078898 -0.324383 0.887776 71 1 0 4.787495 1.654896 1.872095 72 1 0 6.687450 -0.397042 3.104333 73 1 0 6.145084 -1.822880 1.177022 74 1 0 6.729567 3.016811 1.351932 75 8 0 6.980060 1.339554 0.297990 76 8 0 8.043225 1.758872 2.355989 77 1 0 8.770535 2.274857 1.972852 78 8 0 5.639343 2.039445 3.655189 79 1 0 6.526813 1.980996 4.049040 80 8 0 4.700588 -0.718950 3.159120 81 1 0 3.920730 -0.569126 2.595151 82 6 0 7.273467 -0.554637 -1.089667 83 8 0 8.392082 -1.270393 -1.252887 84 8 0 6.469231 -0.344343 -1.976160 85 6 0 8.620074 -1.798548 -2.578152 86 1 0 8.680043 -0.982735 -3.301640 87 1 0 9.566758 -2.333409 -2.515670 88 1 0 7.809557 -2.474526 -2.860803 89 6 0 -3.119585 1.586680 -5.426692 90 1 0 -3.129462 1.216601 -6.450149 91 1 0 -4.099423 1.982454 -5.149404 92 1 0 -2.357562 2.356963 -5.295499 93 19 0 -2.499166 1.798761 0.080639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941498 0.0244131 0.0219429 Leave Link 202 at Thu Oct 23 10:56:20 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8798.3706680538 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 10:56:20 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 778 788 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 10:56:23 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 10:56:23 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000460 0.000299 -0.000598 Rot= 1.000000 -0.000002 -0.000045 0.000010 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85483675318 Leave Link 401 at Thu Oct 23 10:56:41 2014, MaxMem= 1048576000 cpu: 140.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07509507827 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07509507827 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.29D-03 OVMax= 1.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -3496.07540035072 Delta-E= -0.000305272446 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07540035072 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 1.74D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.106D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=2.74D-04 DE=-3.05D-04 OVMax= 5.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.28D-06 CP: 1.00D+00 1.08D+00 E= -3496.07540096911 Delta-E= -0.000000618396 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07540096911 IErMin= 2 ErrMin= 2.33D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.636D+00 0.411D+00 Coeff: -0.464D-01 0.636D+00 0.411D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.38D-04 DE=-6.18D-07 OVMax= 4.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.09D+00 5.03D-01 E= -3496.07540402428 Delta-E= -0.000003055164 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07540402428 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.206D+00 0.219D+00 0.592D+00 Coeff: -0.165D-01 0.206D+00 0.219D+00 0.592D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=8.18D-05 DE=-3.06D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.09D+00 5.30D-01 7.25D-01 E= -3496.07540416015 Delta-E= -0.000000135869 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07540416015 IErMin= 5 ErrMin= 7.27D-06 ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-02 0.548D-01 0.909D-01 0.390D+00 0.469D+00 Coeff: -0.486D-02 0.548D-01 0.909D-01 0.390D+00 0.469D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.17D-05 DE=-1.36D-07 OVMax= 4.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.09D+00 5.41D-01 8.03D-01 6.08D-01 E= -3496.07540421065 Delta-E= -0.000000050508 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07540421065 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-03 0.435D-02 0.215D-01 0.126D+00 0.225D+00 0.624D+00 Coeff: -0.606D-03 0.435D-02 0.215D-01 0.126D+00 0.225D+00 0.624D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=8.19D-06 DE=-5.05D-08 OVMax= 9.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.09D+00 5.45D-01 8.14D-01 6.36D-01 CP: 7.07D-01 E= -3496.07540421222 Delta-E= -0.000000001572 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07540421222 IErMin= 7 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.430D-02 0.184D-02 0.278D-01 0.780D-01 0.376D+00 Coeff-Com: 0.520D+00 Coeff: 0.219D-03-0.430D-02 0.184D-02 0.278D-01 0.780D-01 0.376D+00 Coeff: 0.520D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=4.33D-06 DE=-1.57D-09 OVMax= 8.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.09D+00 5.45D-01 8.14D-01 6.50D-01 CP: 7.69D-01 5.99D-01 E= -3496.07540421295 Delta-E= -0.000000000722 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07540421295 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.308D-02-0.110D-02 0.390D-02 0.237D-01 0.161D+00 Coeff-Com: 0.310D+00 0.505D+00 Coeff: 0.192D-03-0.308D-02-0.110D-02 0.390D-02 0.237D-01 0.161D+00 Coeff: 0.310D+00 0.505D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.44D-06 DE=-7.22D-10 OVMax= 3.74D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.09D+00 5.45D-01 8.16D-01 6.51D-01 CP: 7.82D-01 6.52D-01 6.26D-01 E= -3496.07540421279 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07540421295 IErMin= 9 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-04-0.978D-03-0.851D-03-0.212D-02 0.712D-03 0.285D-01 Coeff-Com: 0.864D-01 0.278D+00 0.611D+00 Coeff: 0.678D-04-0.978D-03-0.851D-03-0.212D-02 0.712D-03 0.285D-01 Coeff: 0.864D-01 0.278D+00 0.611D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=3.80D-07 DE= 1.53D-10 OVMax= 8.38D-07 SCF Done: E(RB3LYP) = -3496.07540421 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0075 KE= 3.470080403198D+03 PE=-2.576909560159D+04 EE= 1.000456912612D+04 Leave Link 502 at Thu Oct 23 11:00:21 2014, MaxMem= 1048576000 cpu: 1754.8 (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 11:00:22 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:00:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:01:35 2014, MaxMem= 1048576000 cpu: 579.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.80335972D+00 6.30762897D-01-2.31061365D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108629 -0.000009786 -0.000061818 2 6 0.000069816 0.000034676 -0.000046115 3 6 0.000018788 0.000052636 0.000003591 4 6 -0.000066007 -0.000072961 -0.000084971 5 6 0.000060687 0.000016669 0.000014737 6 1 -0.000001681 0.000003287 0.000003686 7 1 0.000007147 0.000014507 0.000022451 8 1 -0.000001551 -0.000021365 0.000008566 9 1 -0.000011194 -0.000004655 0.000005492 10 8 -0.000021414 0.000069519 0.000026582 11 8 -0.000131188 -0.000206898 0.000087622 12 8 -0.000001945 -0.000044109 0.000004498 13 1 -0.000009962 0.000010513 -0.000034009 14 8 0.000087919 -0.000011618 0.000089305 15 1 -0.000046232 0.000055228 -0.000047698 16 6 -0.000013035 -0.000190510 0.000100405 17 8 0.000116104 -0.000026695 -0.000026898 18 8 -0.000000137 0.000066995 -0.000021561 19 6 0.000010479 0.000026088 -0.000007958 20 1 0.000002991 -0.000004473 -0.000002236 21 1 0.000002873 -0.000006046 0.000002860 22 1 -0.000107411 0.000081693 -0.000008908 23 6 0.000094652 0.000074678 0.000020378 24 6 0.000042498 0.000057001 0.000037816 25 6 0.000007175 -0.000016275 -0.000015573 26 6 -0.000043829 -0.000016178 0.000070845 27 6 -0.000017894 0.000106984 -0.000029794 28 1 -0.000005855 -0.000004456 -0.000000270 29 1 -0.000009327 0.000005571 -0.000005396 30 1 0.000012892 0.000005936 -0.000006470 31 1 0.000003698 -0.000015750 0.000011425 32 1 -0.000013267 -0.000040749 -0.000000774 33 8 -0.000107605 -0.000132100 -0.000032429 34 8 0.000081203 0.000183790 -0.000012430 35 8 0.000010099 0.000011146 -0.000012668 36 1 0.000004384 -0.000013888 0.000031074 37 8 0.000036998 0.000034610 -0.000038935 38 1 -0.000009937 -0.000000663 0.000000580 39 6 -0.000029002 -0.000110954 -0.000084524 40 8 0.000037809 -0.000018171 0.000036053 41 8 0.000002812 0.000047354 0.000074322 42 6 0.000112378 0.000046031 0.000107634 43 6 0.000122046 0.000050821 0.000027828 44 6 -0.000051808 -0.000070207 -0.000034299 45 6 0.000081676 -0.000056016 -0.000007227 46 6 -0.000254210 -0.000139313 0.000014408 47 1 -0.000018395 -0.000017975 -0.000011991 48 1 0.000005373 0.000016841 0.000013391 49 1 0.000002839 0.000012423 -0.000003623 50 1 0.000018654 0.000018267 0.000010395 51 1 -0.000006980 0.000009502 0.000001877 52 8 -0.000035469 -0.000032031 -0.000047452 53 8 -0.000113996 0.000036315 0.000064771 54 8 0.000022525 0.000046277 0.000007814 55 1 -0.000006585 -0.000023447 -0.000018281 56 8 -0.000001759 0.000026047 -0.000023057 57 1 -0.000025153 -0.000000783 0.000003512 58 6 -0.000045041 0.000207228 -0.000210736 59 8 -0.000029001 -0.000115235 0.000114629 60 8 0.000088588 -0.000104538 0.000069547 61 6 -0.000090544 0.000047264 -0.000055521 62 1 0.000006571 -0.000005592 -0.000001331 63 1 0.000018152 -0.000010007 0.000008035 64 1 0.000032582 -0.000009453 -0.000014213 65 6 0.000018505 0.000292956 -0.000063737 66 6 0.000033936 0.000007545 -0.000034246 67 6 -0.000034878 -0.000089262 -0.000037796 68 6 -0.000020295 0.000055448 0.000001772 69 6 -0.000022512 -0.000084227 -0.000024653 70 1 -0.000005771 -0.000030476 0.000003081 71 1 0.000013762 0.000013403 -0.000009956 72 1 0.000002744 0.000009602 0.000003301 73 1 0.000021257 0.000009996 -0.000019467 74 1 -0.000011962 -0.000010388 0.000001066 75 8 0.000056108 -0.000147881 0.000053285 76 8 -0.000011864 -0.000014487 -0.000030821 77 1 -0.000003058 0.000017673 0.000017258 78 8 -0.000009585 0.000018767 0.000048282 79 1 0.000024683 0.000009664 -0.000006333 80 8 0.000004018 -0.000015406 -0.000013421 81 1 -0.000011710 0.000003299 0.000014062 82 6 0.000069027 -0.000191370 0.000111944 83 8 -0.000054740 0.000051869 -0.000009296 84 8 -0.000045564 0.000060091 -0.000075613 85 6 0.000010584 -0.000016726 -0.000012249 86 1 -0.000003652 0.000001801 0.000001273 87 1 -0.000003194 0.000000231 -0.000002129 88 1 -0.000000362 0.000000291 0.000001008 89 6 -0.000048819 0.000034953 -0.000025771 90 1 -0.000003597 -0.000004885 0.000005081 91 1 0.000012036 0.000002025 0.000005367 92 1 0.000009228 -0.000010344 -0.000000564 93 19 0.000229314 0.000102836 0.000012308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292956 RMS 0.000060261 Leave Link 716 at Thu Oct 23 11:01:35 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 0.000153733 RMS 0.000027619 Search for a local minimum. Step number 51 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27619D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 DE= -6.59D-06 DEPred=-4.06D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 4.3261D+00 1.2836D-01 Trust test= 1.62D+00 RLast= 4.28D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 ITU= 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00067 0.00118 0.00204 0.00335 0.00361 Eigenvalues --- 0.00392 0.00476 0.00523 0.00587 0.00681 Eigenvalues --- 0.00727 0.00810 0.00890 0.00991 0.01072 Eigenvalues --- 0.01175 0.01207 0.01257 0.01362 0.01395 Eigenvalues --- 0.01472 0.01508 0.01531 0.01551 0.01578 Eigenvalues --- 0.01587 0.01624 0.01638 0.01688 0.01708 Eigenvalues --- 0.01754 0.01834 0.01917 0.02010 0.02144 Eigenvalues --- 0.02227 0.02275 0.02323 0.02358 0.02573 Eigenvalues --- 0.02810 0.02881 0.03028 0.03048 0.03227 Eigenvalues --- 0.03424 0.03541 0.03660 0.03793 0.03950 Eigenvalues --- 0.04072 0.04147 0.04347 0.04398 0.04449 Eigenvalues --- 0.04584 0.04629 0.04680 0.04728 0.04803 Eigenvalues --- 0.04809 0.04845 0.04901 0.04949 0.05035 Eigenvalues --- 0.05095 0.05204 0.05217 0.05342 0.05413 Eigenvalues --- 0.05518 0.05541 0.05614 0.05659 0.05711 Eigenvalues --- 0.05784 0.05926 0.06017 0.06180 0.06232 Eigenvalues --- 0.06307 0.06469 0.06535 0.06644 0.06700 Eigenvalues --- 0.06819 0.06897 0.06991 0.07035 0.07087 Eigenvalues --- 0.07111 0.07237 0.07313 0.07359 0.07484 Eigenvalues --- 0.07543 0.07644 0.07875 0.07977 0.08012 Eigenvalues --- 0.08109 0.08241 0.08548 0.08748 0.08941 Eigenvalues --- 0.09192 0.09704 0.09913 0.10283 0.10358 Eigenvalues --- 0.10370 0.10511 0.10790 0.10802 0.10942 Eigenvalues --- 0.11184 0.11336 0.11607 0.12141 0.12581 Eigenvalues --- 0.12758 0.13169 0.13629 0.13911 0.14528 Eigenvalues --- 0.14914 0.15106 0.15329 0.15637 0.15871 Eigenvalues --- 0.15971 0.15982 0.15998 0.15999 0.16004 Eigenvalues --- 0.16008 0.16016 0.16024 0.16033 0.16047 Eigenvalues --- 0.16064 0.16082 0.16170 0.16266 0.16425 Eigenvalues --- 0.16904 0.16944 0.17229 0.17375 0.17555 Eigenvalues --- 0.17927 0.18001 0.18278 0.18625 0.19237 Eigenvalues --- 0.19449 0.19749 0.20073 0.20444 0.20987 Eigenvalues --- 0.21232 0.21998 0.22103 0.23186 0.23949 Eigenvalues --- 0.24568 0.24779 0.24988 0.25024 0.25098 Eigenvalues --- 0.25226 0.25425 0.25807 0.25910 0.26014 Eigenvalues --- 0.26204 0.26486 0.26532 0.26747 0.26850 Eigenvalues --- 0.27091 0.27205 0.27520 0.27817 0.28204 Eigenvalues --- 0.28831 0.28850 0.29269 0.29587 0.30249 Eigenvalues --- 0.31300 0.31430 0.31467 0.31492 0.31550 Eigenvalues --- 0.31589 0.31631 0.31678 0.31762 0.31806 Eigenvalues --- 0.31824 0.31904 0.31938 0.31949 0.31977 Eigenvalues --- 0.32029 0.32042 0.32108 0.32505 0.33166 Eigenvalues --- 0.33675 0.33918 0.34012 0.34119 0.34168 Eigenvalues --- 0.34181 0.34206 0.34225 0.34235 0.34253 Eigenvalues --- 0.34279 0.34383 0.34464 0.34637 0.34920 Eigenvalues --- 0.35152 0.37549 0.38881 0.40065 0.40247 Eigenvalues --- 0.40577 0.40708 0.41074 0.41608 0.41919 Eigenvalues --- 0.42445 0.42707 0.42888 0.43121 0.43304 Eigenvalues --- 0.43737 0.44084 0.44414 0.44514 0.45102 Eigenvalues --- 0.45346 0.45611 0.45645 0.45798 0.46321 Eigenvalues --- 0.48805 0.49469 0.51686 0.53430 0.53992 Eigenvalues --- 0.54846 0.55052 0.55839 0.56385 0.56876 Eigenvalues --- 0.57384 0.57641 0.57730 0.57934 0.58088 Eigenvalues --- 0.58168 0.72209 0.81439 0.91597 0.95136 Eigenvalues --- 0.96762 0.96917 1.01327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.12908691D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.52D-05 SmlDif= 1.00D-05 RMS Error= 0.1109400265D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.48429 -0.06042 -0.63054 0.01246 0.19422 Iteration 1 RMS(Cart)= 0.00890843 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 ITry= 1 IFail=0 DXMaxC= 5.00D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 -0.00003 0.00002 -0.00001 0.00001 2.53665 R2 2.58882 -0.00002 0.00003 -0.00006 -0.00004 2.58878 R3 2.85195 0.00004 0.00021 0.00001 0.00021 2.85216 R4 2.89729 0.00001 0.00014 -0.00006 0.00008 2.89737 R5 2.06618 0.00001 -0.00001 0.00003 0.00002 2.06620 R6 2.69965 0.00000 0.00007 -0.00010 -0.00003 2.69961 R7 2.65990 -0.00009 0.00016 -0.00007 0.00009 2.65998 R8 2.89759 -0.00001 -0.00006 0.00005 0.00000 2.89759 R9 2.07335 0.00000 -0.00003 0.00000 -0.00003 2.07332 R10 2.69545 -0.00004 -0.00020 0.00001 -0.00019 2.69525 R11 2.84695 0.00003 0.00011 0.00007 0.00017 2.84712 R12 2.07793 0.00000 0.00002 0.00000 0.00002 2.07795 R13 2.70329 -0.00007 0.00003 -0.00005 -0.00003 2.70326 R14 2.04874 0.00000 -0.00002 0.00001 -0.00001 2.04872 R15 5.83513 0.00007 0.00469 0.00508 0.00976 5.84489 R16 2.69752 -0.00005 0.00001 -0.00005 -0.00004 2.69748 R17 5.27415 0.00009 0.00055 0.00280 0.00335 5.27750 R18 1.83879 0.00002 0.00004 -0.00002 0.00001 1.83880 R19 1.83358 0.00001 0.00006 0.00001 0.00007 1.83365 R20 2.55082 -0.00001 0.00008 -0.00004 0.00003 2.55085 R21 2.28121 -0.00006 0.00007 -0.00002 0.00005 2.28125 R22 2.71639 0.00008 -0.00013 0.00011 -0.00002 2.71638 R23 10.38434 -0.00005 0.00833 0.00804 0.01637 10.40071 R24 2.06684 0.00000 0.00004 -0.00001 0.00004 2.06687 R25 2.06351 0.00000 0.00002 0.00001 0.00003 2.06354 R26 2.06481 0.00002 0.00000 -0.00002 -0.00002 2.06479 R27 9.00992 0.00008 0.01022 0.01124 0.02147 9.03138 R28 2.91490 0.00000 0.00029 -0.00001 0.00027 2.91517 R29 2.06620 0.00000 -0.00005 0.00004 -0.00002 2.06618 R30 2.69857 -0.00007 0.00014 -0.00011 0.00003 2.69861 R31 2.88420 -0.00005 -0.00015 -0.00007 -0.00023 2.88397 R32 2.89647 0.00000 0.00030 -0.00004 0.00026 2.89673 R33 2.07315 -0.00001 0.00015 -0.00002 0.00013 2.07328 R34 2.69806 -0.00007 -0.00046 0.00006 -0.00039 2.69766 R35 2.67313 -0.00009 -0.00030 0.00001 -0.00029 2.67284 R36 2.93995 0.00000 0.00000 0.00011 0.00010 2.94005 R37 2.08075 -0.00001 -0.00007 -0.00002 -0.00008 2.08067 R38 2.66859 0.00000 0.00021 -0.00004 0.00016 2.66876 R39 2.92223 -0.00001 0.00009 -0.00003 0.00006 2.92228 R40 2.07744 0.00000 0.00004 0.00000 0.00004 2.07748 R41 2.67148 -0.00006 -0.00022 -0.00002 -0.00024 2.67124 R42 2.07153 -0.00001 -0.00002 -0.00001 -0.00003 2.07150 R43 5.47570 -0.00002 -0.00157 -0.00188 -0.00344 5.47225 R44 2.71170 -0.00015 -0.00026 -0.00001 -0.00028 2.71142 R45 1.85923 0.00002 -0.00018 0.00007 -0.00011 1.85912 R46 1.83315 0.00000 -0.00001 0.00000 -0.00001 1.83314 R47 2.50590 -0.00002 -0.00013 0.00001 -0.00012 2.50579 R48 2.31120 0.00008 0.00012 0.00001 0.00012 2.31133 R49 2.73968 0.00004 -0.00001 0.00006 0.00005 2.73973 R50 2.91368 0.00001 0.00012 0.00011 0.00022 2.91390 R51 2.06887 -0.00002 -0.00002 -0.00004 -0.00006 2.06881 R52 2.70563 -0.00003 0.00027 -0.00013 0.00013 2.70576 R53 2.90664 -0.00003 0.00000 -0.00007 -0.00007 2.90657 R54 2.93647 0.00004 0.00036 0.00010 0.00046 2.93693 R55 2.06726 -0.00001 0.00012 -0.00003 0.00009 2.06735 R56 2.73268 -0.00001 0.00014 0.00001 0.00015 2.73282 R57 2.63378 -0.00008 -0.00051 -0.00003 -0.00055 2.63323 R58 2.89673 -0.00001 -0.00006 0.00004 -0.00002 2.89671 R59 2.07809 -0.00002 -0.00009 0.00000 -0.00009 2.07800 R60 2.66336 0.00003 -0.00002 0.00001 -0.00001 2.66335 R61 2.94605 0.00004 -0.00004 0.00019 0.00015 2.94621 R62 2.06449 0.00000 0.00007 -0.00002 0.00005 2.06455 R63 2.70265 -0.00003 -0.00019 0.00007 -0.00012 2.70253 R64 2.05113 0.00000 0.00008 0.00000 0.00008 2.05121 R65 2.71064 -0.00001 -0.00028 0.00000 -0.00029 2.71036 R66 1.85327 -0.00001 0.00000 0.00001 0.00002 1.85328 R67 1.83701 0.00001 -0.00001 0.00001 0.00000 1.83701 R68 2.50030 0.00007 -0.00006 0.00016 0.00010 2.50040 R69 2.31644 -0.00015 -0.00013 -0.00004 -0.00017 2.31627 R70 2.73885 -0.00007 -0.00012 -0.00002 -0.00014 2.73871 R71 2.05973 0.00000 -0.00001 0.00001 0.00000 2.05973 R72 2.05622 0.00001 -0.00012 0.00002 -0.00010 2.05612 R73 2.06162 0.00002 0.00017 -0.00002 0.00015 2.06177 R74 2.90791 0.00003 -0.00001 0.00005 0.00004 2.90795 R75 2.06960 0.00000 -0.00008 0.00002 -0.00006 2.06954 R76 2.69469 -0.00015 0.00050 -0.00020 0.00030 2.69499 R77 2.89241 0.00000 -0.00021 0.00008 -0.00013 2.89229 R78 2.90707 0.00003 0.00008 0.00003 0.00010 2.90718 R79 2.06895 -0.00001 0.00004 -0.00003 0.00001 2.06897 R80 2.68034 -0.00003 0.00037 0.00004 0.00041 2.68075 R81 2.67057 -0.00002 -0.00042 0.00001 -0.00041 2.67016 R82 2.91677 -0.00005 -0.00026 -0.00007 -0.00032 2.91644 R83 2.06904 0.00000 -0.00006 0.00000 -0.00006 2.06898 R84 2.66350 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0.00064 0.00105 3.13086 D304 0.00601 -0.00002 0.00056 0.00001 0.00057 0.00658 D305 1.04462 0.00000 -0.00112 -0.00098 -0.00210 1.04251 D306 3.13246 0.00000 -0.00111 -0.00091 -0.00202 3.13044 D307 -1.06283 0.00000 -0.00110 -0.00097 -0.00208 -1.06490 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.050016 0.001800 NO RMS Displacement 0.008920 0.001200 NO Predicted change in Energy=-3.629206D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:01:35 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.165849 0.858070 1.496740 2 6 0 -5.313524 -0.125807 -0.489876 3 6 0 -6.016479 0.987306 -1.275756 4 6 0 -7.392084 1.224622 -0.641311 5 6 0 -7.271490 1.274658 0.859654 6 1 0 -6.180737 0.660555 -2.310164 7 1 0 -7.779701 2.184885 -1.011143 8 1 0 -8.102317 1.665426 1.436179 9 1 0 -5.891052 -1.054220 -0.489794 10 8 0 -5.090798 0.302452 0.854673 11 8 0 -3.994664 -0.321600 -0.941110 12 8 0 -5.251138 2.189788 -1.225487 13 1 0 -4.624397 2.177470 -1.969715 14 8 0 -8.200884 0.139774 -1.105304 15 1 0 -9.012866 0.106003 -0.575134 16 6 0 -5.951234 0.826835 2.990375 17 8 0 -6.586690 1.729771 3.766903 18 8 0 -5.268322 -0.033533 3.491077 19 6 0 -6.892649 3.072281 3.354224 20 1 0 -7.967703 3.174509 3.180784 21 1 0 -6.602292 3.718154 4.185462 22 1 0 -6.345783 3.357508 2.452312 23 6 0 -2.386983 -0.677841 -2.585288 24 6 0 -1.416086 -1.367999 -0.469490 25 6 0 -1.896745 -2.750670 -0.924371 26 6 0 -3.360304 -2.662933 -1.444793 27 6 0 -3.686113 -1.249527 -1.980990 28 1 0 -1.948255 -1.396000 -3.283308 29 1 0 -1.887081 -3.404867 -0.038804 30 1 0 -3.423625 -3.360523 -2.292104 31 1 0 -4.493717 -1.297766 -2.720638 32 1 0 -2.046431 -1.042853 0.367555 33 8 0 -1.489129 -0.394934 -1.511452 34 8 0 -0.098371 -1.420365 0.041813 35 8 0 -1.088430 -3.261999 -1.963413 36 1 0 -0.185943 -3.417742 -1.604067 37 8 0 -4.323756 -2.947355 -0.450301 38 1 0 -4.289720 -3.894081 -0.241595 39 6 0 -2.660453 0.640581 -3.303654 40 8 0 -2.798047 0.443116 -4.607635 41 8 0 -2.791612 1.723517 -2.750457 42 6 0 1.804839 -0.055090 0.423938 43 6 0 3.763406 -1.415832 0.272738 44 6 0 3.351880 -1.568177 -1.218183 45 6 0 1.861422 -1.900508 -1.351543 46 6 0 0.997066 -0.807117 -0.652926 47 1 0 2.410980 0.716313 -0.061904 48 1 0 3.938368 -2.397986 -1.638471 49 1 0 1.620922 -1.927751 -2.416905 50 1 0 0.634652 -0.090605 -1.383322 51 1 0 4.061092 -2.373610 0.709622 52 8 0 2.660864 -0.981428 1.101616 53 8 0 4.800475 -0.486308 0.319275 54 8 0 3.550130 -0.375119 -1.941831 55 1 0 4.502576 -0.149709 -1.879867 56 8 0 1.567321 -3.209333 -0.855843 57 1 0 1.379365 -3.126865 0.094346 58 6 0 0.789479 0.688420 1.308222 59 8 0 0.620057 0.529466 2.610822 60 8 0 0.068125 1.493349 0.730188 61 6 0 1.279060 -0.425564 3.479153 62 1 0 0.652627 -0.451930 4.370726 63 1 0 1.327219 -1.409643 3.017494 64 1 0 2.275220 -0.068287 3.744459 65 6 0 7.154793 -0.080134 0.358868 66 6 0 6.888244 1.957802 1.559941 67 6 0 5.714287 1.410764 2.390173 68 6 0 5.808723 -0.125560 2.502482 69 6 0 5.977378 -0.738521 1.099267 70 1 0 8.079237 -0.328506 0.890913 71 1 0 4.790760 1.663058 1.858984 72 1 0 6.685926 -0.384898 3.105244 73 1 0 6.142267 -1.821433 1.186793 74 1 0 6.736052 3.018050 1.333212 75 8 0 6.984638 1.334103 0.289462 76 8 0 8.046053 1.763640 2.346267 77 1 0 8.774672 2.276498 1.961451 78 8 0 5.641035 2.056608 3.640913 79 1 0 6.527519 1.997589 4.036885 80 8 0 4.698490 -0.703031 3.160916 81 1 0 3.919798 -0.559055 2.593709 82 6 0 7.276433 -0.568518 -1.086544 83 8 0 8.394112 -1.286613 -1.244485 84 8 0 6.473820 -0.361765 -1.975487 85 6 0 8.623775 -1.821400 -2.566815 86 1 0 8.684130 -1.009203 -3.294320 87 1 0 9.570589 -2.355560 -2.500582 88 1 0 7.813835 -2.499160 -2.846848 89 6 0 -3.118957 1.599188 -5.421537 90 1 0 -3.128970 1.231198 -6.445736 91 1 0 -4.098901 1.993775 -5.142985 92 1 0 -2.357334 2.369636 -5.288976 93 19 0 -2.497454 1.801422 0.083825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942198 0.0243983 0.0219365 Leave Link 202 at Thu Oct 23 11:01:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.9203155215 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:01:35 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 778 788 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:01:38 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:01:38 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000736 0.000461 -0.000243 Rot= 1.000000 -0.000003 -0.000044 -0.000011 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85489716418 Leave Link 401 at Thu Oct 23 11:01:56 2014, MaxMem= 1048576000 cpu: 142.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07514291291 DIIS: error= 1.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07514291291 IErMin= 1 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=1.56D-03 OVMax= 1.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -3496.07540566369 Delta-E= -0.000262750780 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07540566369 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.106D+01 Coeff: -0.603D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=3.29D-04 DE=-2.63D-04 OVMax= 6.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 1.00D+00 1.08D+00 E= -3496.07540591552 Delta-E= -0.000000251830 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07540591552 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.645D+00 0.402D+00 Coeff: -0.473D-01 0.645D+00 0.402D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.55D-04 DE=-2.52D-07 OVMax= 4.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.09D+00 5.03D-01 E= -3496.07540907095 Delta-E= -0.000003155428 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07540907095 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.212D+00 0.208D+00 0.597D+00 Coeff: -0.172D-01 0.212D+00 0.208D+00 0.597D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=8.30D-05 DE=-3.16D-06 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 1.10D+00 5.25D-01 7.40D-01 E= -3496.07540918665 Delta-E= -0.000000115702 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07540918665 IErMin= 5 ErrMin= 6.74D-06 ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.540D-01 0.813D-01 0.390D+00 0.480D+00 Coeff: -0.491D-02 0.540D-01 0.813D-01 0.390D+00 0.480D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.06D-05 DE=-1.16D-07 OVMax= 4.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.10D+00 5.34D-01 8.23D-01 6.29D-01 E= -3496.07540923070 Delta-E= -0.000000044052 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07540923070 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03 0.317D-02 0.182D-01 0.129D+00 0.238D+00 0.613D+00 Coeff: -0.549D-03 0.317D-02 0.182D-01 0.129D+00 0.238D+00 0.613D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=1.07D-05 DE=-4.41D-08 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 1.00D+00 1.10D+00 5.38D-01 8.35D-01 6.56D-01 CP: 6.94D-01 E= -3496.07540923220 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07540923220 IErMin= 7 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-03-0.515D-02 0.644D-03 0.277D-01 0.822D-01 0.375D+00 Coeff-Com: 0.519D+00 Coeff: 0.280D-03-0.515D-02 0.644D-03 0.277D-01 0.822D-01 0.375D+00 Coeff: 0.519D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=4.33D-06 DE=-1.50D-09 OVMax= 8.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.10D+00 5.39D-01 8.36D-01 6.72D-01 CP: 7.57D-01 6.16D-01 E= -3496.07540923267 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07540923267 IErMin= 8 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-11 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.359D-02-0.165D-02 0.287D-02 0.240D-01 0.162D+00 Coeff-Com: 0.317D+00 0.499D+00 Coeff: 0.232D-03-0.359D-02-0.165D-02 0.287D-02 0.240D-01 0.162D+00 Coeff: 0.317D+00 0.499D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.45D-06 DE=-4.69D-10 OVMax= 3.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 1.10D+00 5.39D-01 8.37D-01 6.73D-01 CP: 7.76D-01 6.68D-01 6.45D-01 E= -3496.07540923289 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07540923289 IErMin= 9 ErrMin= 3.21D-08 ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 7.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-04-0.992D-03-0.905D-03-0.271D-02-0.450D-03 0.247D-01 Coeff-Com: 0.811D-01 0.252D+00 0.648D+00 Coeff: 0.716D-04-0.992D-03-0.905D-03-0.271D-02-0.450D-03 0.247D-01 Coeff: 0.811D-01 0.252D+00 0.648D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=3.55D-07 DE=-2.20D-10 OVMax= 6.81D-07 SCF Done: E(RB3LYP) = -3496.07540923 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0075 KE= 3.470080193597D+03 PE=-2.576820541182D+04 EE= 1.000412949347D+04 Leave Link 502 at Thu Oct 23 11:05:32 2014, MaxMem= 1048576000 cpu: 1722.9 (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 11:05:33 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:05:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:06:46 2014, MaxMem= 1048576000 cpu: 578.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.81350329D+00 6.26481592D-01-2.31105086D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158849 -0.000035473 -0.000003233 2 6 0.000102065 0.000057605 0.000027028 3 6 0.000005241 -0.000042430 0.000007321 4 6 -0.000064415 -0.000041534 -0.000076167 5 6 0.000065363 0.000003522 0.000017720 6 1 0.000002351 0.000005437 -0.000004782 7 1 0.000017500 0.000004614 0.000002635 8 1 -0.000011382 -0.000019303 0.000003898 9 1 -0.000028251 0.000008881 -0.000017669 10 8 0.000001599 0.000053584 -0.000029298 11 8 -0.000152527 -0.000172992 0.000062277 12 8 0.000054045 0.000016861 -0.000025087 13 1 -0.000029954 -0.000003135 -0.000016915 14 8 0.000036261 0.000023233 0.000100751 15 1 -0.000008507 0.000032196 -0.000039875 16 6 0.000144009 -0.000136418 0.000081477 17 8 0.000093585 -0.000040392 -0.000095938 18 8 -0.000070267 0.000050000 -0.000010596 19 6 -0.000016598 0.000040996 -0.000005176 20 1 0.000004830 -0.000011035 -0.000003022 21 1 0.000005688 -0.000013635 0.000002982 22 1 -0.000093316 0.000083966 0.000010141 23 6 0.000039075 0.000023577 0.000079255 24 6 -0.000087644 -0.000055119 0.000111097 25 6 0.000077543 0.000021795 -0.000044343 26 6 -0.000008109 0.000005286 0.000012979 27 6 0.000051034 0.000106412 -0.000047372 28 1 0.000001713 -0.000005781 -0.000010816 29 1 -0.000021743 -0.000005777 -0.000000896 30 1 0.000008998 -0.000003668 0.000010417 31 1 0.000002546 -0.000012338 -0.000000355 32 1 0.000021457 -0.000008266 -0.000021893 33 8 -0.000116146 -0.000047519 -0.000157209 34 8 0.000103104 0.000070096 0.000077867 35 8 -0.000051177 0.000019271 0.000005210 36 1 0.000039228 -0.000035757 0.000041306 37 8 -0.000012847 0.000007824 0.000003677 38 1 -0.000002284 -0.000003313 0.000001419 39 6 -0.000059923 0.000014075 0.000007443 40 8 0.000026058 -0.000043183 0.000013355 41 8 -0.000009936 -0.000000896 0.000031310 42 6 0.000116425 -0.000052152 0.000098162 43 6 -0.000022871 -0.000083328 -0.000012997 44 6 -0.000001560 -0.000023731 0.000075920 45 6 0.000075716 0.000005472 -0.000046060 46 6 -0.000133809 -0.000016382 -0.000021381 47 1 -0.000031024 0.000004905 -0.000005963 48 1 -0.000000387 -0.000000106 -0.000009374 49 1 0.000001885 0.000014071 0.000010752 50 1 0.000016458 0.000002102 0.000007729 51 1 -0.000002380 0.000027967 0.000004715 52 8 -0.000016075 0.000020178 -0.000063216 53 8 -0.000037431 0.000136854 -0.000003883 54 8 0.000050221 0.000011763 -0.000029615 55 1 -0.000027181 0.000008590 -0.000002516 56 8 -0.000039836 -0.000002543 -0.000006460 57 1 -0.000019721 -0.000004596 0.000013457 58 6 0.000075962 0.000178708 -0.000163130 59 8 -0.000102250 -0.000090728 0.000106505 60 8 0.000002962 -0.000072910 0.000019690 61 6 0.000026662 0.000075349 -0.000039154 62 1 0.000004581 -0.000001704 -0.000001048 63 1 -0.000006033 -0.000040181 -0.000019420 64 1 -0.000014558 -0.000029924 -0.000004331 65 6 -0.000027450 0.000403827 -0.000049012 66 6 -0.000073959 0.000021197 -0.000145774 67 6 0.000014208 -0.000013428 -0.000009229 68 6 -0.000025874 -0.000008265 -0.000000757 69 6 0.000020023 -0.000129316 0.000074138 70 1 0.000024687 -0.000044970 -0.000012128 71 1 0.000000986 -0.000004272 -0.000004857 72 1 -0.000003718 0.000029128 0.000019351 73 1 0.000015638 0.000020993 -0.000048715 74 1 -0.000004310 -0.000011197 0.000010327 75 8 0.000065092 -0.000209188 0.000129921 76 8 0.000054786 -0.000032487 0.000025346 77 1 -0.000000816 0.000014786 0.000006914 78 8 -0.000016293 -0.000006043 0.000014063 79 1 0.000025687 0.000016976 -0.000017538 80 8 -0.000022874 -0.000051191 -0.000075914 81 1 0.000019114 0.000042890 0.000040950 82 6 -0.000076714 -0.000158301 -0.000038741 83 8 0.000063844 0.000004117 0.000020977 84 8 -0.000039418 0.000050148 0.000052598 85 6 -0.000013560 -0.000007606 -0.000002688 86 1 -0.000000691 -0.000005633 -0.000003503 87 1 0.000000176 -0.000001785 0.000000441 88 1 -0.000000711 0.000001680 -0.000003772 89 6 -0.000021107 0.000025885 -0.000012246 90 1 -0.000006163 -0.000000234 -0.000001156 91 1 0.000005773 0.000001493 0.000002582 92 1 0.000006056 -0.000008780 -0.000007603 93 19 0.000202413 0.000080635 0.000026720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403827 RMS 0.000059366 Leave Link 716 at Thu Oct 23 11:06:46 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222222 RMS 0.000031376 Search for a local minimum. Step number 52 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31376D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 DE= -5.02D-06 DEPred=-3.63D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 4.3261D+00 1.3713D-01 Trust test= 1.38D+00 RLast= 4.57D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 ITU= 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00065 0.00107 0.00187 0.00324 0.00355 Eigenvalues --- 0.00370 0.00461 0.00525 0.00588 0.00672 Eigenvalues --- 0.00721 0.00802 0.00884 0.00987 0.01046 Eigenvalues --- 0.01182 0.01208 0.01256 0.01354 0.01385 Eigenvalues --- 0.01468 0.01508 0.01534 0.01539 0.01579 Eigenvalues --- 0.01585 0.01624 0.01636 0.01682 0.01704 Eigenvalues --- 0.01767 0.01823 0.01925 0.02045 0.02069 Eigenvalues --- 0.02227 0.02288 0.02330 0.02382 0.02557 Eigenvalues --- 0.02772 0.02859 0.02987 0.03047 0.03224 Eigenvalues --- 0.03462 0.03540 0.03620 0.03798 0.03953 Eigenvalues --- 0.04074 0.04144 0.04351 0.04403 0.04459 Eigenvalues --- 0.04586 0.04623 0.04687 0.04730 0.04803 Eigenvalues --- 0.04808 0.04852 0.04891 0.04950 0.05034 Eigenvalues --- 0.05086 0.05193 0.05218 0.05350 0.05410 Eigenvalues --- 0.05522 0.05537 0.05587 0.05665 0.05709 Eigenvalues --- 0.05799 0.05924 0.06014 0.06197 0.06232 Eigenvalues --- 0.06328 0.06443 0.06534 0.06654 0.06693 Eigenvalues --- 0.06843 0.06895 0.06991 0.07035 0.07066 Eigenvalues --- 0.07113 0.07237 0.07294 0.07359 0.07482 Eigenvalues --- 0.07560 0.07652 0.07842 0.07956 0.08014 Eigenvalues --- 0.08169 0.08258 0.08622 0.08749 0.09003 Eigenvalues --- 0.09191 0.09692 0.09896 0.10279 0.10359 Eigenvalues --- 0.10371 0.10476 0.10790 0.10803 0.10934 Eigenvalues --- 0.11171 0.11333 0.11613 0.12140 0.12564 Eigenvalues --- 0.12759 0.13168 0.13629 0.13899 0.14516 Eigenvalues --- 0.14913 0.15104 0.15301 0.15546 0.15862 Eigenvalues --- 0.15963 0.15983 0.15996 0.16002 0.16005 Eigenvalues --- 0.16007 0.16011 0.16022 0.16031 0.16045 Eigenvalues --- 0.16059 0.16067 0.16180 0.16345 0.16427 Eigenvalues --- 0.16797 0.16952 0.17148 0.17402 0.17554 Eigenvalues --- 0.17852 0.17993 0.18266 0.18632 0.19219 Eigenvalues --- 0.19416 0.19812 0.20073 0.20457 0.20969 Eigenvalues --- 0.21131 0.22009 0.22213 0.23190 0.23866 Eigenvalues --- 0.24548 0.24786 0.24991 0.25046 0.25139 Eigenvalues --- 0.25248 0.25435 0.25838 0.25942 0.26050 Eigenvalues --- 0.26129 0.26495 0.26539 0.26766 0.26859 Eigenvalues --- 0.26956 0.27238 0.27518 0.27670 0.28169 Eigenvalues --- 0.28840 0.28928 0.29287 0.29548 0.30183 Eigenvalues --- 0.31280 0.31428 0.31459 0.31492 0.31550 Eigenvalues --- 0.31614 0.31635 0.31679 0.31757 0.31809 Eigenvalues --- 0.31823 0.31905 0.31937 0.31948 0.31971 Eigenvalues --- 0.32028 0.32044 0.32109 0.32532 0.33201 Eigenvalues --- 0.33695 0.33905 0.34014 0.34125 0.34167 Eigenvalues --- 0.34206 0.34221 0.34225 0.34238 0.34266 Eigenvalues --- 0.34338 0.34383 0.34463 0.34783 0.35122 Eigenvalues --- 0.35433 0.37605 0.39022 0.39781 0.40249 Eigenvalues --- 0.40306 0.40747 0.41138 0.41570 0.41863 Eigenvalues --- 0.42207 0.42701 0.42830 0.43135 0.43329 Eigenvalues --- 0.43950 0.44045 0.44457 0.44491 0.45197 Eigenvalues --- 0.45246 0.45574 0.45637 0.46220 0.46752 Eigenvalues --- 0.48832 0.49508 0.51676 0.53553 0.53995 Eigenvalues --- 0.54839 0.55476 0.56106 0.56455 0.56977 Eigenvalues --- 0.57356 0.57598 0.57777 0.57934 0.58093 Eigenvalues --- 0.58186 0.75593 0.81635 0.90327 0.95205 Eigenvalues --- 0.96853 0.97048 1.01405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.17444577D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.03D-05 SmlDif= 1.00D-05 RMS Error= 0.9743643448D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29728 0.24804 -0.79315 0.04571 0.20213 Iteration 1 RMS(Cart)= 0.00677692 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53665 -0.00003 -0.00002 0.00000 -0.00002 2.53663 R2 2.58878 0.00000 -0.00003 -0.00004 -0.00007 2.58871 R3 2.85216 0.00001 0.00018 0.00000 0.00018 2.85234 R4 2.89737 -0.00002 0.00013 -0.00007 0.00006 2.89743 R5 2.06620 0.00001 0.00003 0.00004 0.00007 2.06627 R6 2.69961 -0.00004 -0.00001 -0.00012 -0.00013 2.69948 R7 2.65998 -0.00009 0.00001 -0.00011 -0.00010 2.65988 R8 2.89759 0.00001 0.00003 0.00007 0.00010 2.89769 R9 2.07332 0.00000 -0.00001 0.00001 0.00000 2.07332 R10 2.69525 0.00002 -0.00016 0.00000 -0.00016 2.69509 R11 2.84712 0.00003 0.00016 0.00006 0.00022 2.84734 R12 2.07795 0.00000 0.00005 -0.00001 0.00004 2.07799 R13 2.70326 -0.00008 -0.00010 -0.00009 -0.00019 2.70307 R14 2.04872 0.00000 0.00001 -0.00001 0.00000 2.04873 R15 5.84489 0.00005 0.00485 0.00463 0.00949 5.85438 R16 2.69748 -0.00004 -0.00004 -0.00010 -0.00014 2.69734 R17 5.27750 0.00009 0.00295 0.00236 0.00531 5.28281 R18 1.83880 -0.00001 0.00001 -0.00002 -0.00001 1.83880 R19 1.83365 -0.00002 0.00004 -0.00002 0.00002 1.83368 R20 2.55085 -0.00001 0.00002 -0.00002 0.00000 2.55085 R21 2.28125 -0.00008 0.00001 -0.00001 -0.00001 2.28125 R22 2.71638 0.00007 0.00004 0.00005 0.00009 2.71647 R23 10.40071 -0.00009 0.00521 0.00849 0.01370 10.41442 R24 2.06687 0.00000 0.00002 0.00000 0.00002 2.06689 R25 2.06354 -0.00001 0.00000 0.00001 0.00001 2.06355 R26 2.06479 0.00001 -0.00002 -0.00004 -0.00006 2.06473 R27 9.03138 0.00008 0.00676 0.01246 0.01923 9.05061 R28 2.91517 -0.00006 0.00028 -0.00010 0.00018 2.91535 R29 2.06618 0.00001 -0.00001 0.00002 0.00001 2.06619 R30 2.69861 -0.00009 -0.00011 -0.00004 -0.00015 2.69845 R31 2.88397 -0.00001 -0.00020 0.00007 -0.00013 2.88384 R32 2.89673 -0.00002 0.00023 0.00001 0.00024 2.89697 R33 2.07328 -0.00003 0.00010 -0.00004 0.00005 2.07333 R34 2.69766 0.00006 -0.00035 0.00017 -0.00017 2.69749 R35 2.67284 0.00001 -0.00026 0.00012 -0.00013 2.67271 R36 2.94005 0.00001 0.00005 0.00011 0.00016 2.94021 R37 2.08067 0.00000 -0.00004 0.00000 -0.00004 2.08063 R38 2.66876 -0.00003 0.00013 -0.00008 0.00005 2.66880 R39 2.92228 0.00001 0.00017 -0.00009 0.00008 2.92236 R40 2.07748 -0.00001 0.00004 0.00000 0.00004 2.07752 R41 2.67124 0.00001 -0.00021 0.00000 -0.00021 2.67103 R42 2.07150 0.00000 -0.00002 0.00001 -0.00001 2.07149 R43 5.47225 -0.00005 -0.00039 -0.00172 -0.00211 5.47015 R44 2.71142 -0.00004 -0.00043 0.00013 -0.00030 2.71112 R45 1.85912 0.00006 -0.00009 0.00007 -0.00003 1.85909 R46 1.83314 0.00000 -0.00002 0.00000 -0.00002 1.83312 R47 2.50579 0.00001 -0.00009 -0.00002 -0.00011 2.50567 R48 2.31133 0.00002 0.00011 0.00000 0.00011 2.31144 R49 2.73973 0.00003 0.00005 0.00005 0.00010 2.73983 R50 2.91390 -0.00004 0.00022 -0.00002 0.00020 2.91411 R51 2.06881 -0.00001 -0.00003 -0.00002 -0.00005 2.06876 R52 2.70576 -0.00007 0.00015 -0.00020 -0.00005 2.70571 R53 2.90657 -0.00004 -0.00004 -0.00014 -0.00018 2.90639 R54 2.93693 -0.00002 0.00039 -0.00017 0.00022 2.93715 R55 2.06735 -0.00002 0.00008 -0.00004 0.00004 2.06739 R56 2.73282 -0.00004 0.00011 -0.00009 0.00002 2.73285 R57 2.63323 0.00001 -0.00047 0.00012 -0.00035 2.63289 R58 2.89671 0.00000 -0.00004 0.00000 -0.00004 2.89667 R59 2.07800 0.00000 -0.00005 0.00001 -0.00004 2.07796 R60 2.66335 0.00004 0.00005 0.00000 0.00005 2.66339 R61 2.94621 -0.00001 0.00006 0.00010 0.00016 2.94636 R62 2.06455 -0.00001 0.00006 -0.00002 0.00004 2.06459 R63 2.70253 0.00002 -0.00015 0.00009 -0.00006 2.70247 R64 2.05121 -0.00001 0.00006 0.00001 0.00007 2.05128 R65 2.71036 0.00002 -0.00015 0.00000 -0.00015 2.71021 R66 1.85328 -0.00002 -0.00003 0.00002 -0.00001 1.85327 R67 1.83701 0.00002 -0.00001 0.00002 0.00001 1.83702 R68 2.50040 0.00007 0.00003 0.00017 0.00019 2.50059 R69 2.31627 -0.00006 -0.00016 -0.00002 -0.00018 2.31609 R70 2.73871 -0.00003 -0.00019 0.00001 -0.00018 2.73853 R71 2.05973 0.00000 -0.00001 0.00001 0.00000 2.05972 R72 2.05612 0.00005 -0.00006 0.00003 -0.00003 2.05609 R73 2.06177 -0.00003 0.00014 -0.00005 0.00009 2.06186 R74 2.90795 -0.00003 0.00013 0.00000 0.00013 2.90808 R75 2.06954 0.00003 0.00000 0.00004 0.00003 2.06957 R76 2.69499 -0.00022 0.00002 -0.00019 -0.00017 2.69482 R77 2.89229 0.00000 -0.00014 0.00013 -0.00001 2.89228 R78 2.90718 0.00002 0.00017 -0.00003 0.00013 2.90731 R79 2.06897 -0.00001 0.00002 -0.00002 0.00000 2.06897 R80 2.68075 -0.00007 0.00018 -0.00003 0.00015 2.68091 R81 2.67016 0.00007 -0.00029 0.00007 -0.00022 2.66994 R82 2.91644 -0.00001 -0.00026 0.00003 -0.00023 2.91621 R83 2.06898 0.00000 -0.00003 0.00001 -0.00003 2.06896 R84 2.66366 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0.00027 -0.00007 0.00019 0.00677 D305 1.04251 0.00000 -0.00066 -0.00084 -0.00150 1.04101 D306 3.13044 0.00000 -0.00064 -0.00081 -0.00145 3.12899 D307 -1.06490 0.00000 -0.00063 -0.00086 -0.00149 -1.06639 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.038297 0.001800 NO RMS Displacement 0.006784 0.001200 NO Predicted change in Energy=-2.785776D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:06:46 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.168200 0.852548 1.498040 2 6 0 -5.312995 -0.125980 -0.489631 3 6 0 -6.016099 0.987888 -1.274365 4 6 0 -7.392445 1.223114 -0.640623 5 6 0 -7.273667 1.269219 0.860728 6 1 0 -6.179495 0.662641 -2.309380 7 1 0 -7.779901 2.184277 -1.008344 8 1 0 -8.105825 1.656988 1.437363 9 1 0 -5.890106 -1.054693 -0.491258 10 8 0 -5.091588 0.300424 0.855652 11 8 0 -3.993747 -0.320728 -0.940014 12 8 0 -5.251593 2.190706 -1.221926 13 1 0 -4.625568 2.180400 -1.966782 14 8 0 -8.200198 0.139197 -1.108291 15 1 0 -9.016794 0.109346 -0.584997 16 6 0 -5.954221 0.818143 2.991792 17 8 0 -6.592085 1.717508 3.770490 18 8 0 -5.270365 -0.042498 3.490721 19 6 0 -6.902136 3.060159 3.361166 20 1 0 -7.977738 3.159783 3.189557 21 1 0 -6.612354 3.704922 4.193471 22 1 0 -6.357470 3.348930 2.459087 23 6 0 -2.385678 -0.672514 -2.585099 24 6 0 -1.415249 -1.365288 -0.470035 25 6 0 -1.894352 -2.747838 -0.927350 26 6 0 -3.357791 -2.660291 -1.448391 27 6 0 -3.684619 -1.246070 -1.981924 28 1 0 -1.946246 -1.389474 -3.283916 29 1 0 -1.884842 -3.403259 -0.042710 30 1 0 -3.419978 -3.356228 -2.297171 31 1 0 -4.492245 -1.293523 -2.721591 32 1 0 -2.046991 -1.042646 0.366963 33 8 0 -1.488552 -0.390739 -1.510465 34 8 0 -0.098176 -1.415444 0.042942 35 8 0 -1.085045 -3.257394 -1.966525 36 1 0 -0.183693 -3.416013 -1.605634 37 8 0 -4.321472 -2.947413 -0.455055 38 1 0 -4.287482 -3.894648 -0.248713 39 6 0 -2.659802 0.646646 -3.301711 40 8 0 -2.797840 0.450900 -4.605843 41 8 0 -2.791529 1.728827 -2.747042 42 6 0 1.806570 -0.052609 0.422647 43 6 0 3.763686 -1.415459 0.275200 44 6 0 3.352571 -1.570819 -1.215645 45 6 0 1.861779 -1.901466 -1.349224 46 6 0 0.998184 -0.805744 -0.653135 47 1 0 2.413860 0.717054 -0.064455 48 1 0 3.938273 -2.402279 -1.633702 49 1 0 1.622132 -1.930093 -2.414764 50 1 0 0.637090 -0.090057 -1.385049 51 1 0 4.060657 -2.372515 0.714201 52 8 0 2.660847 -0.978881 1.102560 53 8 0 4.800950 -0.486350 0.320166 54 8 0 3.552797 -0.379512 -1.941681 55 1 0 4.505788 -0.156134 -1.880832 56 8 0 1.565524 -3.208954 -0.851380 57 1 0 1.374756 -3.124175 0.098047 58 6 0 0.791400 0.693403 1.304875 59 8 0 0.618355 0.533831 2.607027 60 8 0 0.073283 1.500227 0.725657 61 6 0 1.273609 -0.422538 3.476558 62 1 0 0.644730 -0.448565 4.366414 63 1 0 1.321894 -1.406422 3.014539 64 1 0 2.269586 -0.066722 3.744702 65 6 0 7.156237 -0.084059 0.358706 66 6 0 6.892415 1.959507 1.550727 67 6 0 5.716943 1.417993 2.382567 68 6 0 5.808895 -0.117838 2.501802 69 6 0 5.977246 -0.737220 1.101364 70 1 0 8.079822 -0.331834 0.892555 71 1 0 4.794203 1.669536 1.849683 72 1 0 6.685410 -0.375930 3.106123 73 1 0 6.140360 -1.820015 1.193705 74 1 0 6.741975 3.018975 1.319227 75 8 0 6.988740 1.330081 0.282981 76 8 0 8.049333 1.766881 2.338532 77 1 0 8.778788 2.277718 1.952655 78 8 0 5.644086 2.069624 3.630404 79 1 0 6.530227 2.010658 4.027153 80 8 0 4.697395 -0.690717 3.162111 81 1 0 3.919545 -0.549528 2.593010 82 6 0 7.277985 -0.579185 -1.084394 83 8 0 8.395381 -1.298209 -1.239055 84 8 0 6.475650 -0.376064 -1.974542 85 6 0 8.625433 -1.838563 -2.559079 86 1 0 8.684780 -1.029468 -3.290107 87 1 0 9.572809 -2.371427 -2.490609 88 1 0 7.816171 -2.518416 -2.835985 89 6 0 -3.119871 1.607936 -5.418024 90 1 0 -3.131456 1.240997 -6.442576 91 1 0 -4.099304 2.002363 -5.137511 92 1 0 -2.357875 2.378068 -5.285755 93 19 0 -2.494831 1.804361 0.085809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942734 0.0243878 0.0219327 Leave Link 202 at Thu Oct 23 11:06:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.6631705068 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:06:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 772 774 788 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:06:49 2014, MaxMem= 1048576000 cpu: 23.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:06:49 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000839 0.000512 -0.000163 Rot= 1.000000 0.000011 -0.000033 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85493523773 Leave Link 401 at Thu Oct 23 11:07:07 2014, MaxMem= 1048576000 cpu: 141.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07525009578 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07525009578 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-05 BMatP= 8.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.30D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 E= -3496.07541090696 Delta-E= -0.000160811182 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07541090696 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 8.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.106D+01 Coeff: -0.610D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=2.58D-04 DE=-1.61D-04 OVMax= 5.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 1.08D+00 E= -3496.07541125725 Delta-E= -0.000000350288 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07541125725 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.634D+00 0.413D+00 Coeff: -0.470D-01 0.634D+00 0.413D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.05D-04 DE=-3.50D-07 OVMax= 3.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 1.09D+00 5.02D-01 E= -3496.07541302331 Delta-E= -0.000001766062 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07541302331 IErMin= 4 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.199D+00 0.212D+00 0.605D+00 Coeff: -0.164D-01 0.199D+00 0.212D+00 0.605D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=6.69D-05 DE=-1.77D-06 OVMax= 1.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 1.09D+00 5.36D-01 7.54D-01 E= -3496.07541309689 Delta-E= -0.000000073580 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07541309689 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.541D-01 0.871D-01 0.387D+00 0.477D+00 Coeff: -0.498D-02 0.541D-01 0.871D-01 0.387D+00 0.477D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.29D-05 DE=-7.36D-08 OVMax= 4.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.10D+00 5.44D-01 8.32D-01 6.21D-01 E= -3496.07541312052 Delta-E= -0.000000023632 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07541312052 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.134D-02 0.173D-01 0.119D+00 0.241D+00 0.622D+00 Coeff: -0.413D-03 0.134D-02 0.173D-01 0.119D+00 0.241D+00 0.622D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=7.71D-06 DE=-2.36D-08 OVMax= 8.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.10D+00 5.49D-01 8.44D-01 6.56D-01 CP: 6.81D-01 E= -3496.07541312230 Delta-E= -0.000000001777 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07541312230 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.586D-02 0.149D-03 0.261D-01 0.896D-01 0.383D+00 Coeff-Com: 0.507D+00 Coeff: 0.333D-03-0.586D-02 0.149D-03 0.261D-01 0.896D-01 0.383D+00 Coeff: 0.507D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.23D-06 DE=-1.78D-09 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.10D+00 5.49D-01 8.45D-01 6.73D-01 CP: 7.44D-01 6.04D-01 E= -3496.07541312257 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07541312257 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.382D-02-0.184D-02 0.310D-02 0.286D-01 0.168D+00 Coeff-Com: 0.311D+00 0.494D+00 Coeff: 0.250D-03-0.382D-02-0.184D-02 0.310D-02 0.286D-01 0.168D+00 Coeff: 0.311D+00 0.494D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.86D-09 MaxDP=1.11D-06 DE=-2.67D-10 OVMax= 2.90D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 1.10D+00 5.49D-01 8.47D-01 6.73D-01 CP: 7.64D-01 6.54D-01 6.43D-01 E= -3496.07541312230 Delta-E= 0.000000000273 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -3496.07541312257 IErMin= 9 ErrMin= 2.94D-08 ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 4.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-04-0.102D-02-0.974D-03-0.266D-02 0.309D-03 0.264D-01 Coeff-Com: 0.818D-01 0.264D+00 0.632D+00 Coeff: 0.744D-04-0.102D-02-0.974D-03-0.266D-02 0.309D-03 0.264D-01 Coeff: 0.818D-01 0.264D+00 0.632D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=3.08D-07 DE= 2.73D-10 OVMax= 6.35D-07 SCF Done: E(RB3LYP) = -3496.07541312 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0075 KE= 3.470081054934D+03 PE=-2.576770046594D+04 EE= 1.000388082738D+04 Leave Link 502 at Thu Oct 23 11:10:42 2014, MaxMem= 1048576000 cpu: 1713.4 (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 11:10:43 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:10:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:11:55 2014, MaxMem= 1048576000 cpu: 579.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.81956499D+00 6.25451525D-01-2.31299164D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064848 0.000055869 0.000032110 2 6 0.000073549 0.000045721 0.000072583 3 6 -0.000017602 -0.000093747 0.000008970 4 6 -0.000038830 -0.000019287 -0.000048657 5 6 0.000058705 -0.000000186 0.000022674 6 1 -0.000002239 -0.000002832 0.000000317 7 1 0.000026473 -0.000002334 -0.000000703 8 1 -0.000013861 -0.000011610 -0.000004809 9 1 -0.000032011 0.000017818 -0.000027303 10 8 0.000025525 0.000022768 -0.000081352 11 8 -0.000124242 -0.000087052 0.000027680 12 8 0.000083729 0.000056110 -0.000033923 13 1 -0.000015004 0.000015695 0.000024007 14 8 -0.000015101 0.000016984 0.000078377 15 1 0.000006526 0.000004737 -0.000026719 16 6 -0.000038587 -0.000228371 0.000087321 17 8 0.000115351 0.000019841 -0.000148386 18 8 -0.000008401 0.000075437 -0.000018586 19 6 -0.000018826 0.000018791 0.000027823 20 1 0.000005619 -0.000018703 -0.000001024 21 1 0.000002347 -0.000002610 -0.000003080 22 1 -0.000070177 0.000075383 0.000010519 23 6 -0.000002966 -0.000032815 0.000110229 24 6 -0.000163054 -0.000145445 0.000128798 25 6 0.000105075 0.000041554 -0.000050840 26 6 0.000025004 0.000019345 -0.000049018 27 6 0.000091831 0.000064183 -0.000048955 28 1 0.000003774 -0.000001010 -0.000025691 29 1 -0.000024549 0.000001507 0.000005108 30 1 0.000004509 -0.000003072 0.000022206 31 1 0.000005382 -0.000008188 -0.000004673 32 1 0.000048758 0.000010522 -0.000029335 33 8 -0.000064567 0.000038035 -0.000180927 34 8 0.000054555 -0.000035551 0.000141661 35 8 -0.000077439 0.000030910 0.000008422 36 1 0.000049685 -0.000035754 0.000037730 37 8 -0.000055652 -0.000007858 0.000040224 38 1 0.000004251 -0.000008682 0.000001992 39 6 -0.000112017 0.000101904 0.000064206 40 8 0.000026899 -0.000053608 -0.000031474 41 8 0.000012859 -0.000060880 0.000011301 42 6 0.000072182 -0.000093148 0.000054731 43 6 -0.000130721 -0.000186832 -0.000062882 44 6 0.000039964 0.000033947 0.000136276 45 6 0.000033509 0.000059041 -0.000074004 46 6 0.000010859 0.000061802 -0.000082126 47 1 -0.000025218 0.000007007 0.000014013 48 1 -0.000005629 -0.000001908 -0.000027132 49 1 -0.000007398 0.000006696 0.000024104 50 1 -0.000001678 -0.000014891 0.000007690 51 1 0.000002508 0.000044552 0.000013569 52 8 0.000013851 0.000080595 -0.000060718 53 8 0.000029850 0.000167923 -0.000015824 54 8 0.000015868 -0.000031920 -0.000069978 55 1 -0.000023660 0.000002701 0.000009846 56 8 -0.000040047 -0.000035204 -0.000003229 57 1 -0.000007203 -0.000005093 0.000014815 58 6 0.000163322 0.000122377 -0.000059213 59 8 -0.000130975 -0.000040996 0.000061558 60 8 -0.000074280 -0.000011539 -0.000026212 61 6 0.000099519 0.000062659 -0.000017355 62 1 0.000003564 -0.000004652 0.000003551 63 1 -0.000022371 -0.000048243 -0.000027705 64 1 -0.000030400 -0.000039558 -0.000010723 65 6 -0.000034314 0.000319827 -0.000011720 66 6 -0.000137370 0.000016493 -0.000173139 67 6 0.000047446 0.000057999 0.000009398 68 6 -0.000021557 -0.000054621 -0.000000846 69 6 0.000067785 -0.000109272 0.000110506 70 1 0.000032385 -0.000038406 -0.000026899 71 1 -0.000006556 -0.000021095 0.000000250 72 1 -0.000014571 0.000039932 0.000023446 73 1 0.000002653 0.000028193 -0.000051960 74 1 0.000004671 -0.000013354 0.000013224 75 8 0.000037388 -0.000180809 0.000117569 76 8 0.000087840 -0.000027004 0.000074773 77 1 0.000008755 0.000010907 -0.000006011 78 8 -0.000011129 -0.000024271 -0.000017615 79 1 0.000023165 0.000018416 -0.000014812 80 8 -0.000030503 -0.000059484 -0.000080906 81 1 0.000014039 0.000059538 0.000058789 82 6 -0.000155191 -0.000082043 -0.000131867 83 8 0.000126800 -0.000037430 0.000041032 84 8 -0.000011918 0.000043759 0.000121674 85 6 -0.000027098 0.000006638 0.000006755 86 1 0.000002417 -0.000010212 -0.000007915 87 1 0.000001939 -0.000004060 0.000000675 88 1 -0.000001909 0.000002071 -0.000004245 89 6 -0.000000024 -0.000001855 0.000005924 90 1 -0.000007285 0.000004509 -0.000005985 91 1 0.000001769 0.000004129 -0.000000406 92 1 0.000001010 -0.000004329 -0.000010784 93 19 0.000143512 0.000047002 0.000009239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319827 RMS 0.000062680 Leave Link 716 at Thu Oct 23 11:11:55 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 0.000243680 RMS 0.000033879 Search for a local minimum. Step number 53 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33879D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 DE= -3.89D-06 DEPred=-2.79D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 4.3261D+00 1.2055D-01 Trust test= 1.40D+00 RLast= 4.02D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 ITU= -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00059 0.00111 0.00165 0.00310 0.00352 Eigenvalues --- 0.00357 0.00453 0.00526 0.00589 0.00663 Eigenvalues --- 0.00715 0.00794 0.00866 0.00983 0.01018 Eigenvalues --- 0.01154 0.01209 0.01258 0.01346 0.01378 Eigenvalues --- 0.01454 0.01509 0.01524 0.01535 0.01581 Eigenvalues --- 0.01592 0.01619 0.01633 0.01676 0.01705 Eigenvalues --- 0.01754 0.01801 0.01951 0.02041 0.02108 Eigenvalues --- 0.02227 0.02290 0.02324 0.02423 0.02540 Eigenvalues --- 0.02744 0.02850 0.02971 0.03042 0.03252 Eigenvalues --- 0.03448 0.03537 0.03607 0.03818 0.03954 Eigenvalues --- 0.04080 0.04140 0.04348 0.04406 0.04463 Eigenvalues --- 0.04586 0.04626 0.04685 0.04730 0.04803 Eigenvalues --- 0.04815 0.04849 0.04925 0.04951 0.05035 Eigenvalues --- 0.05075 0.05193 0.05227 0.05351 0.05407 Eigenvalues --- 0.05524 0.05532 0.05579 0.05675 0.05709 Eigenvalues --- 0.05799 0.05923 0.06037 0.06193 0.06231 Eigenvalues --- 0.06333 0.06438 0.06535 0.06663 0.06690 Eigenvalues --- 0.06845 0.06895 0.06997 0.07037 0.07058 Eigenvalues --- 0.07114 0.07235 0.07293 0.07361 0.07480 Eigenvalues --- 0.07557 0.07666 0.07801 0.07937 0.08040 Eigenvalues --- 0.08169 0.08227 0.08598 0.08758 0.08941 Eigenvalues --- 0.09190 0.09641 0.09914 0.10307 0.10360 Eigenvalues --- 0.10374 0.10460 0.10790 0.10803 0.10944 Eigenvalues --- 0.11136 0.11291 0.11615 0.12142 0.12548 Eigenvalues --- 0.12737 0.13170 0.13586 0.13859 0.14528 Eigenvalues --- 0.14789 0.15114 0.15306 0.15476 0.15870 Eigenvalues --- 0.15947 0.15987 0.15991 0.16000 0.16005 Eigenvalues --- 0.16008 0.16012 0.16029 0.16032 0.16043 Eigenvalues --- 0.16056 0.16068 0.16169 0.16360 0.16420 Eigenvalues --- 0.16748 0.16942 0.17081 0.17386 0.17534 Eigenvalues --- 0.17809 0.18029 0.18267 0.18653 0.19207 Eigenvalues --- 0.19522 0.19816 0.20091 0.20477 0.20911 Eigenvalues --- 0.21050 0.21920 0.22232 0.23188 0.23810 Eigenvalues --- 0.24524 0.24788 0.24993 0.25044 0.25131 Eigenvalues --- 0.25226 0.25439 0.25863 0.25949 0.26042 Eigenvalues --- 0.26097 0.26495 0.26617 0.26752 0.26849 Eigenvalues --- 0.26963 0.27278 0.27521 0.27633 0.28240 Eigenvalues --- 0.28836 0.29130 0.29292 0.29561 0.30109 Eigenvalues --- 0.31275 0.31425 0.31451 0.31494 0.31550 Eigenvalues --- 0.31621 0.31636 0.31670 0.31752 0.31810 Eigenvalues --- 0.31829 0.31906 0.31936 0.31950 0.31966 Eigenvalues --- 0.32028 0.32045 0.32110 0.32459 0.33144 Eigenvalues --- 0.33718 0.33871 0.34013 0.34127 0.34167 Eigenvalues --- 0.34207 0.34223 0.34227 0.34239 0.34268 Eigenvalues --- 0.34361 0.34385 0.34463 0.34825 0.35144 Eigenvalues --- 0.35554 0.37760 0.38608 0.39359 0.40184 Eigenvalues --- 0.40262 0.40684 0.41130 0.41562 0.41833 Eigenvalues --- 0.42401 0.42703 0.42800 0.43138 0.43360 Eigenvalues --- 0.43893 0.44124 0.44473 0.44566 0.45163 Eigenvalues --- 0.45298 0.45570 0.45644 0.46252 0.47753 Eigenvalues --- 0.48962 0.49598 0.51627 0.53719 0.53992 Eigenvalues --- 0.54815 0.55476 0.56325 0.56420 0.57235 Eigenvalues --- 0.57425 0.57617 0.57901 0.57935 0.58098 Eigenvalues --- 0.58271 0.75377 0.82934 0.89719 0.95261 Eigenvalues --- 0.96918 0.98943 1.01306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.19191836D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.84D-06 SmlDif= 1.00D-05 RMS Error= 0.9201632348D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.57270 -0.03452 -0.98222 0.29416 0.14988 Iteration 1 RMS(Cart)= 0.00625767 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ITry= 1 IFail=0 DXMaxC= 3.34D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 -0.00004 -0.00004 0.00000 -0.00004 2.53659 R2 2.58871 0.00002 -0.00006 0.00001 -0.00005 2.58866 R3 2.85234 -0.00002 0.00015 -0.00006 0.00008 2.85242 R4 2.89743 -0.00004 0.00001 -0.00002 -0.00001 2.89742 R5 2.06627 0.00000 0.00008 0.00000 0.00008 2.06634 R6 2.69948 -0.00006 -0.00013 -0.00014 -0.00027 2.69921 R7 2.65988 -0.00007 -0.00018 -0.00002 -0.00020 2.65967 R8 2.89769 0.00002 0.00008 0.00002 0.00010 2.89779 R9 2.07332 0.00000 0.00000 -0.00001 -0.00001 2.07331 R10 2.69509 0.00010 -0.00011 0.00012 0.00001 2.69510 R11 2.84734 0.00001 0.00021 0.00001 0.00021 2.84755 R12 2.07799 -0.00001 0.00003 -0.00001 0.00002 2.07801 R13 2.70307 -0.00003 -0.00022 0.00001 -0.00021 2.70286 R14 2.04873 0.00000 0.00000 0.00001 0.00001 2.04874 R15 5.85438 0.00002 0.00668 0.00332 0.00999 5.86437 R16 2.69734 0.00000 -0.00015 0.00004 -0.00012 2.69723 R17 5.28281 0.00006 0.00537 0.00152 0.00689 5.28970 R18 1.83880 -0.00003 0.00000 -0.00003 -0.00003 1.83876 R19 1.83368 -0.00002 0.00002 -0.00002 0.00000 1.83368 R20 2.55085 -0.00002 0.00001 -0.00006 -0.00005 2.55080 R21 2.28125 -0.00007 -0.00005 0.00001 -0.00004 2.28121 R22 2.71647 0.00003 0.00018 -0.00004 0.00014 2.71661 R23 10.41442 -0.00008 0.00795 0.00616 0.01411 10.42852 R24 2.06689 -0.00001 0.00000 0.00001 0.00000 2.06690 R25 2.06355 0.00000 -0.00001 0.00000 0.00000 2.06355 R26 2.06473 0.00002 -0.00004 -0.00002 -0.00006 2.06467 R27 9.05061 0.00007 0.01054 0.01091 0.02145 9.07205 R28 2.91535 -0.00009 0.00011 -0.00011 0.00000 2.91534 R29 2.06619 0.00002 0.00003 0.00000 0.00004 2.06622 R30 2.69845 -0.00006 -0.00027 0.00002 -0.00025 2.69820 R31 2.88384 0.00000 -0.00017 0.00007 -0.00010 2.88374 R32 2.89697 -0.00005 0.00012 -0.00007 0.00005 2.89702 R33 2.07333 -0.00005 0.00000 -0.00007 -0.00006 2.07327 R34 2.69749 0.00012 -0.00013 0.00028 0.00016 2.69765 R35 2.67271 0.00005 -0.00012 0.00015 0.00003 2.67274 R36 2.94021 0.00001 0.00012 0.00011 0.00023 2.94044 R37 2.08063 0.00000 -0.00002 0.00000 -0.00002 2.08061 R38 2.66880 -0.00005 -0.00001 -0.00003 -0.00005 2.66875 R39 2.92236 0.00001 -0.00002 0.00014 0.00011 2.92247 R40 2.07752 -0.00001 0.00002 -0.00003 -0.00001 2.07751 R41 2.67103 0.00006 -0.00017 0.00009 -0.00008 2.67096 R42 2.07149 0.00000 -0.00003 0.00001 -0.00002 2.07147 R43 5.47015 -0.00005 -0.00014 -0.00162 -0.00175 5.46840 R44 2.71112 0.00008 -0.00040 0.00030 -0.00010 2.71103 R45 1.85909 0.00007 0.00002 0.00005 0.00007 1.85916 R46 1.83312 0.00001 -0.00001 0.00001 0.00001 1.83313 R47 2.50567 0.00004 -0.00006 0.00002 -0.00004 2.50564 R48 2.31144 -0.00005 0.00009 -0.00003 0.00006 2.31150 R49 2.73983 0.00001 0.00010 0.00003 0.00012 2.73995 R50 2.91411 -0.00003 0.00029 -0.00004 0.00025 2.91436 R51 2.06876 -0.00002 -0.00006 -0.00004 -0.00010 2.06865 R52 2.70571 -0.00010 -0.00008 -0.00023 -0.00031 2.70540 R53 2.90639 -0.00003 -0.00012 -0.00006 -0.00018 2.90621 R54 2.93715 -0.00001 0.00021 -0.00007 0.00014 2.93729 R55 2.06739 -0.00003 0.00001 -0.00004 -0.00004 2.06735 R56 2.73285 -0.00007 -0.00001 -0.00009 -0.00010 2.73275 R57 2.63289 0.00010 -0.00026 0.00021 -0.00005 2.63284 R58 2.89667 0.00002 -0.00004 0.00008 0.00004 2.89671 R59 2.07796 0.00001 -0.00003 0.00001 -0.00002 2.07794 R60 2.66339 0.00001 0.00004 0.00000 0.00004 2.66344 R61 2.94636 -0.00003 0.00016 0.00000 0.00016 2.94653 R62 2.06459 -0.00002 0.00002 -0.00003 -0.00002 2.06457 R63 2.70247 0.00005 -0.00003 0.00010 0.00006 2.70253 R64 2.05128 -0.00001 0.00003 0.00000 0.00003 2.05132 R65 2.71021 0.00006 0.00000 0.00006 0.00006 2.71027 R66 1.85327 -0.00002 -0.00002 0.00002 0.00000 1.85327 R67 1.83702 0.00001 0.00001 0.00001 0.00002 1.83704 R68 2.50059 0.00003 0.00020 0.00009 0.00029 2.50088 R69 2.31609 0.00005 -0.00016 0.00001 -0.00015 2.31594 R70 2.73853 0.00001 -0.00016 0.00006 -0.00011 2.73842 R71 2.05972 0.00000 0.00000 0.00001 0.00001 2.05973 R72 2.05609 0.00006 -0.00002 0.00002 0.00001 2.05610 R73 2.06186 -0.00004 0.00006 -0.00005 0.00001 2.06187 R74 2.90808 -0.00005 0.00021 -0.00005 0.00016 2.90824 R75 2.06957 0.00002 0.00004 0.00003 0.00006 2.06963 R76 2.69482 -0.00019 -0.00046 0.00000 -0.00046 2.69436 R77 2.89228 -0.00001 -0.00004 0.00012 0.00008 2.89236 R78 2.90731 -0.00001 0.00015 -0.00007 0.00007 2.90739 R79 2.06897 -0.00002 -0.00003 0.00000 -0.00003 2.06894 R80 2.68091 -0.00007 0.00002 -0.00004 -0.00002 2.68088 R81 2.66994 0.00012 -0.00008 0.00009 0.00001 2.66994 R82 2.91621 0.00002 -0.00018 0.00005 -0.00013 2.91608 R83 2.06896 0.00000 -0.00001 -0.00001 -0.00002 2.06894 R84 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-0.00086 -3.04431 D303 3.13142 -0.00001 0.00014 0.00025 0.00039 3.13181 D304 0.00677 -0.00001 -0.00018 0.00019 0.00001 0.00679 D305 1.04101 0.00001 -0.00056 -0.00066 -0.00122 1.03979 D306 3.12899 0.00001 -0.00053 -0.00064 -0.00117 3.12782 D307 -1.06639 0.00000 -0.00053 -0.00068 -0.00122 -1.06761 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.033434 0.001800 NO RMS Displacement 0.006268 0.001200 NO Predicted change in Energy=-2.426717D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:11:56 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.168936 0.847673 1.499556 2 6 0 -5.312191 -0.126227 -0.489289 3 6 0 -6.015507 0.988408 -1.272731 4 6 0 -7.392281 1.221867 -0.639141 5 6 0 -7.274535 1.264330 0.862511 6 1 0 -6.178503 0.664641 -2.308268 7 1 0 -7.779388 2.183990 -1.004750 8 1 0 -8.107868 1.648989 1.439546 9 1 0 -5.889351 -1.054956 -0.492010 10 8 0 -5.091183 0.298828 0.856333 11 8 0 -3.992897 -0.320592 -0.939365 12 8 0 -5.251715 2.191599 -1.218315 13 1 0 -4.626437 2.183458 -1.963803 14 8 0 -8.199552 0.139028 -1.109781 15 1 0 -9.019738 0.112390 -0.591954 16 6 0 -5.954932 0.810077 2.993272 17 8 0 -6.594838 1.706091 3.774106 18 8 0 -5.268092 -0.049398 3.490059 19 6 0 -6.910189 3.048582 3.368055 20 1 0 -7.986536 3.144658 3.199096 21 1 0 -6.620821 3.692634 4.201053 22 1 0 -6.368658 3.341184 2.465362 23 6 0 -2.385157 -0.668467 -2.585781 24 6 0 -1.414272 -1.362341 -0.471281 25 6 0 -1.891292 -2.745123 -0.930160 26 6 0 -3.354882 -2.658557 -1.451311 27 6 0 -3.683381 -1.243912 -1.982866 28 1 0 -1.945267 -1.384332 -3.285463 29 1 0 -1.881473 -3.401301 -0.046099 30 1 0 -3.415903 -3.353388 -2.301077 31 1 0 -4.491263 -1.291259 -2.722247 32 1 0 -2.047396 -1.041794 0.365434 33 8 0 -1.488221 -0.387039 -1.511074 34 8 0 -0.097753 -1.409251 0.043471 35 8 0 -1.081238 -3.253037 -1.969520 36 1 0 -0.180770 -3.414136 -1.607421 37 8 0 -4.318412 -2.948347 -0.458661 38 1 0 -4.283885 -3.895966 -0.254161 39 6 0 -2.660946 0.650957 -3.301154 40 8 0 -2.801058 0.455999 -4.605163 41 8 0 -2.792266 1.732723 -2.745515 42 6 0 1.808196 -0.048007 0.419499 43 6 0 3.763659 -1.413457 0.277344 44 6 0 3.353437 -1.572396 -1.213445 45 6 0 1.862291 -1.901245 -1.347750 46 6 0 0.999211 -0.803105 -0.654647 47 1 0 2.416642 0.719536 -0.069381 48 1 0 3.938281 -2.405812 -1.628766 49 1 0 1.623813 -1.931427 -2.413501 50 1 0 0.638928 -0.088867 -1.388398 51 1 0 4.059161 -2.369634 0.719196 52 8 0 2.660525 -0.973571 1.102466 53 8 0 4.801851 -0.485365 0.321127 54 8 0 3.555936 -0.383383 -1.942646 55 1 0 4.509361 -0.161764 -1.882208 56 8 0 1.563610 -3.207364 -0.847673 57 1 0 1.370017 -3.120170 0.100975 58 6 0 0.793378 0.701218 1.299238 59 8 0 0.615907 0.540684 2.600833 60 8 0 0.079031 1.510288 0.718660 61 6 0 1.265899 -0.418611 3.470995 62 1 0 0.634759 -0.443524 4.359286 63 1 0 1.312197 -1.402192 3.008118 64 1 0 2.262417 -0.066422 3.741929 65 6 0 7.158300 -0.088070 0.359945 66 6 0 6.897986 1.959727 1.545265 67 6 0 5.720512 1.423417 2.377717 68 6 0 5.808956 -0.112140 2.502113 69 6 0 5.977215 -0.736312 1.103761 70 1 0 8.080856 -0.336740 0.895222 71 1 0 4.798803 1.675214 1.843195 72 1 0 6.684314 -0.370088 3.108166 73 1 0 6.138048 -1.819136 1.199454 74 1 0 6.750013 3.018756 1.310262 75 8 0 6.994459 1.326002 0.279688 76 8 0 8.053666 1.767029 2.334874 77 1 0 8.784384 2.275928 1.948843 78 8 0 5.648135 2.079448 3.623323 79 1 0 6.534041 2.020272 4.020598 80 8 0 4.695603 -0.680522 3.163194 81 1 0 3.918487 -0.538874 2.593207 82 6 0 7.279956 -0.588248 -1.081466 83 8 0 8.396374 -1.309249 -1.233426 84 8 0 6.478317 -0.386703 -1.972665 85 6 0 8.626346 -1.853897 -2.551728 86 1 0 8.685939 -1.047161 -3.285328 87 1 0 9.573549 -2.386832 -2.481484 88 1 0 7.816895 -2.534407 -2.826463 89 6 0 -3.125047 1.613470 -5.416058 90 1 0 -3.140056 1.246790 -6.440653 91 1 0 -4.103311 2.008450 -5.132326 92 1 0 -2.362110 2.383045 -5.285982 93 19 0 -2.491512 1.808064 0.085397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943214 0.0243791 0.0219283 Leave Link 202 at Thu Oct 23 11:11:56 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.4451604663 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:11:56 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 774 782 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:11:59 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:11:59 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.001228 0.000812 -0.000383 Rot= 1.000000 0.000025 -0.000021 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85496253158 Leave Link 401 at Thu Oct 23 11:12:17 2014, MaxMem= 1048576000 cpu: 141.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07526515754 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07526515754 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-05 BMatP= 8.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.03D-03 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -3496.07541478542 Delta-E= -0.000149627886 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07541478542 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 8.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.106D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.43D-04 DE=-1.50D-04 OVMax= 4.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.07D+00 E= -3496.07541514412 Delta-E= -0.000000358696 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07541514412 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.629D+00 0.418D+00 Coeff: -0.467D-01 0.629D+00 0.418D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.98D-04 DE=-3.59D-07 OVMax= 3.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.09D+00 4.92D-01 E= -3496.07541678595 Delta-E= -0.000001641829 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07541678595 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.197D+00 0.222D+00 0.598D+00 Coeff: -0.163D-01 0.197D+00 0.222D+00 0.598D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=5.89D-05 DE=-1.64D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.09D+00 5.32D-01 7.41D-01 E= -3496.07541686808 Delta-E= -0.000000082135 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07541686808 IErMin= 5 ErrMin= 5.42D-06 ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.589D-01 0.960D-01 0.382D+00 0.469D+00 Coeff: -0.538D-02 0.589D-01 0.960D-01 0.382D+00 0.469D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.34D-05 DE=-8.21D-08 OVMax= 2.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.09D+00 5.41D-01 8.12D-01 6.18D-01 E= -3496.07541689078 Delta-E= -0.000000022701 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07541689078 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03 0.245D-02 0.192D-01 0.115D+00 0.237D+00 0.627D+00 Coeff: -0.512D-03 0.245D-02 0.192D-01 0.115D+00 0.237D+00 0.627D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=5.69D-06 DE=-2.27D-08 OVMax= 8.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.09D+00 5.46D-01 8.25D-01 6.54D-01 CP: 6.82D-01 E= -3496.07541689118 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07541689118 IErMin= 7 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.574D-02 0.593D-03 0.272D-01 0.927D-01 0.400D+00 Coeff-Com: 0.485D+00 Coeff: 0.314D-03-0.574D-02 0.593D-03 0.272D-01 0.927D-01 0.400D+00 Coeff: 0.485D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.13D-06 DE=-4.00D-10 OVMax= 9.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.09D+00 5.46D-01 8.26D-01 6.70D-01 CP: 7.47D-01 5.43D-01 E= -3496.07541689184 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07541689184 IErMin= 8 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.397D-02-0.199D-02 0.324D-02 0.290D-01 0.174D+00 Coeff-Com: 0.299D+00 0.501D+00 Coeff: 0.258D-03-0.397D-02-0.199D-02 0.324D-02 0.290D-01 0.174D+00 Coeff: 0.299D+00 0.501D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.25D-09 MaxDP=1.21D-06 DE=-6.53D-10 OVMax= 3.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.09D+00 5.45D-01 8.28D-01 6.71D-01 CP: 7.65D-01 6.14D-01 6.32D-01 E= -3496.07541689196 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07541689196 IErMin= 9 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-04-0.111D-02-0.108D-02-0.248D-02 0.524D-03 0.289D-01 Coeff-Com: 0.802D-01 0.258D+00 0.637D+00 Coeff: 0.808D-04-0.111D-02-0.108D-02-0.248D-02 0.524D-03 0.289D-01 Coeff: 0.802D-01 0.258D+00 0.637D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=2.63D-07 DE=-1.20D-10 OVMax= 6.22D-07 SCF Done: E(RB3LYP) = -3496.07541689 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0075 KE= 3.470081336526D+03 PE=-2.576727036136D+04 EE= 1.000366844748D+04 Leave Link 502 at Thu Oct 23 11:15:54 2014, MaxMem= 1048576000 cpu: 1727.4 (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 11:15:54 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:15:54 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 11:17:07 2014, MaxMem= 1048576000 cpu: 578.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.82950270D+00 6.22702251D-01-2.31528114D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025222 0.000026602 0.000066229 2 6 0.000054648 0.000032864 0.000097737 3 6 -0.000026499 -0.000112690 -0.000013567 4 6 -0.000002909 0.000027801 -0.000003075 5 6 0.000022189 -0.000015858 0.000007492 6 1 0.000002918 -0.000000411 -0.000001316 7 1 0.000013661 -0.000011707 -0.000007818 8 1 -0.000009314 -0.000003205 -0.000014281 9 1 -0.000031305 0.000015160 -0.000033347 10 8 0.000036884 -0.000008979 -0.000076011 11 8 -0.000055191 0.000011038 -0.000020075 12 8 0.000093182 0.000066822 -0.000029271 13 1 -0.000018766 -0.000001819 0.000022150 14 8 -0.000041554 0.000008559 0.000040142 15 1 0.000016111 -0.000010623 -0.000008628 16 6 0.000001294 -0.000064637 0.000005053 17 8 0.000091553 0.000044688 -0.000113770 18 8 -0.000041020 0.000023429 0.000007218 19 6 -0.000036021 -0.000035815 0.000051899 20 1 0.000004653 -0.000006228 -0.000000482 21 1 -0.000002338 -0.000002499 0.000000574 22 1 -0.000042043 0.000050362 0.000009964 23 6 -0.000045591 -0.000072223 0.000087808 24 6 -0.000181325 -0.000170773 0.000093553 25 6 0.000095654 0.000048500 -0.000033930 26 6 0.000038997 0.000015040 -0.000076605 27 6 0.000078771 -0.000016260 -0.000028127 28 1 0.000010511 -0.000001629 -0.000021436 29 1 -0.000017045 0.000001159 0.000006947 30 1 -0.000004873 0.000002444 0.000013281 31 1 0.000000193 -0.000003822 -0.000002324 32 1 0.000042686 0.000034213 -0.000025646 33 8 0.000009312 0.000084828 -0.000118231 34 8 0.000002017 -0.000099625 0.000152890 35 8 -0.000077505 0.000021016 0.000006039 36 1 0.000026869 -0.000020260 0.000027030 37 8 -0.000067833 0.000009287 0.000053613 38 1 0.000012602 -0.000002359 -0.000004491 39 6 -0.000098225 0.000150109 0.000108884 40 8 0.000012970 -0.000036677 -0.000049055 41 8 0.000004017 -0.000078086 -0.000018395 42 6 0.000009173 -0.000095962 -0.000001392 43 6 -0.000190565 -0.000208604 -0.000053746 44 6 0.000066855 0.000058879 0.000147133 45 6 -0.000014836 0.000068143 -0.000048918 46 6 0.000140844 0.000130243 -0.000083403 47 1 -0.000014821 0.000019506 0.000016153 48 1 -0.000005701 -0.000008946 -0.000028822 49 1 -0.000004821 -0.000002146 0.000021570 50 1 -0.000020080 -0.000017835 0.000003228 51 1 0.000004473 0.000028421 0.000004319 52 8 0.000055942 0.000098356 -0.000046183 53 8 0.000057880 0.000149777 -0.000053064 54 8 0.000030657 -0.000048444 -0.000058050 55 1 -0.000020034 0.000020079 0.000014632 56 8 -0.000017334 -0.000046785 0.000001665 57 1 0.000002819 -0.000002474 0.000009786 58 6 0.000173000 0.000019962 0.000026764 59 8 -0.000113231 0.000001823 0.000009147 60 8 -0.000103980 0.000034166 -0.000061790 61 6 0.000123268 0.000038939 0.000003660 62 1 0.000000874 -0.000000786 0.000003803 63 1 -0.000033630 -0.000040866 -0.000030799 64 1 -0.000044064 -0.000031241 -0.000002799 65 6 -0.000024073 0.000145299 0.000012740 66 6 -0.000142600 -0.000026732 -0.000150391 67 6 0.000045719 0.000102449 0.000021225 68 6 0.000005066 -0.000065011 0.000000043 69 6 0.000076489 -0.000067169 0.000102957 70 1 0.000028502 -0.000015624 -0.000023033 71 1 -0.000015766 -0.000018689 -0.000001913 72 1 -0.000012601 0.000030193 0.000015317 73 1 -0.000005766 0.000019447 -0.000034517 74 1 0.000012073 -0.000009723 0.000010305 75 8 -0.000003995 -0.000076933 0.000075349 76 8 0.000092155 0.000000518 0.000094428 77 1 0.000012302 0.000001780 -0.000015084 78 8 -0.000000935 -0.000038200 -0.000034048 79 1 0.000011336 0.000014500 -0.000010199 80 8 -0.000037020 -0.000050142 -0.000082870 81 1 0.000020117 0.000050339 0.000042978 82 6 -0.000207499 0.000001290 -0.000173089 83 8 0.000148804 -0.000062308 0.000039576 84 8 0.000015373 0.000017795 0.000148580 85 6 -0.000032685 0.000013364 0.000018443 86 1 0.000004493 -0.000011104 -0.000008982 87 1 0.000002635 -0.000005415 0.000001371 88 1 -0.000002963 0.000001684 -0.000005907 89 6 0.000020269 -0.000026471 0.000024173 90 1 -0.000006290 0.000003720 -0.000006819 91 1 -0.000003216 0.000003500 -0.000001278 92 1 -0.000002036 0.000000356 -0.000011554 93 19 0.000072309 0.000005343 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208604 RMS 0.000058439 Leave Link 716 at Thu Oct 23 11:17:07 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182213 RMS 0.000030348 Search for a local minimum. Step number 54 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30348D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 DE= -3.77D-06 DEPred=-2.43D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 4.3261D+00 1.2646D-01 Trust test= 1.55D+00 RLast= 4.22D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 ITU= 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00056 0.00105 0.00162 0.00318 0.00352 Eigenvalues --- 0.00375 0.00441 0.00534 0.00591 0.00648 Eigenvalues --- 0.00704 0.00775 0.00844 0.00955 0.01014 Eigenvalues --- 0.01130 0.01212 0.01269 0.01338 0.01373 Eigenvalues --- 0.01434 0.01505 0.01524 0.01538 0.01576 Eigenvalues --- 0.01588 0.01608 0.01638 0.01685 0.01705 Eigenvalues --- 0.01737 0.01793 0.01960 0.02077 0.02108 Eigenvalues --- 0.02232 0.02297 0.02320 0.02436 0.02578 Eigenvalues --- 0.02747 0.02844 0.02949 0.03042 0.03264 Eigenvalues --- 0.03420 0.03545 0.03629 0.03820 0.03957 Eigenvalues --- 0.04072 0.04139 0.04340 0.04416 0.04458 Eigenvalues --- 0.04584 0.04624 0.04683 0.04731 0.04802 Eigenvalues --- 0.04817 0.04842 0.04928 0.04949 0.05039 Eigenvalues --- 0.05078 0.05182 0.05238 0.05351 0.05411 Eigenvalues --- 0.05514 0.05534 0.05580 0.05674 0.05708 Eigenvalues --- 0.05802 0.05926 0.06044 0.06210 0.06231 Eigenvalues --- 0.06316 0.06452 0.06536 0.06641 0.06696 Eigenvalues --- 0.06833 0.06912 0.06999 0.07036 0.07072 Eigenvalues --- 0.07119 0.07236 0.07354 0.07363 0.07457 Eigenvalues --- 0.07538 0.07609 0.07687 0.07920 0.08028 Eigenvalues --- 0.08097 0.08191 0.08502 0.08764 0.08849 Eigenvalues --- 0.09199 0.09645 0.09926 0.10318 0.10360 Eigenvalues --- 0.10375 0.10481 0.10791 0.10804 0.10962 Eigenvalues --- 0.11103 0.11277 0.11625 0.12145 0.12550 Eigenvalues --- 0.12724 0.13192 0.13521 0.13879 0.14535 Eigenvalues --- 0.14695 0.15150 0.15257 0.15484 0.15881 Eigenvalues --- 0.15932 0.15986 0.15993 0.16000 0.16005 Eigenvalues --- 0.16009 0.16013 0.16028 0.16035 0.16054 Eigenvalues --- 0.16059 0.16084 0.16152 0.16329 0.16432 Eigenvalues --- 0.16808 0.17018 0.17041 0.17349 0.17539 Eigenvalues --- 0.17826 0.18072 0.18278 0.18664 0.19167 Eigenvalues --- 0.19545 0.19796 0.20086 0.20473 0.20728 Eigenvalues --- 0.21064 0.21798 0.22223 0.23283 0.23822 Eigenvalues --- 0.24495 0.24792 0.25001 0.25058 0.25128 Eigenvalues --- 0.25201 0.25441 0.25822 0.25973 0.26058 Eigenvalues --- 0.26128 0.26493 0.26689 0.26735 0.26830 Eigenvalues --- 0.27108 0.27281 0.27517 0.27699 0.28325 Eigenvalues --- 0.28836 0.29170 0.29320 0.29595 0.30076 Eigenvalues --- 0.31265 0.31421 0.31446 0.31494 0.31549 Eigenvalues --- 0.31626 0.31634 0.31657 0.31745 0.31810 Eigenvalues --- 0.31832 0.31910 0.31940 0.31948 0.31960 Eigenvalues --- 0.32028 0.32048 0.32110 0.32415 0.33013 Eigenvalues --- 0.33701 0.33815 0.34014 0.34129 0.34167 Eigenvalues --- 0.34207 0.34222 0.34228 0.34238 0.34270 Eigenvalues --- 0.34370 0.34408 0.34461 0.34655 0.35068 Eigenvalues --- 0.35154 0.37609 0.38185 0.39433 0.40142 Eigenvalues --- 0.40278 0.40667 0.41114 0.41594 0.41838 Eigenvalues --- 0.42602 0.42736 0.42795 0.43141 0.43370 Eigenvalues --- 0.43816 0.44180 0.44468 0.44600 0.45098 Eigenvalues --- 0.45343 0.45568 0.45649 0.46240 0.47684 Eigenvalues --- 0.48951 0.49622 0.51719 0.53956 0.54050 Eigenvalues --- 0.54681 0.55187 0.56087 0.56364 0.57092 Eigenvalues --- 0.57481 0.57686 0.57930 0.58056 0.58084 Eigenvalues --- 0.58314 0.72565 0.82327 0.89112 0.95262 Eigenvalues --- 0.96930 0.99213 1.01157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-9.79491963D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.59D-06 SmlDif= 1.00D-05 RMS Error= 0.8027207660D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.63249 -0.26050 -0.71604 0.18410 0.15995 Iteration 1 RMS(Cart)= 0.00544395 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ITry= 1 IFail=0 DXMaxC= 2.59D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53659 -0.00001 -0.00004 0.00002 -0.00002 2.53656 R2 2.58866 0.00003 -0.00004 0.00004 0.00000 2.58866 R3 2.85242 -0.00003 0.00003 -0.00002 0.00000 2.85242 R4 2.89742 -0.00005 -0.00004 -0.00008 -0.00012 2.89730 R5 2.06634 0.00000 0.00007 0.00002 0.00009 2.06643 R6 2.69921 -0.00005 -0.00022 -0.00008 -0.00030 2.69891 R7 2.65967 -0.00005 -0.00024 -0.00001 -0.00025 2.65942 R8 2.89779 0.00002 0.00010 0.00002 0.00012 2.89791 R9 2.07331 0.00000 0.00001 -0.00001 -0.00001 2.07330 R10 2.69510 0.00009 0.00004 0.00009 0.00013 2.69523 R11 2.84755 0.00000 0.00015 -0.00002 0.00013 2.84768 R12 2.07801 -0.00001 0.00002 -0.00002 -0.00001 2.07801 R13 2.70286 0.00001 -0.00022 0.00006 -0.00015 2.70270 R14 2.04874 0.00000 0.00001 -0.00001 0.00000 2.04874 R15 5.86437 -0.00001 0.00535 0.00250 0.00785 5.87222 R16 2.69723 0.00001 -0.00013 0.00000 -0.00012 2.69710 R17 5.28970 0.00003 0.00518 0.00062 0.00580 5.29551 R18 1.83876 -0.00003 -0.00003 -0.00001 -0.00003 1.83873 R19 1.83368 -0.00002 -0.00002 0.00000 -0.00003 1.83365 R20 2.55080 -0.00003 -0.00004 -0.00007 -0.00011 2.55069 R21 2.28121 -0.00004 -0.00006 0.00001 -0.00004 2.28116 R22 2.71661 -0.00003 0.00016 -0.00013 0.00004 2.71665 R23 10.42852 -0.00005 0.00623 0.00489 0.01113 10.43965 R24 2.06690 0.00000 -0.00001 0.00001 0.00000 2.06690 R25 2.06355 0.00000 -0.00001 0.00001 0.00000 2.06354 R26 2.06467 0.00002 -0.00005 -0.00001 -0.00006 2.06462 R27 9.07205 0.00007 0.01029 0.00924 0.01953 9.09158 R28 2.91534 -0.00009 -0.00008 -0.00009 -0.00017 2.91518 R29 2.06622 0.00002 0.00004 0.00001 0.00005 2.06628 R30 2.69820 -0.00002 -0.00027 0.00006 -0.00021 2.69799 R31 2.88374 0.00002 -0.00002 0.00005 0.00003 2.88377 R32 2.89702 -0.00005 -0.00002 -0.00006 -0.00008 2.89694 R33 2.07327 -0.00004 -0.00009 -0.00002 -0.00011 2.07316 R34 2.69765 0.00010 0.00023 0.00012 0.00035 2.69799 R35 2.67274 0.00007 0.00011 0.00014 0.00024 2.67298 R36 2.94044 0.00001 0.00017 0.00003 0.00020 2.94064 R37 2.08061 0.00000 0.00001 -0.00001 0.00000 2.08062 R38 2.66875 -0.00005 -0.00011 -0.00004 -0.00015 2.66861 R39 2.92247 -0.00003 0.00004 -0.00016 -0.00011 2.92236 R40 2.07751 -0.00001 -0.00001 -0.00001 -0.00002 2.07749 R41 2.67096 0.00007 -0.00001 0.00004 0.00002 2.67098 R42 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R43 5.46840 -0.00004 0.00001 -0.00084 -0.00083 5.46756 R44 2.71103 0.00016 -0.00008 0.00039 0.00031 2.71134 R45 1.85916 0.00004 0.00010 -0.00001 0.00009 1.85925 R46 1.83313 0.00000 0.00000 0.00000 0.00000 1.83312 R47 2.50564 0.00005 -0.00001 0.00001 0.00000 2.50564 R48 2.31150 -0.00008 0.00002 -0.00004 -0.00002 2.31148 R49 2.73995 -0.00001 0.00010 -0.00003 0.00007 2.74001 R50 2.91436 -0.00007 0.00016 -0.00011 0.00006 2.91441 R51 2.06865 0.00000 -0.00006 -0.00002 -0.00008 2.06857 R52 2.70540 -0.00007 -0.00030 -0.00015 -0.00045 2.70495 R53 2.90621 -0.00002 -0.00015 -0.00009 -0.00025 2.90596 R54 2.93729 -0.00006 -0.00005 -0.00018 -0.00023 2.93706 R55 2.06735 -0.00002 -0.00006 -0.00001 -0.00007 2.06728 R56 2.73275 -0.00007 -0.00013 -0.00014 -0.00027 2.73248 R57 2.63284 0.00010 0.00011 0.00014 0.00024 2.63308 R58 2.89671 0.00003 0.00001 0.00011 0.00012 2.89683 R59 2.07794 0.00001 0.00001 0.00001 0.00002 2.07796 R60 2.66344 0.00000 0.00005 0.00000 0.00005 2.66348 R61 2.94653 -0.00002 0.00010 0.00014 0.00024 2.94677 R62 2.06457 -0.00002 -0.00003 -0.00002 -0.00005 2.06452 R63 2.70253 0.00005 0.00008 0.00006 0.00014 2.70266 R64 2.05132 -0.00001 0.00000 0.00001 0.00002 2.05133 R65 2.71027 0.00004 0.00014 0.00002 0.00016 2.71043 R66 1.85327 -0.00001 -0.00001 0.00002 0.00001 1.85327 R67 1.83704 0.00001 0.00002 0.00000 0.00002 1.83706 R68 2.50088 0.00000 0.00023 0.00007 0.00030 2.50118 R69 2.31594 0.00011 -0.00009 0.00004 -0.00005 2.31589 R70 2.73842 0.00003 -0.00007 0.00008 0.00001 2.73843 R71 2.05973 0.00000 0.00000 0.00001 0.00001 2.05975 R72 2.05610 0.00005 0.00004 0.00002 0.00006 2.05615 R73 2.06187 -0.00005 -0.00003 -0.00006 -0.00010 2.06178 R74 2.90824 -0.00008 0.00016 -0.00015 0.00001 2.90825 R75 2.06963 0.00002 0.00008 -0.00001 0.00008 2.06971 R76 2.69436 -0.00009 -0.00059 0.00009 -0.00050 2.69386 R77 2.89236 -0.00002 0.00011 0.00004 0.00015 2.89251 R78 2.90739 -0.00002 0.00005 -0.00007 -0.00001 2.90737 R79 2.06894 -0.00001 -0.00003 -0.00002 -0.00005 2.06889 R80 2.68088 -0.00005 -0.00018 0.00001 -0.00017 2.68071 R81 2.66994 0.00013 0.00014 0.00012 0.00026 2.67020 R82 2.91608 0.00004 -0.00002 0.00006 0.00004 2.91613 R83 2.06894 0.00001 0.00001 0.00003 0.00003 2.06897 R84 2.66388 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3.13181 -0.00002 -0.00010 0.00032 0.00022 3.13203 D304 0.00679 0.00000 -0.00028 0.00015 -0.00013 0.00666 D305 1.03979 0.00001 -0.00024 -0.00022 -0.00046 1.03933 D306 3.12782 0.00001 -0.00023 -0.00021 -0.00043 3.12738 D307 -1.06761 0.00001 -0.00024 -0.00024 -0.00048 -1.06809 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.025944 0.001800 NO RMS Displacement 0.005452 0.001200 NO Predicted change in Energy=-1.844029D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:17:07 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.168750 0.843847 1.501437 2 6 0 -5.311374 -0.126645 -0.488469 3 6 0 -6.015249 0.988192 -1.270999 4 6 0 -7.392068 1.220628 -0.636974 5 6 0 -7.274603 1.260477 0.864842 6 1 0 -6.178394 0.665150 -2.306736 7 1 0 -7.778884 2.183446 -1.001049 8 1 0 -8.108767 1.642708 1.442286 9 1 0 -5.888528 -1.055432 -0.491899 10 8 0 -5.090291 0.297532 0.857248 11 8 0 -3.992229 -0.320494 -0.938793 12 8 0 -5.251842 2.191681 -1.216004 13 1 0 -4.627531 2.184608 -1.962288 14 8 0 -8.199517 0.138728 -1.109220 15 1 0 -9.021367 0.113739 -0.593981 16 6 0 -5.954228 0.803888 2.995018 17 8 0 -6.595827 1.696922 3.777774 18 8 0 -5.265539 -0.055055 3.490105 19 6 0 -6.916463 3.039198 3.375097 20 1 0 -7.993572 3.131840 3.209108 21 1 0 -6.627195 3.682484 4.208719 22 1 0 -6.378302 3.335559 2.471652 23 6 0 -2.384938 -0.665539 -2.586198 24 6 0 -1.413417 -1.359773 -0.472094 25 6 0 -1.888835 -2.742744 -0.931927 26 6 0 -3.352651 -2.657129 -1.452907 27 6 0 -3.682443 -1.242432 -1.983346 28 1 0 -1.944623 -1.380515 -3.286566 29 1 0 -1.878634 -3.399410 -0.048231 30 1 0 -3.413078 -3.351480 -2.303096 31 1 0 -4.490586 -1.289926 -2.722433 32 1 0 -2.047300 -1.040396 0.364414 33 8 0 -1.488004 -0.384010 -1.511662 34 8 0 -0.097009 -1.403970 0.043531 35 8 0 -1.078497 -3.249444 -1.971553 36 1 0 -0.178590 -3.412268 -1.608701 37 8 0 -4.315901 -2.948280 -0.460365 38 1 0 -4.280881 -3.896085 -0.256816 39 6 0 -2.662162 0.654057 -3.300731 40 8 0 -2.802419 0.459533 -4.604792 41 8 0 -2.794218 1.735459 -2.744580 42 6 0 1.809348 -0.042686 0.415016 43 6 0 3.763307 -1.410879 0.279055 44 6 0 3.354560 -1.573463 -1.211620 45 6 0 1.863119 -1.900737 -1.347231 46 6 0 1.000104 -0.800535 -0.657038 47 1 0 2.418432 0.723026 -0.075842 48 1 0 3.938744 -2.408798 -1.624035 49 1 0 1.626202 -1.932214 -2.413267 50 1 0 0.639658 -0.088266 -1.392635 51 1 0 4.056906 -2.366110 0.724116 52 8 0 2.660099 -0.966710 1.101528 53 8 0 4.802881 -0.484085 0.321620 54 8 0 3.559481 -0.386787 -1.943992 55 1 0 4.513102 -0.166181 -1.882898 56 8 0 1.562228 -3.205827 -0.845591 57 1 0 1.366083 -3.116732 0.102368 58 6 0 0.794392 0.709374 1.291945 59 8 0 0.611745 0.547492 2.592816 60 8 0 0.083803 1.520553 0.709755 61 6 0 1.255920 -0.415378 3.463363 62 1 0 0.622569 -0.438833 4.350128 63 1 0 1.299176 -1.398564 2.999281 64 1 0 2.253220 -0.067778 3.737125 65 6 0 7.160248 -0.091626 0.361413 66 6 0 6.902644 1.959253 1.541682 67 6 0 5.723505 1.427092 2.374427 68 6 0 5.808674 -0.108377 2.502442 69 6 0 5.977240 -0.735891 1.105641 70 1 0 8.081896 -0.341320 0.897859 71 1 0 4.802630 1.679399 1.838675 72 1 0 6.682609 -0.366701 3.110363 73 1 0 6.135901 -1.818811 1.203458 74 1 0 6.756718 3.017943 1.304013 75 8 0 6.999521 1.322343 0.277834 76 8 0 8.057290 1.766666 2.333075 77 1 0 8.789098 2.273861 1.946855 78 8 0 5.651712 2.086149 3.618464 79 1 0 6.537555 2.026867 4.015895 80 8 0 4.693138 -0.672981 3.163085 81 1 0 3.916792 -0.528542 2.592796 82 6 0 7.281968 -0.595627 -1.078743 83 8 0 8.397935 -1.317836 -1.228488 84 8 0 6.480900 -0.395481 -1.970754 85 6 0 8.627974 -1.865775 -2.545425 86 1 0 8.687998 -1.060890 -3.281016 87 1 0 9.574969 -2.398881 -2.473666 88 1 0 7.818337 -2.546681 -2.818627 89 6 0 -3.127238 1.617199 -5.415139 90 1 0 -3.144500 1.250468 -6.439682 91 1 0 -4.104621 2.012959 -5.129509 92 1 0 -2.363429 2.386181 -5.286643 93 19 0 -2.489195 1.811831 0.084314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943676 0.0243728 0.0219251 Leave Link 202 at Thu Oct 23 11:17:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.4726150906 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:17:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:17:10 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:17:10 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.001078 0.000847 -0.000464 Rot= 1.000000 0.000032 -0.000022 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85498726138 Leave Link 401 at Thu Oct 23 11:17:28 2014, MaxMem= 1048576000 cpu: 142.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07530404351 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07530404351 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 6.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=9.21D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -3496.07541818608 Delta-E= -0.000114142562 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07541818608 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 6.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.106D+01 Coeff: -0.602D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=1.74D-04 DE=-1.14D-04 OVMax= 3.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.07D+00 E= -3496.07541853006 Delta-E= -0.000000343980 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07541853006 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.620D+00 0.426D+00 Coeff: -0.459D-01 0.620D+00 0.426D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.35D-04 DE=-3.44D-07 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.81D-07 CP: 1.00D+00 1.09D+00 4.92D-01 E= -3496.07541967204 Delta-E= -0.000001141980 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07541967204 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.192D+00 0.228D+00 0.595D+00 Coeff: -0.159D-01 0.192D+00 0.228D+00 0.595D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=5.47D-05 DE=-1.14D-06 OVMax= 7.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.08D-07 CP: 1.00D+00 1.09D+00 5.34D-01 7.37D-01 E= -3496.07541973432 Delta-E= -0.000000062288 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07541973432 IErMin= 5 ErrMin= 5.29D-06 ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.623D-01 0.104D+00 0.382D+00 0.458D+00 Coeff: -0.558D-02 0.623D-01 0.104D+00 0.382D+00 0.458D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.43D-05 DE=-6.23D-08 OVMax= 2.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.54D-08 CP: 1.00D+00 1.09D+00 5.45D-01 7.99D-01 6.07D-01 E= -3496.07541975105 Delta-E= -0.000000016722 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07541975105 IErMin= 6 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03 0.351D-02 0.211D-01 0.115D+00 0.241D+00 0.621D+00 Coeff: -0.584D-03 0.351D-02 0.211D-01 0.115D+00 0.241D+00 0.621D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=5.83D-06 DE=-1.67D-08 OVMax= 9.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 5.48D-01 8.12D-01 6.48D-01 CP: 6.71D-01 E= -3496.07541975148 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07541975148 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.508D-02 0.146D-02 0.289D-01 0.986D-01 0.391D+00 Coeff-Com: 0.485D+00 Coeff: 0.261D-03-0.508D-02 0.146D-02 0.289D-01 0.986D-01 0.391D+00 Coeff: 0.485D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=3.56D-06 DE=-4.37D-10 OVMax= 7.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.09D+00 5.49D-01 8.14D-01 6.61D-01 CP: 7.37D-01 5.33D-01 E= -3496.07541975213 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07541975213 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.373D-02-0.182D-02 0.360D-02 0.312D-01 0.166D+00 Coeff-Com: 0.299D+00 0.506D+00 Coeff: 0.239D-03-0.373D-02-0.182D-02 0.360D-02 0.312D-01 0.166D+00 Coeff: 0.299D+00 0.506D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.86D-09 MaxDP=1.06D-06 DE=-6.49D-10 OVMax= 2.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.04D-09 CP: 1.00D+00 1.09D+00 5.48D-01 8.15D-01 6.64D-01 CP: 7.51D-01 6.12D-01 6.42D-01 E= -3496.07541975226 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3496.07541975226 IErMin= 9 ErrMin= 3.08D-08 ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-04-0.118D-02-0.117D-02-0.243D-02 0.181D-02 0.305D-01 Coeff-Com: 0.874D-01 0.271D+00 0.614D+00 Coeff: 0.841D-04-0.118D-02-0.117D-02-0.243D-02 0.181D-02 0.305D-01 Coeff: 0.874D-01 0.271D+00 0.614D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=2.10D-07 DE=-1.27D-10 OVMax= 5.28D-07 SCF Done: E(RB3LYP) = -3496.07541975 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0075 KE= 3.470082494022D+03 PE=-2.576732798731D+04 EE= 1.000369745844D+04 Leave Link 502 at Thu Oct 23 11:21:02 2014, MaxMem= 1048576000 cpu: 1702.8 (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 11:21:02 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:21:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:22:15 2014, MaxMem= 1048576000 cpu: 576.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.83868110D+00 6.19911921D-01-2.31515616D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048012 0.000043438 0.000055549 2 6 -0.000005157 -0.000005146 0.000065850 3 6 -0.000031056 -0.000074021 -0.000012199 4 6 0.000021354 0.000050123 0.000033911 5 6 -0.000000906 -0.000014384 0.000003388 6 1 0.000000723 -0.000003177 0.000000325 7 1 0.000001145 -0.000007341 -0.000004068 8 1 -0.000003900 0.000010886 -0.000010059 9 1 -0.000012558 0.000013426 -0.000014126 10 8 0.000040047 -0.000022448 -0.000050384 11 8 0.000029281 0.000086831 -0.000046225 12 8 0.000047630 0.000047379 -0.000018060 13 1 -0.000007792 0.000003988 0.000028710 14 8 -0.000032338 -0.000012868 -0.000015370 15 1 0.000014205 -0.000013821 0.000009469 16 6 -0.000106594 -0.000010388 -0.000024794 17 8 0.000080601 0.000082030 -0.000060932 18 8 0.000008498 -0.000007662 0.000007115 19 6 -0.000035627 -0.000079886 0.000057610 20 1 0.000000846 0.000000790 -0.000003274 21 1 -0.000007127 0.000006873 -0.000001455 22 1 -0.000014065 0.000029344 0.000001334 23 6 -0.000059539 -0.000040226 0.000035867 24 6 -0.000099911 -0.000091575 0.000001921 25 6 0.000029623 0.000027115 -0.000001141 26 6 0.000038770 0.000018701 -0.000063602 27 6 0.000038370 -0.000054386 -0.000003829 28 1 0.000004869 0.000003111 -0.000007919 29 1 -0.000003379 -0.000002565 0.000006772 30 1 -0.000007686 -0.000003874 0.000014770 31 1 -0.000000802 0.000004353 -0.000002944 32 1 0.000032792 0.000024810 -0.000005681 33 8 0.000023336 0.000057602 -0.000019391 34 8 -0.000018871 -0.000135028 0.000133572 35 8 -0.000036461 0.000004749 0.000015012 36 1 0.000009496 -0.000010127 -0.000008042 37 8 -0.000042430 -0.000018518 0.000041468 38 1 0.000006319 -0.000003270 0.000002381 39 6 -0.000065707 0.000098686 0.000064784 40 8 0.000002385 0.000003078 -0.000053963 41 8 0.000014593 -0.000063762 -0.000028899 42 6 -0.000046602 -0.000066667 -0.000039219 43 6 -0.000168587 -0.000115320 -0.000025451 44 6 0.000060516 0.000059896 0.000082208 45 6 -0.000041557 0.000056154 -0.000026936 46 6 0.000186331 0.000116733 -0.000078241 47 1 0.000001990 0.000011347 0.000011573 48 1 -0.000010175 -0.000009909 -0.000019137 49 1 -0.000005745 -0.000004701 0.000011567 50 1 -0.000012821 -0.000019431 0.000002244 51 1 0.000003505 0.000010462 -0.000000401 52 8 0.000062546 0.000062126 -0.000020584 53 8 0.000084295 0.000054416 -0.000059639 54 8 0.000011127 -0.000044362 -0.000034576 55 1 -0.000014772 0.000009089 0.000014091 56 8 -0.000011455 -0.000018403 0.000022604 57 1 0.000007788 -0.000002321 0.000008631 58 6 0.000108855 -0.000039403 0.000075464 59 8 -0.000055121 0.000036149 -0.000025298 60 8 -0.000077630 0.000046072 -0.000049919 61 6 0.000078333 0.000005214 0.000003880 62 1 -0.000001610 0.000000502 0.000001422 63 1 -0.000026087 -0.000019994 -0.000019576 64 1 -0.000028896 -0.000013820 0.000002336 65 6 -0.000001518 -0.000044064 0.000010967 66 6 -0.000083149 -0.000005288 -0.000083748 67 6 0.000042345 0.000076091 0.000027890 68 6 0.000008236 -0.000043582 -0.000002774 69 6 0.000055936 -0.000001029 0.000066001 70 1 0.000015758 0.000009929 -0.000014357 71 1 -0.000007513 -0.000011397 0.000001532 72 1 -0.000007611 0.000016779 0.000008441 73 1 -0.000014821 0.000006900 -0.000005973 74 1 0.000008765 0.000001603 0.000003045 75 8 -0.000025610 0.000032593 0.000033473 76 8 0.000049474 -0.000004104 0.000060176 77 1 0.000005775 -0.000006874 -0.000019206 78 8 -0.000002059 -0.000032728 -0.000034214 79 1 0.000000290 0.000011213 -0.000009878 80 8 -0.000018922 -0.000032354 -0.000035731 81 1 0.000012001 0.000030492 0.000018070 82 6 -0.000155376 0.000062229 -0.000128008 83 8 0.000106930 -0.000058125 0.000017659 84 8 0.000021059 0.000000230 0.000117462 85 6 -0.000024727 0.000004292 0.000024726 86 1 0.000004541 -0.000007163 -0.000006217 87 1 0.000001554 -0.000006382 -0.000001254 88 1 -0.000002380 0.000000764 -0.000007786 89 6 0.000017189 -0.000040527 0.000024331 90 1 -0.000004141 0.000002093 -0.000005766 91 1 -0.000004127 0.000003233 -0.000001897 92 1 -0.000003646 0.000002487 -0.000006834 93 19 0.000000531 -0.000023979 -0.000010623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186331 RMS 0.000043407 Leave Link 716 at Thu Oct 23 11:22:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156331 RMS 0.000021298 Search for a local minimum. Step number 55 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21298D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -2.86D-06 DEPred=-1.84D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 4.3261D+00 1.0911D-01 Trust test= 1.55D+00 RLast= 3.64D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 ITU= -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00056 0.00104 0.00161 0.00314 0.00353 Eigenvalues --- 0.00380 0.00440 0.00532 0.00576 0.00615 Eigenvalues --- 0.00690 0.00753 0.00823 0.00934 0.01028 Eigenvalues --- 0.01133 0.01214 0.01267 0.01338 0.01369 Eigenvalues --- 0.01420 0.01498 0.01531 0.01538 0.01565 Eigenvalues --- 0.01585 0.01605 0.01643 0.01695 0.01705 Eigenvalues --- 0.01719 0.01793 0.01966 0.02064 0.02201 Eigenvalues --- 0.02249 0.02289 0.02319 0.02465 0.02584 Eigenvalues --- 0.02763 0.02837 0.02931 0.03055 0.03268 Eigenvalues --- 0.03399 0.03540 0.03674 0.03817 0.03949 Eigenvalues --- 0.04062 0.04146 0.04335 0.04403 0.04457 Eigenvalues --- 0.04567 0.04622 0.04685 0.04736 0.04800 Eigenvalues --- 0.04820 0.04840 0.04927 0.04948 0.05035 Eigenvalues --- 0.05101 0.05163 0.05232 0.05332 0.05410 Eigenvalues --- 0.05514 0.05545 0.05598 0.05660 0.05711 Eigenvalues --- 0.05774 0.05924 0.06031 0.06120 0.06231 Eigenvalues --- 0.06334 0.06469 0.06539 0.06590 0.06727 Eigenvalues --- 0.06808 0.06917 0.06996 0.07017 0.07078 Eigenvalues --- 0.07121 0.07157 0.07323 0.07361 0.07462 Eigenvalues --- 0.07512 0.07576 0.07696 0.07904 0.07996 Eigenvalues --- 0.08068 0.08204 0.08473 0.08759 0.08823 Eigenvalues --- 0.09198 0.09738 0.09917 0.10299 0.10360 Eigenvalues --- 0.10373 0.10490 0.10791 0.10805 0.10959 Eigenvalues --- 0.11186 0.11296 0.11620 0.12143 0.12557 Eigenvalues --- 0.12784 0.13210 0.13512 0.13895 0.14549 Eigenvalues --- 0.14774 0.15136 0.15334 0.15541 0.15893 Eigenvalues --- 0.15913 0.15982 0.15995 0.16000 0.16005 Eigenvalues --- 0.16009 0.16017 0.16026 0.16044 0.16058 Eigenvalues --- 0.16071 0.16112 0.16115 0.16276 0.16435 Eigenvalues --- 0.16896 0.16953 0.17131 0.17328 0.17567 Eigenvalues --- 0.17848 0.18072 0.18321 0.18687 0.19117 Eigenvalues --- 0.19551 0.19814 0.20077 0.20438 0.20628 Eigenvalues --- 0.21095 0.21762 0.22160 0.23268 0.23879 Eigenvalues --- 0.24500 0.24797 0.25001 0.25008 0.25080 Eigenvalues --- 0.25203 0.25449 0.25792 0.25974 0.26054 Eigenvalues --- 0.26138 0.26496 0.26601 0.26725 0.26857 Eigenvalues --- 0.27095 0.27192 0.27518 0.27733 0.28333 Eigenvalues --- 0.28825 0.28954 0.29342 0.29695 0.30187 Eigenvalues --- 0.31193 0.31365 0.31448 0.31494 0.31529 Eigenvalues --- 0.31571 0.31631 0.31651 0.31745 0.31808 Eigenvalues --- 0.31831 0.31889 0.31922 0.31952 0.31955 Eigenvalues --- 0.32027 0.32048 0.32089 0.32114 0.32836 Eigenvalues --- 0.33626 0.33764 0.34012 0.34122 0.34132 Eigenvalues --- 0.34172 0.34208 0.34224 0.34231 0.34249 Eigenvalues --- 0.34271 0.34384 0.34462 0.34487 0.34890 Eigenvalues --- 0.35159 0.37627 0.38241 0.39680 0.40134 Eigenvalues --- 0.40301 0.40673 0.41088 0.41661 0.41840 Eigenvalues --- 0.42667 0.42745 0.42871 0.43136 0.43379 Eigenvalues --- 0.43651 0.44113 0.44453 0.44571 0.44963 Eigenvalues --- 0.45372 0.45555 0.45652 0.45979 0.46685 Eigenvalues --- 0.48951 0.49491 0.51539 0.53511 0.54018 Eigenvalues --- 0.54417 0.54930 0.55872 0.56387 0.56933 Eigenvalues --- 0.57445 0.57706 0.57780 0.57941 0.58085 Eigenvalues --- 0.58171 0.69705 0.82389 0.89349 0.95211 Eigenvalues --- 0.96936 0.97440 1.01269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-5.54197324D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.02D-06 SmlDif= 1.00D-05 RMS Error= 0.6207232150D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.47134 -0.17903 -0.61887 0.17750 0.14905 Iteration 1 RMS(Cart)= 0.00394356 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ITry= 1 IFail=0 DXMaxC= 2.28D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53656 0.00000 -0.00002 0.00000 -0.00002 2.53655 R2 2.58866 0.00002 0.00001 0.00005 0.00006 2.58872 R3 2.85242 -0.00004 -0.00007 0.00000 -0.00007 2.85235 R4 2.89730 -0.00002 -0.00009 0.00003 -0.00006 2.89724 R5 2.06643 0.00000 0.00004 -0.00001 0.00003 2.06646 R6 2.69891 -0.00002 -0.00017 0.00000 -0.00018 2.69873 R7 2.65942 0.00001 -0.00016 0.00006 -0.00010 2.65933 R8 2.89791 0.00000 0.00005 -0.00003 0.00003 2.89794 R9 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R10 2.69523 0.00007 0.00015 0.00003 0.00017 2.69540 R11 2.84768 -0.00001 0.00003 0.00000 0.00002 2.84771 R12 2.07801 -0.00001 -0.00001 -0.00001 -0.00002 2.07799 R13 2.70270 0.00003 -0.00007 0.00005 -0.00001 2.70269 R14 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R15 5.87222 -0.00003 0.00207 0.00060 0.00266 5.87489 R16 2.69710 0.00003 -0.00004 0.00004 -0.00001 2.69709 R17 5.29551 -0.00002 0.00252 -0.00032 0.00219 5.29770 R18 1.83873 -0.00003 -0.00003 -0.00002 -0.00005 1.83868 R19 1.83365 -0.00001 -0.00003 0.00001 -0.00002 1.83363 R20 2.55069 -0.00003 -0.00007 -0.00004 -0.00011 2.55058 R21 2.28116 0.00001 -0.00004 0.00003 0.00000 2.28116 R22 2.71665 -0.00007 0.00003 -0.00013 -0.00010 2.71655 R23 10.43965 -0.00001 0.00245 0.00193 0.00439 10.44404 R24 2.06690 0.00000 -0.00001 0.00002 0.00001 2.06691 R25 2.06354 0.00000 -0.00001 0.00000 -0.00001 2.06354 R26 2.06462 0.00003 -0.00002 0.00001 -0.00001 2.06460 R27 9.09158 0.00004 0.00600 0.00563 0.01163 9.10321 R28 2.91518 -0.00005 -0.00018 -0.00003 -0.00021 2.91497 R29 2.06628 0.00001 0.00004 -0.00003 0.00001 2.06629 R30 2.69799 0.00003 -0.00013 0.00016 0.00003 2.69803 R31 2.88377 0.00003 0.00006 0.00009 0.00015 2.88392 R32 2.89694 -0.00001 -0.00014 0.00001 -0.00013 2.89682 R33 2.07316 -0.00002 -0.00011 0.00000 -0.00011 2.07305 R34 2.69799 0.00007 0.00033 0.00004 0.00036 2.69836 R35 2.67298 0.00008 0.00021 0.00011 0.00032 2.67330 R36 2.94064 0.00000 0.00009 0.00001 0.00010 2.94074 R37 2.08062 0.00001 0.00002 0.00000 0.00002 2.08063 R38 2.66861 -0.00002 -0.00012 0.00003 -0.00009 2.66851 R39 2.92236 0.00000 -0.00005 0.00003 -0.00003 2.92233 R40 2.07749 -0.00001 -0.00003 0.00000 -0.00003 2.07746 R41 2.67098 0.00006 0.00009 0.00002 0.00012 2.67109 R42 2.07147 0.00000 0.00000 0.00001 0.00001 2.07148 R43 5.46756 0.00000 0.00030 -0.00045 -0.00016 5.46741 R44 2.71134 0.00016 0.00026 0.00026 0.00052 2.71186 R45 1.85925 0.00001 0.00009 -0.00002 0.00006 1.85932 R46 1.83312 0.00000 0.00001 0.00000 0.00001 1.83314 R47 2.50564 0.00004 0.00005 0.00002 0.00006 2.50570 R48 2.31148 -0.00007 -0.00005 -0.00002 -0.00007 2.31141 R49 2.74001 -0.00003 0.00003 -0.00003 0.00000 2.74001 R50 2.91441 -0.00006 0.00000 -0.00013 -0.00012 2.91429 R51 2.06857 0.00000 -0.00004 -0.00001 -0.00005 2.06852 R52 2.70495 -0.00003 -0.00031 -0.00003 -0.00033 2.70461 R53 2.90596 0.00000 -0.00010 -0.00006 -0.00016 2.90581 R54 2.93706 -0.00003 -0.00021 -0.00007 -0.00028 2.93678 R55 2.06728 -0.00001 -0.00007 0.00000 -0.00007 2.06722 R56 2.73248 -0.00005 -0.00018 -0.00011 -0.00029 2.73219 R57 2.63308 0.00009 0.00029 0.00011 0.00040 2.63349 R58 2.89683 0.00002 0.00008 0.00003 0.00011 2.89694 R59 2.07796 0.00001 0.00003 0.00000 0.00003 2.07799 R60 2.66348 -0.00002 0.00002 -0.00004 -0.00002 2.66346 R61 2.94677 -0.00005 0.00009 -0.00012 -0.00003 2.94673 R62 2.06452 -0.00001 -0.00005 0.00000 -0.00005 2.06448 R63 2.70266 0.00003 0.00012 0.00001 0.00013 2.70279 R64 2.05133 -0.00001 -0.00002 -0.00001 -0.00003 2.05131 R65 2.71043 0.00003 0.00018 0.00001 0.00019 2.71062 R66 1.85327 -0.00001 0.00000 -0.00001 -0.00001 1.85327 R67 1.83706 0.00001 0.00002 0.00001 0.00002 1.83708 R68 2.50118 -0.00003 0.00015 0.00005 0.00020 2.50138 R69 2.31589 0.00010 0.00002 0.00002 0.00003 2.31593 R70 2.73843 0.00003 0.00005 0.00003 0.00008 2.73851 R71 2.05975 0.00000 0.00001 0.00000 0.00001 2.05976 R72 2.05615 0.00003 0.00006 0.00001 0.00007 2.05622 R73 2.06178 -0.00003 -0.00010 -0.00004 -0.00014 2.06164 R74 2.90825 -0.00006 0.00000 -0.00008 -0.00007 2.90818 R75 2.06971 0.00000 0.00005 -0.00001 0.00004 2.06975 R76 2.69386 0.00002 -0.00036 0.00019 -0.00017 2.69369 R77 2.89251 -0.00003 0.00012 -0.00003 0.00009 2.89259 R78 2.90737 -0.00002 -0.00004 -0.00005 -0.00009 2.90728 R79 2.06889 0.00000 -0.00003 0.00001 -0.00002 2.06887 R80 2.68071 -0.00003 -0.00020 0.00000 -0.00020 2.68052 R81 2.67020 0.00007 0.00026 0.00002 0.00027 2.67048 R82 2.91613 0.00004 0.00011 0.00001 0.00011 2.91624 R83 2.06897 0.00000 0.00003 -0.00001 0.00002 2.06899 R84 2.66387 -0.00005 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3.13203 -0.00002 -0.00012 -0.00006 -0.00019 3.13185 D304 0.00666 0.00000 -0.00021 0.00006 -0.00015 0.00651 D305 1.03933 0.00001 0.00023 0.00015 0.00038 1.03970 D306 3.12738 0.00001 0.00023 0.00013 0.00036 3.12774 D307 -1.06809 0.00001 0.00021 0.00015 0.00036 -1.06772 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.022816 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-1.110371D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:22:15 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.166614 0.842325 1.503479 2 6 0 -5.310502 -0.126609 -0.487610 3 6 0 -6.015283 0.988260 -1.269219 4 6 0 -7.391553 1.220382 -0.633855 5 6 0 -7.273034 1.259009 0.867922 6 1 0 -6.179356 0.665482 -2.304890 7 1 0 -7.778502 2.183505 -0.996957 8 1 0 -8.107178 1.640137 1.446124 9 1 0 -5.887685 -1.055397 -0.490962 10 8 0 -5.088324 0.297171 0.857954 11 8 0 -3.991767 -0.320119 -0.939119 12 8 0 -5.252019 2.191969 -1.214684 13 1 0 -4.628609 2.185274 -1.961691 14 8 0 -8.199511 0.138902 -1.106171 15 1 0 -9.021117 0.113881 -0.590569 16 6 0 -5.950992 0.800765 2.996821 17 8 0 -6.592418 1.692413 3.781198 18 8 0 -5.260924 -0.057979 3.490332 19 6 0 -6.917656 3.034117 3.380495 20 1 0 -7.995468 3.123844 3.217467 21 1 0 -6.628013 3.677451 4.213947 22 1 0 -6.382731 3.332865 2.475925 23 6 0 -2.385548 -0.664415 -2.587418 24 6 0 -1.412473 -1.358265 -0.473771 25 6 0 -1.887291 -2.741434 -0.933408 26 6 0 -3.351492 -2.656494 -1.453575 27 6 0 -3.682279 -1.241975 -1.983829 28 1 0 -1.945232 -1.379059 -3.288133 29 1 0 -1.876462 -3.398086 -0.049698 30 1 0 -3.412043 -3.350965 -2.303634 31 1 0 -4.490861 -1.289868 -2.722418 32 1 0 -2.046188 -1.039137 0.362884 33 8 0 -1.488050 -0.382418 -1.513452 34 8 0 -0.095839 -1.401084 0.041861 35 8 0 -1.077394 -3.247898 -1.973426 36 1 0 -0.177545 -3.411647 -1.610753 37 8 0 -4.314071 -2.948170 -0.460449 38 1 0 -4.278509 -3.896000 -0.257083 39 6 0 -2.664103 0.654985 -3.301967 40 8 0 -2.805019 0.460130 -4.605941 41 8 0 -2.796230 1.736416 -2.745970 42 6 0 1.810035 -0.038677 0.410326 43 6 0 3.763111 -1.408770 0.279599 44 6 0 3.355996 -1.573890 -1.211090 45 6 0 1.864429 -1.900247 -1.348173 46 6 0 1.001192 -0.798757 -0.660354 47 1 0 2.419487 0.725933 -0.081733 48 1 0 3.939878 -2.410521 -1.621336 49 1 0 1.628944 -1.932793 -2.414469 50 1 0 0.640252 -0.088195 -1.397337 51 1 0 4.054951 -2.363358 0.727102 52 8 0 2.659728 -0.961239 1.099742 53 8 0 4.804059 -0.483173 0.321662 54 8 0 3.562606 -0.388837 -1.945591 55 1 0 4.516195 -0.168460 -1.883213 56 8 0 1.561846 -3.204520 -0.845234 57 1 0 1.363872 -3.113939 0.102217 58 6 0 0.794482 0.715077 1.284962 59 8 0 0.607371 0.551854 2.585137 60 8 0 0.086744 1.527810 0.701429 61 6 0 1.246713 -0.414175 3.455821 62 1 0 0.611584 -0.436411 4.341354 63 1 0 1.287102 -1.396953 2.990532 64 1 0 2.244690 -0.070640 3.731947 65 6 0 7.161742 -0.093557 0.363755 66 6 0 6.905196 1.958787 1.541588 67 6 0 5.724573 1.428964 2.373628 68 6 0 5.807539 -0.106543 2.503339 69 6 0 5.977246 -0.735659 1.107402 70 1 0 8.082703 -0.343983 0.901087 71 1 0 4.804523 1.681723 1.836650 72 1 0 6.680082 -0.365343 3.113031 73 1 0 6.134477 -1.818657 1.206324 74 1 0 6.760944 3.017431 1.302743 75 8 0 7.002870 1.320440 0.278644 76 8 0 8.058765 1.765519 2.334643 77 1 0 8.791697 2.271204 1.948555 78 8 0 5.652336 2.089410 3.616851 79 1 0 6.537976 2.030237 4.014766 80 8 0 4.690091 -0.668984 3.162600 81 1 0 3.914557 -0.521467 2.592043 82 6 0 7.283979 -0.599222 -1.075822 83 8 0 8.399666 -1.322344 -1.224031 84 8 0 6.483544 -0.399542 -1.968430 85 6 0 8.629972 -1.872055 -2.540178 86 1 0 8.691235 -1.068136 -3.276723 87 1 0 9.576416 -2.405989 -2.467228 88 1 0 7.819859 -2.552511 -2.813093 89 6 0 -3.130785 1.617511 -5.416314 90 1 0 -3.150260 1.250255 -6.440632 91 1 0 -4.107344 2.014084 -5.129012 92 1 0 -2.366243 2.386098 -5.289778 93 19 0 -2.488099 1.814270 0.081923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943824 0.0243722 0.0219244 Leave Link 202 at Thu Oct 23 11:22:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.6110654646 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:22:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:22:18 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:22:18 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000859 0.000665 -0.000559 Rot= 1.000000 0.000029 -0.000009 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85500604119 Leave Link 401 at Thu Oct 23 11:22:36 2014, MaxMem= 1048576000 cpu: 141.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07535860580 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07535860580 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=7.45D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -3496.07542062146 Delta-E= -0.000062015655 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542062146 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.106D+01 Coeff: -0.617D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.10D-04 DE=-6.20D-05 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 E= -3496.07542086787 Delta-E= -0.000000246411 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542086787 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-07 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.609D+00 0.435D+00 Coeff: -0.448D-01 0.609D+00 0.435D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.05D-04 DE=-2.46D-07 OVMax= 1.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.09D+00 4.83D-01 E= -3496.07542138245 Delta-E= -0.000000514579 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542138245 IErMin= 4 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.194D+00 0.248D+00 0.574D+00 Coeff: -0.159D-01 0.194D+00 0.248D+00 0.574D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=4.86D-05 DE=-5.15D-07 OVMax= 5.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.09D+00 5.37D-01 7.09D-01 E= -3496.07542142052 Delta-E= -0.000000038075 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542142052 IErMin= 5 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.668D-01 0.119D+00 0.373D+00 0.447D+00 Coeff: -0.589D-02 0.668D-01 0.119D+00 0.373D+00 0.447D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.05D-05 DE=-3.81D-08 OVMax= 2.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.26D-08 CP: 1.00D+00 1.09D+00 5.49D-01 7.62D-01 5.83D-01 E= -3496.07542142994 Delta-E= -0.000000009415 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542142994 IErMin= 6 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-03 0.416D-02 0.243D-01 0.108D+00 0.238D+00 0.626D+00 Coeff: -0.619D-03 0.416D-02 0.243D-01 0.108D+00 0.238D+00 0.626D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=4.06D-06 DE=-9.42D-09 OVMax= 7.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.09D+00 5.53D-01 7.75D-01 6.37D-01 CP: 6.78D-01 E= -3496.07542143011 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542143011 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.464D-02 0.238D-02 0.276D-01 0.993D-01 0.380D+00 Coeff-Com: 0.495D+00 Coeff: 0.233D-03-0.464D-02 0.238D-02 0.276D-01 0.993D-01 0.380D+00 Coeff: 0.495D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.13D-06 DE=-1.69D-10 OVMax= 5.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.13D-09 CP: 1.00D+00 1.09D+00 5.53D-01 7.77D-01 6.45D-01 CP: 7.42D-01 5.57D-01 E= -3496.07542143026 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07542143026 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.343D-02-0.165D-02 0.317D-02 0.308D-01 0.152D+00 Coeff-Com: 0.293D+00 0.526D+00 Coeff: 0.218D-03-0.343D-02-0.165D-02 0.317D-02 0.308D-01 0.152D+00 Coeff: 0.293D+00 0.526D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=7.44D-07 DE=-1.53D-10 OVMax= 1.77D-06 SCF Done: E(RB3LYP) = -3496.07542143 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470082383473D+03 PE=-2.576760420527D+04 EE= 1.000383533490D+04 Leave Link 502 at Thu Oct 23 11:25:48 2014, MaxMem= 1048576000 cpu: 1530.9 (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 11:25:49 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:25:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:27:01 2014, MaxMem= 1048576000 cpu: 574.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.84818729D+00 6.17058704D-01-2.31347053D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054249 0.000008875 0.000024867 2 6 -0.000026899 -0.000021756 0.000025255 3 6 -0.000011953 -0.000012776 -0.000008791 4 6 0.000029224 0.000035584 0.000034850 5 6 -0.000018515 -0.000009832 -0.000010126 6 1 0.000000606 -0.000002659 0.000003045 7 1 -0.000006357 -0.000003911 -0.000002584 8 1 0.000000793 0.000010737 -0.000008831 9 1 0.000001933 0.000002695 0.000000004 10 8 0.000023019 -0.000012342 -0.000005748 11 8 0.000051450 0.000095194 -0.000043989 12 8 0.000015095 0.000012953 0.000001303 13 1 0.000000965 -0.000001199 0.000007508 14 8 -0.000024242 -0.000015520 -0.000030965 15 1 0.000004323 -0.000013608 0.000016669 16 6 -0.000079443 0.000074049 -0.000052475 17 8 0.000065893 0.000056284 0.000002242 18 8 0.000003628 -0.000026697 0.000019076 19 6 -0.000031122 -0.000080320 0.000039968 20 1 -0.000000546 0.000008853 -0.000005866 21 1 -0.000009822 0.000005091 0.000002895 22 1 -0.000001631 0.000015734 0.000002363 23 6 -0.000030437 -0.000019176 -0.000010540 24 6 -0.000037082 -0.000003347 -0.000030131 25 6 -0.000004142 0.000003057 0.000019732 26 6 0.000017166 0.000006710 -0.000023859 27 6 -0.000006542 -0.000067321 0.000017118 28 1 0.000003035 -0.000002514 -0.000002185 29 1 0.000004543 0.000002253 0.000003656 30 1 -0.000006286 0.000000786 0.000002166 31 1 -0.000001299 0.000004527 0.000001413 32 1 -0.000000503 0.000010367 0.000006643 33 8 0.000051503 0.000006966 0.000037793 34 8 -0.000042480 -0.000063328 0.000052015 35 8 0.000011173 -0.000009915 0.000001561 36 1 -0.000021230 0.000020858 -0.000006365 37 8 -0.000013622 -0.000007284 0.000017808 38 1 0.000003075 0.000002973 0.000002658 39 6 0.000001498 0.000042577 0.000036330 40 8 -0.000009033 0.000007689 -0.000027084 41 8 0.000000106 -0.000027907 -0.000013718 42 6 -0.000058031 -0.000008454 -0.000042746 43 6 -0.000072206 -0.000019624 0.000019490 44 6 0.000024672 0.000028176 0.000015451 45 6 -0.000046547 0.000002319 0.000027905 46 6 0.000114092 0.000053823 -0.000037488 47 1 0.000009718 0.000002525 0.000006307 48 1 -0.000000867 -0.000003268 -0.000004629 49 1 -0.000003916 -0.000012014 0.000000521 50 1 -0.000014061 -0.000002047 0.000000654 51 1 0.000006009 -0.000008091 -0.000006895 52 8 0.000042120 0.000032395 -0.000001750 53 8 0.000035733 -0.000033274 -0.000052443 54 8 0.000022765 -0.000021277 -0.000013214 55 1 -0.000004166 0.000006662 0.000004472 56 8 0.000024499 -0.000016878 -0.000006079 57 1 0.000005401 0.000002111 -0.000010208 58 6 0.000018438 -0.000051123 0.000064484 59 8 0.000017610 0.000048879 -0.000031743 60 8 -0.000027332 0.000025658 -0.000018439 61 6 -0.000000010 -0.000023266 -0.000006444 62 1 -0.000003831 -0.000001628 -0.000001077 63 1 -0.000006648 0.000000649 -0.000003921 64 1 -0.000001921 0.000006598 0.000002179 65 6 0.000026981 -0.000111051 -0.000004073 66 6 -0.000016284 -0.000030689 -0.000019891 67 6 0.000007002 0.000032115 0.000012960 68 6 0.000008170 -0.000007992 0.000000485 69 6 0.000009931 0.000030276 0.000023600 70 1 -0.000002889 0.000021186 -0.000002545 71 1 -0.000003392 0.000001257 -0.000003849 72 1 -0.000001347 0.000001411 -0.000003181 73 1 -0.000011091 -0.000004751 0.000010208 74 1 0.000005863 0.000004753 -0.000003042 75 8 -0.000030752 0.000080980 -0.000008863 76 8 0.000012626 0.000018428 0.000023322 77 1 0.000004009 -0.000008792 -0.000013055 78 8 0.000006314 -0.000015144 -0.000011507 79 1 -0.000005470 0.000004799 -0.000003764 80 8 -0.000000727 -0.000008567 0.000002373 81 1 -0.000001024 0.000006497 -0.000002030 82 6 -0.000079246 0.000055201 -0.000045891 83 8 0.000040204 -0.000032982 -0.000007069 84 8 0.000024836 -0.000004685 0.000042009 85 6 -0.000012888 -0.000002950 0.000020849 86 1 0.000003653 -0.000002005 -0.000003335 87 1 -0.000000607 -0.000005297 -0.000000904 88 1 -0.000002617 -0.000000066 -0.000005190 89 6 0.000012013 -0.000031803 0.000019404 90 1 -0.000000795 -0.000003492 -0.000001225 91 1 -0.000003723 -0.000000329 -0.000001211 92 1 -0.000003193 0.000001859 -0.000002516 93 19 -0.000027165 -0.000030420 -0.000012138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114092 RMS 0.000026457 Leave Link 716 at Thu Oct 23 11:27:01 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 0.000085433 RMS 0.000011920 Search for a local minimum. Step number 56 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11920D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.68D-06 DEPred=-1.11D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 4.3261D+00 6.7731D-02 Trust test= 1.51D+00 RLast= 2.26D-02 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 ITU= 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00054 0.00104 0.00157 0.00311 0.00351 Eigenvalues --- 0.00371 0.00427 0.00503 0.00542 0.00603 Eigenvalues --- 0.00687 0.00738 0.00813 0.00930 0.01039 Eigenvalues --- 0.01145 0.01214 0.01260 0.01338 0.01364 Eigenvalues --- 0.01427 0.01490 0.01538 0.01541 0.01571 Eigenvalues --- 0.01585 0.01603 0.01649 0.01688 0.01699 Eigenvalues --- 0.01710 0.01793 0.01979 0.02045 0.02172 Eigenvalues --- 0.02217 0.02273 0.02322 0.02472 0.02569 Eigenvalues --- 0.02755 0.02798 0.02940 0.03049 0.03161 Eigenvalues --- 0.03434 0.03542 0.03636 0.03811 0.03936 Eigenvalues --- 0.04089 0.04150 0.04333 0.04391 0.04458 Eigenvalues --- 0.04536 0.04623 0.04689 0.04740 0.04799 Eigenvalues --- 0.04819 0.04871 0.04902 0.04944 0.05020 Eigenvalues --- 0.05090 0.05164 0.05205 0.05331 0.05414 Eigenvalues --- 0.05527 0.05547 0.05592 0.05671 0.05709 Eigenvalues --- 0.05772 0.05927 0.06032 0.06107 0.06234 Eigenvalues --- 0.06358 0.06459 0.06537 0.06615 0.06740 Eigenvalues --- 0.06822 0.06936 0.06992 0.07046 0.07077 Eigenvalues --- 0.07118 0.07150 0.07299 0.07388 0.07484 Eigenvalues --- 0.07552 0.07667 0.07715 0.07915 0.08013 Eigenvalues --- 0.08140 0.08231 0.08507 0.08759 0.08832 Eigenvalues --- 0.09195 0.09705 0.09908 0.10283 0.10359 Eigenvalues --- 0.10372 0.10479 0.10791 0.10804 0.10934 Eigenvalues --- 0.11176 0.11305 0.11644 0.12143 0.12611 Eigenvalues --- 0.12790 0.13202 0.13546 0.13916 0.14540 Eigenvalues --- 0.14832 0.15149 0.15304 0.15579 0.15831 Eigenvalues --- 0.15927 0.15974 0.15993 0.16000 0.16004 Eigenvalues --- 0.16009 0.16013 0.16019 0.16033 0.16060 Eigenvalues --- 0.16068 0.16072 0.16153 0.16291 0.16430 Eigenvalues --- 0.16875 0.16969 0.17141 0.17372 0.17568 Eigenvalues --- 0.17943 0.18093 0.18302 0.18783 0.19070 Eigenvalues --- 0.19550 0.19837 0.20100 0.20527 0.20727 Eigenvalues --- 0.21102 0.21801 0.22087 0.23249 0.23864 Eigenvalues --- 0.24509 0.24789 0.25003 0.25009 0.25100 Eigenvalues --- 0.25204 0.25434 0.25791 0.25965 0.26049 Eigenvalues --- 0.26191 0.26407 0.26506 0.26763 0.26871 Eigenvalues --- 0.26943 0.27194 0.27529 0.27730 0.28242 Eigenvalues --- 0.28843 0.28909 0.29366 0.29696 0.30196 Eigenvalues --- 0.31092 0.31361 0.31465 0.31488 0.31523 Eigenvalues --- 0.31579 0.31634 0.31654 0.31752 0.31813 Eigenvalues --- 0.31828 0.31847 0.31922 0.31956 0.31965 Eigenvalues --- 0.32000 0.32031 0.32068 0.32120 0.32874 Eigenvalues --- 0.33671 0.33760 0.34011 0.34128 0.34151 Eigenvalues --- 0.34171 0.34210 0.34224 0.34232 0.34258 Eigenvalues --- 0.34276 0.34383 0.34463 0.34569 0.35004 Eigenvalues --- 0.35166 0.37741 0.39055 0.39673 0.39997 Eigenvalues --- 0.40309 0.40813 0.41010 0.41591 0.41782 Eigenvalues --- 0.41962 0.42698 0.42849 0.43137 0.43272 Eigenvalues --- 0.43660 0.43994 0.44428 0.44505 0.44919 Eigenvalues --- 0.45292 0.45571 0.45619 0.45697 0.46368 Eigenvalues --- 0.48950 0.49378 0.51498 0.53186 0.54019 Eigenvalues --- 0.54839 0.54933 0.55917 0.56379 0.56820 Eigenvalues --- 0.57399 0.57606 0.57745 0.57934 0.58095 Eigenvalues --- 0.58167 0.69193 0.82742 0.89417 0.95063 Eigenvalues --- 0.96485 0.96945 1.01300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-2.31423354D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.89D-06 SmlDif= 1.00D-05 RMS Error= 0.4768732818D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28813 0.05108 -0.53897 0.01271 0.18705 Iteration 1 RMS(Cart)= 0.00277893 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ITry= 1 IFail=0 DXMaxC= 1.56D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53655 0.00002 0.00000 0.00002 0.00002 2.53657 R2 2.58872 0.00000 0.00004 0.00003 0.00007 2.58879 R3 2.85235 -0.00001 -0.00007 0.00001 -0.00005 2.85230 R4 2.89724 -0.00001 -0.00006 0.00000 -0.00006 2.89718 R5 2.06646 0.00000 0.00001 -0.00002 -0.00001 2.06646 R6 2.69873 0.00000 -0.00007 -0.00001 -0.00008 2.69865 R7 2.65933 0.00002 -0.00005 0.00002 -0.00003 2.65930 R8 2.89794 0.00000 0.00001 -0.00003 -0.00002 2.89792 R9 2.07330 0.00000 0.00000 -0.00001 -0.00001 2.07329 R10 2.69540 0.00002 0.00012 0.00003 0.00015 2.69555 R11 2.84771 -0.00001 -0.00003 -0.00001 -0.00004 2.84767 R12 2.07799 0.00000 -0.00002 0.00000 -0.00002 2.07797 R13 2.70269 0.00004 0.00002 0.00006 0.00008 2.70277 R14 2.04874 0.00000 0.00000 0.00000 -0.00001 2.04873 R15 5.87489 -0.00003 -0.00034 0.00079 0.00045 5.87534 R16 2.69709 0.00002 0.00001 0.00005 0.00006 2.69715 R17 5.29770 -0.00003 0.00023 -0.00001 0.00021 5.29791 R18 1.83868 -0.00001 -0.00002 0.00000 -0.00002 1.83866 R19 1.83363 0.00000 -0.00002 0.00001 -0.00001 1.83362 R20 2.55058 -0.00003 -0.00006 -0.00004 -0.00010 2.55048 R21 2.28116 0.00003 -0.00001 0.00003 0.00003 2.28119 R22 2.71655 -0.00007 -0.00006 -0.00010 -0.00016 2.71639 R23 10.44404 0.00001 -0.00034 0.00208 0.00174 10.44577 R24 2.06691 0.00000 0.00000 0.00002 0.00001 2.06692 R25 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R26 2.06460 0.00002 0.00000 0.00000 0.00000 2.06460 R27 9.10321 0.00003 0.00209 0.00494 0.00704 9.11025 R28 2.91497 -0.00001 -0.00015 0.00002 -0.00013 2.91483 R29 2.06629 0.00000 0.00001 0.00000 0.00001 2.06630 R30 2.69803 0.00002 0.00002 0.00003 0.00005 2.69808 R31 2.88392 0.00000 0.00010 -0.00003 0.00007 2.88399 R32 2.89682 -0.00002 -0.00012 -0.00003 -0.00015 2.89667 R33 2.07305 0.00001 -0.00007 0.00002 -0.00005 2.07300 R34 2.69836 -0.00002 0.00022 -0.00006 0.00017 2.69852 R35 2.67330 0.00001 0.00019 0.00002 0.00021 2.67351 R36 2.94074 0.00000 0.00002 -0.00003 -0.00001 2.94073 R37 2.08063 0.00000 0.00002 -0.00001 0.00001 2.08064 R38 2.66851 0.00000 -0.00008 0.00003 -0.00005 2.66847 R39 2.92233 -0.00001 -0.00008 0.00005 -0.00003 2.92230 R40 2.07746 0.00000 -0.00002 0.00000 -0.00002 2.07743 R41 2.67109 0.00002 0.00010 0.00001 0.00011 2.67120 R42 2.07148 0.00000 0.00001 0.00000 0.00001 2.07149 R43 5.46741 0.00002 0.00042 0.00006 0.00047 5.46788 R44 2.71186 0.00009 0.00033 0.00016 0.00049 2.71235 R45 1.85932 -0.00003 0.00004 -0.00004 0.00000 1.85932 R46 1.83314 0.00000 0.00001 0.00000 0.00001 1.83314 R47 2.50570 0.00001 0.00005 0.00000 0.00005 2.50575 R48 2.31141 -0.00003 -0.00006 -0.00001 -0.00007 2.31134 R49 2.74001 -0.00003 -0.00002 -0.00004 -0.00006 2.73995 R50 2.91429 -0.00004 -0.00011 -0.00006 -0.00016 2.91413 R51 2.06852 0.00000 -0.00001 -0.00002 -0.00003 2.06849 R52 2.70461 0.00000 -0.00018 -0.00002 -0.00020 2.70441 R53 2.90581 0.00001 -0.00006 -0.00001 -0.00006 2.90574 R54 2.93678 -0.00001 -0.00023 0.00003 -0.00019 2.93659 R55 2.06722 0.00001 -0.00004 0.00002 -0.00002 2.06719 R56 2.73219 -0.00002 -0.00016 -0.00006 -0.00022 2.73197 R57 2.63349 0.00000 0.00027 -0.00003 0.00025 2.63373 R58 2.89694 0.00002 0.00007 0.00007 0.00014 2.89708 R59 2.07799 0.00000 0.00003 0.00000 0.00002 2.07801 R60 2.66346 0.00000 -0.00001 -0.00001 -0.00002 2.66344 R61 2.94673 0.00001 0.00001 0.00009 0.00010 2.94683 R62 2.06448 0.00000 -0.00003 0.00001 -0.00003 2.06445 R63 2.70279 0.00000 0.00008 -0.00002 0.00007 2.70286 R64 2.05131 0.00000 -0.00002 0.00001 -0.00001 2.05130 R65 2.71062 0.00000 0.00012 -0.00001 0.00012 2.71074 R66 1.85327 0.00000 0.00000 0.00000 0.00000 1.85327 R67 1.83708 -0.00001 0.00001 -0.00001 0.00000 1.83708 R68 2.50138 -0.00004 0.00006 -0.00001 0.00006 2.50143 R69 2.31593 0.00004 0.00006 0.00000 0.00006 2.31598 R70 2.73851 0.00001 0.00008 0.00001 0.00009 2.73861 R71 2.05976 0.00000 0.00001 0.00000 0.00001 2.05977 R72 2.05622 0.00000 0.00004 -0.00001 0.00004 2.05626 R73 2.06164 0.00000 -0.00009 0.00000 -0.00009 2.06155 R74 2.90818 -0.00002 -0.00007 0.00001 -0.00007 2.90811 R75 2.06975 -0.00001 0.00002 -0.00002 0.00000 2.06975 R76 2.69369 0.00007 -0.00010 0.00016 0.00006 2.69375 R77 2.89259 -0.00002 0.00006 -0.00004 0.00002 2.89261 R78 2.90728 0.00000 -0.00007 0.00000 -0.00007 2.90720 R79 2.06887 0.00000 -0.00002 0.00001 0.00000 2.06886 R80 2.68052 0.00000 -0.00014 0.00001 -0.00013 2.68039 R81 2.67048 0.00002 0.00021 -0.00001 0.00020 2.67068 R82 2.91624 0.00002 0.00012 -0.00002 0.00009 2.91633 R83 2.06899 0.00000 0.00003 0.00000 0.00002 2.06901 R84 2.66378 -0.00002 -0.00007 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-0.00028 3.13156 D304 0.00651 0.00000 -0.00013 0.00007 -0.00006 0.00645 D305 1.03970 0.00001 0.00048 0.00029 0.00076 1.04047 D306 3.12774 0.00001 0.00046 0.00027 0.00073 3.12847 D307 -1.06772 0.00001 0.00046 0.00029 0.00076 -1.06697 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015643 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-6.700947D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:27:01 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.165165 0.841612 1.505037 2 6 0 -5.309839 -0.126467 -0.486762 3 6 0 -6.015298 0.988331 -1.267795 4 6 0 -7.391245 1.220069 -0.631612 5 6 0 -7.271990 1.258192 0.870098 6 1 0 -6.179871 0.665663 -2.303415 7 1 0 -7.778593 2.183192 -0.994253 8 1 0 -8.106101 1.638768 1.448705 9 1 0 -5.886842 -1.055363 -0.490091 10 8 0 -5.086997 0.297059 0.858724 11 8 0 -3.991355 -0.319449 -0.939186 12 8 0 -5.252154 2.192220 -1.213542 13 1 0 -4.629228 2.185681 -1.960940 14 8 0 -8.199295 0.138520 -1.103739 15 1 0 -9.020277 0.112724 -0.587189 16 6 0 -5.949008 0.799022 2.998245 17 8 0 -6.590130 1.689797 3.783770 18 8 0 -5.258498 -0.059945 3.490780 19 6 0 -6.918710 3.030967 3.384317 20 1 0 -7.996969 3.118535 3.223030 21 1 0 -6.629160 3.674434 4.217697 22 1 0 -6.385811 3.331371 2.479102 23 6 0 -2.385737 -0.663761 -2.587798 24 6 0 -1.411755 -1.357466 -0.474499 25 6 0 -1.886426 -2.740622 -0.934062 26 6 0 -3.350898 -2.655951 -1.453488 27 6 0 -3.682080 -1.241556 -1.983778 28 1 0 -1.945444 -1.378206 -3.288738 29 1 0 -1.875025 -3.397376 -0.050429 30 1 0 -3.411796 -3.350581 -2.303376 31 1 0 -4.490877 -1.289643 -2.722123 32 1 0 -2.045045 -1.038384 0.362465 33 8 0 -1.487926 -0.381484 -1.514131 34 8 0 -0.094749 -1.399966 0.040518 35 8 0 -1.076955 -3.246724 -1.974553 36 1 0 -0.176942 -3.410438 -1.612264 37 8 0 -4.312933 -2.947694 -0.459776 38 1 0 -4.277063 -3.895505 -0.256358 39 6 0 -2.664883 0.655632 -3.302207 40 8 0 -2.805396 0.460682 -4.606236 41 8 0 -2.797518 1.736979 -2.746244 42 6 0 1.810427 -0.036121 0.406594 43 6 0 3.763107 -1.407357 0.279257 44 6 0 3.357185 -1.573988 -1.211483 45 6 0 1.865550 -1.899900 -1.349706 46 6 0 1.001945 -0.797931 -0.663004 47 1 0 2.419944 0.727887 -0.086285 48 1 0 3.940971 -2.411393 -1.620320 49 1 0 1.631096 -1.932652 -2.416207 50 1 0 0.640137 -0.088555 -1.400697 51 1 0 4.053730 -2.361576 0.728308 52 8 0 2.659713 -0.957480 1.097898 53 8 0 4.805071 -0.482692 0.320976 54 8 0 3.564963 -0.389951 -1.947275 55 1 0 4.518466 -0.169524 -1.883783 56 8 0 1.562226 -3.204079 -0.846870 57 1 0 1.363122 -3.113244 0.100317 58 6 0 0.794500 0.718533 1.279959 59 8 0 0.604700 0.554321 2.579651 60 8 0 0.088440 1.532269 0.695730 61 6 0 1.240676 -0.414207 3.450108 62 1 0 0.604448 -0.435696 4.334879 63 1 0 1.278824 -1.396579 2.983731 64 1 0 2.239212 -0.073687 3.727757 65 6 0 7.162698 -0.094390 0.365345 66 6 0 6.906146 1.959022 1.541378 67 6 0 5.724502 1.430614 2.372798 68 6 0 5.806231 -0.104909 2.503669 69 6 0 5.977191 -0.735222 1.108404 70 1 0 8.083170 -0.344941 0.903450 71 1 0 4.805041 1.683526 1.834860 72 1 0 6.677790 -0.363839 3.114692 73 1 0 6.133623 -1.818232 1.208328 74 1 0 6.762840 3.017584 1.301611 75 8 0 7.004636 1.319660 0.279086 76 8 0 8.058931 1.765736 2.335756 77 1 0 8.792635 2.270229 1.949555 78 8 0 5.651685 2.091933 3.615479 79 1 0 6.537092 2.032872 4.013925 80 8 0 4.687517 -0.666073 3.161888 81 1 0 3.912607 -0.516886 2.590937 82 6 0 7.285564 -0.601079 -1.073830 83 8 0 8.400143 -1.326419 -1.220293 84 8 0 6.486414 -0.400570 -1.967327 85 6 0 8.630686 -1.877592 -2.535767 86 1 0 8.694930 -1.074349 -3.272803 87 1 0 9.575691 -2.413870 -2.461295 88 1 0 7.819201 -2.556174 -2.809278 89 6 0 -3.131296 1.617923 -5.416701 90 1 0 -3.151417 1.250450 -6.440933 91 1 0 -4.107579 2.014879 -5.128989 92 1 0 -2.366473 2.386345 -5.290805 93 19 0 -2.488024 1.815827 0.080809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943931 0.0243730 0.0219251 Leave Link 202 at Thu Oct 23 11:27:01 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8797.8158034009 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:27:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:27:04 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:27:04 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000524 0.000517 -0.000356 Rot= 1.000000 0.000015 -0.000011 -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 11:27:07 2014, MaxMem= 1048576000 cpu: 17.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07538961034 DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07538961034 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=4.85D-04 OVMax= 6.55D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.96D-06 CP: 1.00D+00 E= -3496.07542188321 Delta-E= -0.000032272868 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542188321 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-01 0.106D+01 Coeff: -0.606D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=8.30D-05 DE=-3.23D-05 OVMax= 1.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.07D+00 E= -3496.07542199010 Delta-E= -0.000000106884 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542199010 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.616D+00 0.430D+00 Coeff: -0.457D-01 0.616D+00 0.430D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=5.77D-05 DE=-1.07D-07 OVMax= 1.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 1.00D+00 1.09D+00 4.72D-01 E= -3496.07542230300 Delta-E= -0.000000312901 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542230300 IErMin= 4 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.200D+00 0.244D+00 0.573D+00 Coeff: -0.166D-01 0.200D+00 0.244D+00 0.573D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.37D-05 DE=-3.13D-07 OVMax= 3.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.09D+00 5.21D-01 7.09D-01 E= -3496.07542232487 Delta-E= -0.000000021870 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542232487 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.679D-01 0.115D+00 0.370D+00 0.453D+00 Coeff: -0.608D-02 0.679D-01 0.115D+00 0.370D+00 0.453D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=8.69D-06 DE=-2.19D-08 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.09D+00 5.34D-01 7.62D-01 5.95D-01 E= -3496.07542233023 Delta-E= -0.000000005361 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542233023 IErMin= 6 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 6.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-03 0.365D-02 0.218D-01 0.102D+00 0.229D+00 0.644D+00 Coeff: -0.583D-03 0.365D-02 0.218D-01 0.102D+00 0.229D+00 0.644D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.10D-06 DE=-5.36D-09 OVMax= 4.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.09D+00 5.38D-01 7.78D-01 6.44D-01 CP: 7.13D-01 E= -3496.07542233060 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542233060 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.525D-02 0.997D-03 0.224D-01 0.909D-01 0.380D+00 Coeff-Com: 0.511D+00 Coeff: 0.287D-03-0.525D-02 0.997D-03 0.224D-01 0.909D-01 0.380D+00 Coeff: 0.511D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=9.81D-07 DE=-3.75D-10 OVMax= 2.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.61D-09 CP: 1.00D+00 1.09D+00 5.38D-01 7.80D-01 6.55D-01 CP: 7.75D-01 5.88D-01 E= -3496.07542233003 Delta-E= 0.000000000569 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07542233060 IErMin= 8 ErrMin= 8.20D-08 ErrMax= 8.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.368D-02-0.203D-02 0.128D-02 0.279D-01 0.153D+00 Coeff-Com: 0.303D+00 0.521D+00 Coeff: 0.241D-03-0.368D-02-0.203D-02 0.128D-02 0.279D-01 0.153D+00 Coeff: 0.303D+00 0.521D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=4.10D-07 DE= 5.69D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.07542233 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0075 KE= 3.470082332658D+03 PE=-2.576800948403D+04 EE= 1.000403592564D+04 Leave Link 502 at Thu Oct 23 11:30:17 2014, MaxMem= 1048576000 cpu: 1515.4 (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 11:30:18 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:30:18 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 Thu Oct 23 11:31:30 2014, MaxMem= 1048576000 cpu: 577.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.85620728D+00 6.13818970D-01-2.31072837D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037452 -0.000006214 -0.000004665 2 6 -0.000030288 -0.000024540 -0.000011017 3 6 0.000001943 0.000026447 -0.000001824 4 6 0.000022275 0.000015376 0.000026904 5 6 -0.000016384 -0.000000597 -0.000007681 6 1 0.000000209 -0.000000200 0.000000645 7 1 -0.000009702 -0.000000130 -0.000001653 8 1 0.000003708 0.000008799 -0.000002534 9 1 0.000008709 -0.000004697 0.000011482 10 8 0.000007423 0.000003629 0.000026878 11 8 0.000056951 0.000054037 -0.000032332 12 8 -0.000022680 -0.000016349 0.000008809 13 1 0.000002324 -0.000002813 -0.000005985 14 8 -0.000006780 -0.000005072 -0.000036515 15 1 0.000001623 -0.000007962 0.000018355 16 6 -0.000066545 0.000071854 -0.000038271 17 8 0.000056890 0.000031760 0.000034328 18 8 0.000013081 -0.000023513 0.000013760 19 6 -0.000028105 -0.000055735 0.000016295 20 1 -0.000000799 0.000010341 -0.000007832 21 1 -0.000008945 0.000003326 0.000003633 22 1 0.000003397 0.000015187 0.000004606 23 6 -0.000013378 0.000018664 -0.000019858 24 6 0.000026626 0.000059224 -0.000063175 25 6 -0.000037008 -0.000008070 0.000023761 26 6 -0.000000611 -0.000006521 0.000010137 27 6 -0.000036212 -0.000050286 0.000027002 28 1 -0.000000509 -0.000000782 0.000008005 29 1 0.000006095 -0.000002294 0.000001283 30 1 -0.000005827 0.000002282 -0.000005525 31 1 -0.000002988 0.000002598 0.000003464 32 1 -0.000009300 0.000000585 0.000013606 33 8 0.000031165 -0.000045530 0.000070127 34 8 -0.000001844 -0.000027021 -0.000000459 35 8 0.000018346 -0.000012783 0.000005769 36 1 -0.000014186 0.000008105 -0.000019406 37 8 0.000010314 0.000006787 -0.000005724 38 1 0.000000424 0.000005052 0.000002756 39 6 0.000033560 -0.000024513 -0.000018841 40 8 -0.000013393 0.000024471 -0.000007420 41 8 -0.000001308 0.000003594 -0.000007909 42 6 -0.000031989 0.000019874 -0.000023717 43 6 0.000010887 0.000060525 0.000055752 44 6 -0.000003497 -0.000000078 -0.000025454 45 6 -0.000020832 -0.000013570 0.000025032 46 6 0.000031459 0.000002677 0.000013436 47 1 0.000008537 -0.000001099 -0.000004137 48 1 -0.000001410 -0.000001854 0.000006018 49 1 -0.000000243 -0.000004257 -0.000007609 50 1 0.000001155 0.000000765 -0.000002501 51 1 0.000001171 -0.000018702 -0.000010346 52 8 0.000019102 -0.000010805 0.000009312 53 8 0.000005160 -0.000074652 -0.000050388 54 8 0.000028005 -0.000000090 0.000006191 55 1 -0.000002445 0.000007334 -0.000001305 56 8 0.000005101 0.000021942 0.000011782 57 1 0.000003901 0.000001784 -0.000000336 58 6 -0.000059971 -0.000039150 0.000006927 59 8 0.000066281 0.000041350 -0.000006069 60 8 0.000016419 -0.000003409 0.000004333 61 6 -0.000052339 -0.000029432 -0.000011998 62 1 -0.000003731 -0.000002215 -0.000003456 63 1 0.000008053 0.000011570 0.000003841 64 1 0.000006822 0.000017342 0.000007531 65 6 0.000035885 -0.000073735 -0.000022979 66 6 0.000030632 -0.000018870 0.000010595 67 6 -0.000011319 -0.000016014 -0.000001801 68 6 0.000006920 0.000020926 -0.000000252 69 6 -0.000030738 0.000029763 0.000004161 70 1 -0.000009378 0.000018925 0.000005329 71 1 0.000001611 0.000010026 -0.000005460 72 1 0.000006217 -0.000007733 -0.000007290 73 1 -0.000003002 -0.000009297 0.000014421 74 1 -0.000001134 0.000005990 -0.000006283 75 8 -0.000017521 0.000066818 -0.000010863 76 8 -0.000016681 0.000012395 -0.000009863 77 1 -0.000001306 -0.000006703 -0.000007059 78 8 0.000003296 0.000001281 0.000004656 79 1 -0.000004676 0.000001917 -0.000002202 80 8 0.000013793 0.000002478 0.000013285 81 1 -0.000001554 -0.000007226 -0.000016406 82 6 -0.000022544 0.000012399 0.000015157 83 8 -0.000002912 -0.000005971 -0.000019685 84 8 0.000009442 -0.000001007 -0.000002910 85 6 -0.000004088 -0.000010469 0.000015209 86 1 0.000002233 0.000000522 -0.000000945 87 1 -0.000001714 -0.000004258 -0.000001389 88 1 -0.000002048 -0.000000690 -0.000003962 89 6 -0.000001259 -0.000015738 0.000003983 90 1 0.000000629 -0.000005330 0.000000679 91 1 -0.000002036 -0.000002899 -0.000001334 92 1 -0.000001766 -0.000000719 0.000001847 93 19 -0.000026302 -0.000029126 -0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074652 RMS 0.000021555 Leave Link 716 at Thu Oct 23 11:31:30 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 0.000077806 RMS 0.000011421 Search for a local minimum. Step number 57 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11421D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -9.00D-07 DEPred=-6.70D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.59D-02 DXMaxT set to 2.57D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 ITU= 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00052 0.00100 0.00159 0.00287 0.00341 Eigenvalues --- 0.00372 0.00391 0.00460 0.00534 0.00604 Eigenvalues --- 0.00693 0.00730 0.00805 0.00923 0.00999 Eigenvalues --- 0.01141 0.01217 0.01257 0.01331 0.01360 Eigenvalues --- 0.01426 0.01472 0.01525 0.01545 0.01581 Eigenvalues --- 0.01588 0.01603 0.01638 0.01675 0.01696 Eigenvalues --- 0.01713 0.01794 0.01950 0.01994 0.02119 Eigenvalues --- 0.02214 0.02278 0.02330 0.02478 0.02565 Eigenvalues --- 0.02752 0.02766 0.02968 0.03016 0.03127 Eigenvalues --- 0.03433 0.03524 0.03617 0.03820 0.03932 Eigenvalues --- 0.04088 0.04144 0.04342 0.04396 0.04466 Eigenvalues --- 0.04521 0.04624 0.04689 0.04732 0.04805 Eigenvalues --- 0.04812 0.04859 0.04941 0.04972 0.05015 Eigenvalues --- 0.05078 0.05172 0.05219 0.05332 0.05419 Eigenvalues --- 0.05531 0.05548 0.05586 0.05680 0.05710 Eigenvalues --- 0.05823 0.05930 0.06035 0.06102 0.06234 Eigenvalues --- 0.06344 0.06450 0.06538 0.06632 0.06744 Eigenvalues --- 0.06827 0.06989 0.07009 0.07049 0.07079 Eigenvalues --- 0.07120 0.07155 0.07287 0.07401 0.07476 Eigenvalues --- 0.07541 0.07681 0.07771 0.07916 0.08041 Eigenvalues --- 0.08157 0.08212 0.08526 0.08768 0.08840 Eigenvalues --- 0.09184 0.09661 0.09946 0.10305 0.10359 Eigenvalues --- 0.10376 0.10495 0.10790 0.10804 0.10935 Eigenvalues --- 0.11187 0.11308 0.11630 0.12148 0.12622 Eigenvalues --- 0.12789 0.13192 0.13545 0.13944 0.14545 Eigenvalues --- 0.14777 0.15103 0.15308 0.15497 0.15852 Eigenvalues --- 0.15931 0.15975 0.15990 0.15999 0.16002 Eigenvalues --- 0.16007 0.16011 0.16024 0.16030 0.16063 Eigenvalues --- 0.16067 0.16075 0.16161 0.16317 0.16434 Eigenvalues --- 0.16790 0.16979 0.17093 0.17387 0.17546 Eigenvalues --- 0.17953 0.18096 0.18295 0.18834 0.19277 Eigenvalues --- 0.19664 0.19875 0.20103 0.20518 0.20779 Eigenvalues --- 0.21114 0.21870 0.22212 0.23241 0.23850 Eigenvalues --- 0.24649 0.24771 0.25009 0.25078 0.25148 Eigenvalues --- 0.25232 0.25430 0.25840 0.25975 0.26115 Eigenvalues --- 0.26306 0.26475 0.26530 0.26776 0.26884 Eigenvalues --- 0.27042 0.27220 0.27552 0.27668 0.28365 Eigenvalues --- 0.28840 0.28905 0.29368 0.29687 0.30192 Eigenvalues --- 0.31176 0.31406 0.31455 0.31490 0.31556 Eigenvalues --- 0.31596 0.31636 0.31657 0.31756 0.31812 Eigenvalues --- 0.31833 0.31896 0.31933 0.31958 0.31976 Eigenvalues --- 0.32016 0.32030 0.32100 0.32190 0.32911 Eigenvalues --- 0.33741 0.33952 0.34011 0.34137 0.34166 Eigenvalues --- 0.34211 0.34222 0.34232 0.34236 0.34267 Eigenvalues --- 0.34307 0.34383 0.34462 0.34633 0.35167 Eigenvalues --- 0.35474 0.37929 0.38562 0.39540 0.40031 Eigenvalues --- 0.40275 0.40643 0.41082 0.41398 0.41820 Eigenvalues --- 0.42164 0.42711 0.42826 0.43147 0.43323 Eigenvalues --- 0.43728 0.44083 0.44489 0.44559 0.45199 Eigenvalues --- 0.45371 0.45582 0.45659 0.46148 0.46774 Eigenvalues --- 0.49078 0.49350 0.51501 0.53253 0.54035 Eigenvalues --- 0.54826 0.55214 0.56135 0.56342 0.56910 Eigenvalues --- 0.57305 0.57597 0.57759 0.57938 0.58095 Eigenvalues --- 0.58179 0.69061 0.84590 0.89736 0.95051 Eigenvalues --- 0.96831 0.97324 1.01266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.70298131D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.77D-06 SmlDif= 1.00D-05 RMS Error= 0.3873546408D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29400 0.04355 -0.48718 0.02800 0.12163 Iteration 1 RMS(Cart)= 0.00259311 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ITry= 1 IFail=0 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 0.00001 0.00001 0.00001 0.00002 2.53658 R2 2.58879 -0.00001 0.00005 0.00001 0.00006 2.58885 R3 2.85230 0.00000 -0.00005 0.00005 0.00000 2.85230 R4 2.89718 0.00002 -0.00002 0.00000 -0.00001 2.89716 R5 2.06646 0.00000 -0.00002 0.00000 -0.00001 2.06644 R6 2.69865 0.00002 -0.00001 0.00002 0.00002 2.69867 R7 2.65930 0.00003 0.00002 0.00002 0.00004 2.65934 R8 2.89792 -0.00001 -0.00003 0.00001 -0.00002 2.89790 R9 2.07329 0.00000 0.00000 -0.00001 -0.00001 2.07328 R10 2.69555 -0.00003 0.00008 -0.00001 0.00007 2.69561 R11 2.84767 -0.00001 -0.00005 0.00001 -0.00004 2.84763 R12 2.07797 0.00000 -0.00001 0.00000 -0.00002 2.07795 R13 2.70277 0.00002 0.00007 0.00003 0.00010 2.70287 R14 2.04873 0.00000 0.00000 -0.00001 -0.00001 2.04872 R15 5.87534 -0.00002 -0.00136 0.00070 -0.00066 5.87468 R16 2.69715 0.00000 0.00005 0.00000 0.00005 2.69720 R17 5.29791 -0.00002 -0.00090 0.00010 -0.00080 5.29711 R18 1.83866 0.00001 -0.00001 0.00000 -0.00001 1.83865 R19 1.83362 0.00001 -0.00001 0.00001 0.00001 1.83363 R20 2.55048 -0.00002 -0.00004 -0.00003 -0.00007 2.55041 R21 2.28119 0.00003 0.00002 0.00002 0.00004 2.28123 R22 2.71639 -0.00004 -0.00010 -0.00005 -0.00015 2.71623 R23 10.44577 0.00001 -0.00139 0.00198 0.00059 10.44637 R24 2.06692 0.00000 0.00001 0.00001 0.00002 2.06694 R25 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R26 2.06460 0.00002 0.00001 0.00000 0.00001 2.06460 R27 9.11025 0.00002 0.00046 0.00454 0.00501 9.11526 R28 2.91483 0.00003 -0.00009 0.00004 -0.00005 2.91478 R29 2.06630 0.00000 -0.00001 0.00000 -0.00001 2.06629 R30 2.69808 0.00003 0.00009 0.00003 0.00012 2.69820 R31 2.88399 0.00001 0.00008 -0.00001 0.00007 2.88406 R32 2.89667 0.00002 -0.00008 0.00003 -0.00005 2.89661 R33 2.07300 0.00001 -0.00003 0.00002 -0.00001 2.07300 R34 2.69852 -0.00005 0.00010 -0.00010 0.00000 2.69852 R35 2.67351 0.00001 0.00013 0.00002 0.00015 2.67367 R36 2.94073 0.00000 -0.00003 0.00000 -0.00002 2.94070 R37 2.08064 0.00000 0.00001 -0.00001 0.00000 2.08064 R38 2.66847 0.00002 -0.00002 0.00003 0.00001 2.66848 R39 2.92230 -0.00002 -0.00001 -0.00006 -0.00008 2.92223 R40 2.07743 0.00000 -0.00001 0.00001 -0.00001 2.07743 R41 2.67120 -0.00002 0.00008 -0.00003 0.00005 2.67125 R42 2.07149 0.00000 0.00001 0.00000 0.00000 2.07149 R43 5.46788 0.00003 0.00042 0.00013 0.00055 5.46843 R44 2.71235 0.00001 0.00029 0.00006 0.00034 2.71269 R45 1.85932 -0.00002 0.00000 -0.00002 -0.00002 1.85930 R46 1.83314 0.00000 0.00001 0.00000 0.00000 1.83314 R47 2.50575 0.00000 0.00004 0.00000 0.00003 2.50579 R48 2.31134 0.00000 -0.00005 0.00000 -0.00004 2.31130 R49 2.73995 -0.00001 -0.00004 -0.00001 -0.00005 2.73990 R50 2.91413 -0.00003 -0.00013 -0.00003 -0.00016 2.91396 R51 2.06849 0.00001 0.00000 -0.00001 -0.00002 2.06848 R52 2.70441 0.00002 -0.00007 0.00000 -0.00006 2.70435 R53 2.90574 0.00001 -0.00001 -0.00003 -0.00005 2.90570 R54 2.93659 0.00000 -0.00013 0.00003 -0.00011 2.93648 R55 2.06719 0.00001 -0.00001 0.00002 0.00001 2.06720 R56 2.73197 0.00001 -0.00011 -0.00004 -0.00015 2.73183 R57 2.63373 -0.00005 0.00018 -0.00009 0.00008 2.63382 R58 2.89708 0.00001 0.00006 0.00002 0.00008 2.89716 R59 2.07801 0.00000 0.00002 -0.00001 0.00001 2.07802 R60 2.66344 0.00001 -0.00002 0.00002 0.00000 2.66344 R61 2.94683 -0.00001 -0.00004 -0.00003 -0.00007 2.94676 R62 2.06445 0.00001 -0.00002 0.00001 -0.00001 2.06444 R63 2.70286 -0.00002 0.00003 -0.00003 0.00001 2.70286 R64 2.05130 0.00000 -0.00002 0.00001 -0.00001 2.05129 R65 2.71074 -0.00002 0.00007 -0.00004 0.00003 2.71077 R66 1.85327 0.00000 0.00000 0.00000 -0.00001 1.85326 R67 1.83708 0.00000 0.00000 0.00000 0.00000 1.83708 R68 2.50143 -0.00002 0.00000 0.00005 0.00005 2.50149 R69 2.31598 -0.00001 0.00005 -0.00003 0.00003 2.31601 R70 2.73861 -0.00001 0.00007 -0.00002 0.00005 2.73866 R71 2.05977 0.00000 0.00001 0.00000 0.00001 2.05978 R72 2.05626 -0.00001 0.00002 -0.00001 0.00002 2.05628 R73 2.06155 0.00001 -0.00006 0.00001 -0.00005 2.06150 R74 2.90811 0.00000 -0.00007 0.00003 -0.00004 2.90807 R75 2.06975 -0.00001 -0.00001 -0.00002 -0.00002 2.06973 R76 2.69375 0.00006 0.00009 0.00005 0.00014 2.69389 R77 2.89261 -0.00001 0.00000 -0.00003 -0.00003 2.89258 R78 2.90720 0.00001 -0.00006 0.00003 -0.00003 2.90717 R79 2.06886 0.00001 0.00000 0.00000 0.00000 2.06887 R80 2.68039 0.00000 -0.00008 0.00000 -0.00007 2.68032 R81 2.67068 -0.00002 0.00011 -0.00001 0.00010 2.67078 R82 2.91633 -0.00001 0.00007 -0.00005 0.00002 2.91635 R83 2.06901 0.00000 0.00001 0.00000 0.00002 2.06903 R84 2.66371 0.00001 -0.00006 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0.00057 0.00033 0.00090 1.04136 D306 3.12847 0.00000 0.00054 0.00031 0.00086 3.12933 D307 -1.06697 0.00001 0.00056 0.00033 0.00090 -1.06607 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014357 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-4.424454D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:31:31 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.163349 0.841139 1.506503 2 6 0 -5.308988 -0.126026 -0.486190 3 6 0 -6.015150 0.988829 -1.266491 4 6 0 -7.390696 1.220220 -0.629337 5 6 0 -7.270584 1.257782 0.872297 6 1 0 -6.180363 0.666352 -2.302063 7 1 0 -7.778492 2.183364 -0.991417 8 1 0 -8.104506 1.637969 1.451417 9 1 0 -5.885751 -1.055063 -0.489516 10 8 0 -5.085419 0.297070 0.859321 11 8 0 -3.990744 -0.318432 -0.939623 12 8 0 -5.252062 2.192809 -1.212541 13 1 0 -4.629605 2.186413 -1.960324 14 8 0 -8.198910 0.138668 -1.101340 15 1 0 -9.019105 0.111900 -0.583585 16 6 0 -5.946617 0.797341 2.999590 17 8 0 -6.587089 1.687352 3.786448 18 8 0 -5.255760 -0.062041 3.490964 19 6 0 -6.918508 3.028079 3.388149 20 1 0 -7.997113 3.113861 3.228152 21 1 0 -6.629198 3.671569 4.221592 22 1 0 -6.387148 3.329989 2.482526 23 6 0 -2.385648 -0.662988 -2.588482 24 6 0 -1.410976 -1.357049 -0.475607 25 6 0 -1.885985 -2.740059 -0.935165 26 6 0 -3.350656 -2.655148 -1.453951 27 6 0 -3.681827 -1.240763 -1.984157 28 1 0 -1.945523 -1.377324 -3.289631 29 1 0 -1.874276 -3.396946 -0.051636 30 1 0 -3.412123 -3.349791 -2.303781 31 1 0 -4.490828 -1.288784 -2.722286 32 1 0 -2.043804 -1.037953 0.361697 33 8 0 -1.487489 -0.380831 -1.514989 34 8 0 -0.093708 -1.399795 0.038944 35 8 0 -1.077039 -3.246122 -1.976092 36 1 0 -0.176900 -3.410119 -1.614270 37 8 0 -4.312297 -2.946619 -0.459741 38 1 0 -4.276481 -3.894426 -0.256294 39 6 0 -2.665005 0.656504 -3.302706 40 8 0 -2.805679 0.461687 -4.606755 41 8 0 -2.797577 1.737767 -2.746614 42 6 0 1.810851 -0.034863 0.403897 43 6 0 3.763317 -1.406884 0.279074 44 6 0 3.358364 -1.574655 -1.211742 45 6 0 1.866677 -1.900112 -1.350936 46 6 0 1.002863 -0.797784 -0.665159 47 1 0 2.420427 0.728845 -0.089355 48 1 0 3.942058 -2.412685 -1.619439 49 1 0 1.633054 -1.933069 -2.417609 50 1 0 0.640606 -0.089192 -1.403379 51 1 0 4.053128 -2.360826 0.729245 52 8 0 2.659862 -0.955374 1.096597 53 8 0 4.805926 -0.482855 0.320253 54 8 0 3.567196 -0.391370 -1.948443 55 1 0 4.520610 -0.170860 -1.883961 56 8 0 1.562507 -3.204049 -0.847975 57 1 0 1.362548 -3.112833 0.098996 58 6 0 0.794353 0.720181 1.276217 59 8 0 0.602396 0.555139 2.575514 60 8 0 0.089653 1.534716 0.691432 61 6 0 1.235556 -0.415396 3.445832 62 1 0 0.597903 -0.436943 4.329581 63 1 0 1.272759 -1.397244 2.978256 64 1 0 2.234179 -0.076837 3.725455 65 6 0 7.163211 -0.094536 0.366589 66 6 0 6.905232 1.960243 1.540021 67 6 0 5.722984 1.432674 2.371082 68 6 0 5.804743 -0.102708 2.503706 69 6 0 5.977118 -0.734589 1.109343 70 1 0 8.083332 -0.344248 0.905662 71 1 0 4.803924 1.684870 1.832105 72 1 0 6.675703 -0.360891 3.115890 73 1 0 6.133362 -1.817496 1.210672 74 1 0 6.762027 3.018515 1.298907 75 8 0 7.004915 1.319455 0.278590 76 8 0 8.057383 1.768110 2.335691 77 1 0 8.791470 2.271791 1.949141 78 8 0 5.649097 2.095303 3.612979 79 1 0 6.534248 2.036984 4.012100 80 8 0 4.685384 -0.663289 3.161328 81 1 0 3.910958 -0.513884 2.589776 82 6 0 7.287034 -0.602843 -1.071916 83 8 0 8.400791 -1.329985 -1.216240 84 8 0 6.489117 -0.402315 -1.966452 85 6 0 8.631880 -1.883186 -2.530743 86 1 0 8.698931 -1.080947 -3.268630 87 1 0 9.575598 -2.421468 -2.454394 88 1 0 7.819269 -2.560270 -2.804624 89 6 0 -3.131830 1.618964 -5.417016 90 1 0 -3.152544 1.251537 -6.441253 91 1 0 -4.107892 2.016102 -5.128795 92 1 0 -2.366828 2.387281 -5.291520 93 19 0 -2.487791 1.816720 0.080024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943947 0.0243763 0.0219282 Leave Link 202 at Thu Oct 23 11:31:31 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8798.1275913010 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:31:31 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= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:31:34 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:31:34 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000475 0.000359 -0.000375 Rot= 1.000000 0.000012 -0.000010 -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 11:31:36 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07539682000 DIIS: error= 6.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07539682000 IErMin= 1 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=4.23D-04 OVMax= 5.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.93D-06 CP: 1.00D+00 E= -3496.07542257656 Delta-E= -0.000025756559 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542257656 IErMin= 2 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-01 0.106D+01 Coeff: -0.607D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.10D-04 DE=-2.58D-05 OVMax= 1.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.07D+00 E= -3496.07542263266 Delta-E= -0.000000056096 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542263266 IErMin= 2 ErrMin= 9.63D-06 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.629D+00 0.417D+00 Coeff: -0.462D-01 0.629D+00 0.417D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=7.46D-05 DE=-5.61D-08 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.00D+00 1.09D+00 4.71D-01 E= -3496.07542290456 Delta-E= -0.000000271906 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542290456 IErMin= 4 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.204D+00 0.234D+00 0.579D+00 Coeff: -0.167D-01 0.204D+00 0.234D+00 0.579D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.99D-05 DE=-2.72D-07 OVMax= 3.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.09D-01 E= -3496.07542292077 Delta-E= -0.000000016205 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542292077 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.684D-01 0.110D+00 0.379D+00 0.449D+00 Coeff: -0.602D-02 0.684D-01 0.110D+00 0.379D+00 0.449D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=8.44D-06 DE=-1.62D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.68D-01 5.89D-01 E= -3496.07542292519 Delta-E= -0.000000004426 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542292519 IErMin= 6 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03 0.409D-02 0.208D-01 0.102D+00 0.215D+00 0.658D+00 Coeff: -0.594D-03 0.409D-02 0.208D-01 0.102D+00 0.215D+00 0.658D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.71D-06 DE=-4.43D-09 OVMax= 3.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.09D+00 5.32D-01 7.83D-01 6.35D-01 CP: 7.30D-01 E= -3496.07542292508 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.07542292519 IErMin= 7 ErrMin= 9.55D-08 ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.513D-02 0.707D-03 0.207D-01 0.813D-01 0.386D+00 Coeff-Com: 0.516D+00 Coeff: 0.285D-03-0.513D-02 0.707D-03 0.207D-01 0.813D-01 0.386D+00 Coeff: 0.516D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=8.18D-07 DE= 1.15D-10 OVMax= 2.18D-06 SCF Done: E(RB3LYP) = -3496.07542293 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0075 KE= 3.470082238861D+03 PE=-2.576862986244D+04 EE= 1.000434460936D+04 Leave Link 502 at Thu Oct 23 11:34:26 2014, MaxMem= 1048576000 cpu: 1352.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:34:26 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:34:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:35:39 2014, MaxMem= 1048576000 cpu: 578.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.86379265D+00 6.11276555D-01-2.30714111D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008340 -0.000023713 -0.000022596 2 6 -0.000026515 -0.000020743 -0.000028779 3 6 0.000012592 0.000040748 0.000005854 4 6 0.000006298 -0.000003801 0.000012165 5 6 -0.000007726 0.000005002 -0.000008142 6 1 -0.000000953 -0.000000517 -0.000000209 7 1 -0.000005822 0.000004522 -0.000002345 8 1 0.000002515 0.000004328 0.000000833 9 1 0.000012308 -0.000004294 0.000015336 10 8 -0.000003845 0.000020214 0.000036047 11 8 0.000035671 0.000023547 -0.000014126 12 8 -0.000035056 -0.000025080 0.000011720 13 1 0.000001624 -0.000004839 -0.000011552 14 8 0.000005285 0.000005307 -0.000025966 15 1 0.000003741 -0.000002732 0.000015103 16 6 -0.000023724 0.000062983 -0.000020389 17 8 0.000048064 0.000002295 0.000037797 18 8 0.000008197 -0.000016682 0.000010707 19 6 -0.000026095 -0.000023160 -0.000001038 20 1 0.000000004 0.000008833 -0.000009420 21 1 -0.000007295 0.000000522 0.000004025 22 1 0.000003855 0.000016853 0.000009181 23 6 0.000007008 0.000032913 -0.000025719 24 6 0.000041417 0.000087009 -0.000044552 25 6 -0.000031750 -0.000021037 0.000021113 26 6 -0.000010795 -0.000005026 0.000028618 27 6 -0.000039471 -0.000016512 0.000022983 28 1 -0.000003049 -0.000004997 0.000010067 29 1 0.000005732 -0.000002852 0.000000647 30 1 -0.000001600 -0.000002865 -0.000002691 31 1 -0.000001016 0.000002659 0.000001057 32 1 -0.000018021 -0.000010021 0.000013495 33 8 0.000012290 -0.000066606 0.000046899 34 8 0.000010808 0.000027876 -0.000038188 35 8 0.000025201 -0.000012511 0.000000097 36 1 -0.000017506 0.000014917 -0.000004691 37 8 0.000025120 -0.000007161 -0.000015966 38 1 -0.000003824 0.000004196 0.000006869 39 6 0.000052713 -0.000045208 -0.000026677 40 8 -0.000015376 0.000012954 0.000012165 41 8 -0.000012176 0.000022028 -0.000002340 42 6 -0.000009767 0.000031465 -0.000007210 43 6 0.000071787 0.000093191 0.000046219 44 6 -0.000023157 -0.000018900 -0.000053082 45 6 -0.000000872 -0.000035084 0.000030449 46 6 -0.000043201 -0.000034993 0.000033524 47 1 0.000007792 -0.000005132 -0.000008493 48 1 0.000001174 -0.000000720 0.000009966 49 1 0.000002669 -0.000002820 -0.000009810 50 1 0.000006480 0.000008229 -0.000000985 51 1 -0.000001200 -0.000015923 -0.000006245 52 8 -0.000013050 -0.000028590 0.000011599 53 8 -0.000015212 -0.000090407 -0.000031058 54 8 0.000010382 0.000010136 0.000012124 55 1 -0.000000909 -0.000003163 -0.000004967 56 8 0.000018463 0.000016970 -0.000001814 57 1 -0.000002471 -0.000000077 -0.000006918 58 6 -0.000080287 -0.000016954 -0.000011796 59 8 0.000086304 0.000039428 0.000000640 60 8 0.000039331 -0.000022856 0.000023169 61 6 -0.000078838 -0.000034719 -0.000015654 62 1 -0.000005357 -0.000002708 -0.000005327 63 1 0.000017794 0.000016466 0.000009996 64 1 0.000019104 0.000021743 0.000003768 65 6 0.000033827 -0.000012576 -0.000032964 66 6 0.000049143 -0.000000692 0.000025882 67 6 -0.000015887 -0.000040102 -0.000007993 68 6 -0.000004170 0.000027165 0.000003454 69 6 -0.000042349 0.000026538 -0.000005150 70 1 -0.000009521 0.000009164 0.000006022 71 1 0.000006018 0.000010868 -0.000002570 72 1 0.000007250 -0.000008941 -0.000006706 73 1 0.000001424 -0.000008909 0.000009940 74 1 -0.000004890 0.000005940 -0.000007444 75 8 -0.000000906 0.000027027 -0.000007211 76 8 -0.000026403 0.000005041 -0.000032012 77 1 -0.000004689 -0.000004087 -0.000001267 78 8 0.000001635 0.000014896 0.000012699 79 1 -0.000003906 -0.000000851 -0.000004110 80 8 0.000018846 0.000011204 0.000025227 81 1 -0.000009195 -0.000008959 -0.000012748 82 6 0.000021381 -0.000026284 0.000056173 83 8 -0.000028351 0.000012408 -0.000023855 84 8 -0.000006271 0.000010531 -0.000032828 85 6 0.000001957 -0.000015238 0.000005771 86 1 0.000000963 0.000001362 0.000000659 87 1 -0.000002037 -0.000003303 -0.000001121 88 1 -0.000001248 -0.000000995 -0.000001955 89 6 -0.000003384 0.000000803 -0.000004981 90 1 0.000001420 -0.000006834 0.000002025 91 1 -0.000001637 -0.000005822 -0.000001067 92 1 -0.000001360 -0.000002840 0.000002724 93 19 -0.000021791 -0.000020446 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093191 RMS 0.000023390 Leave Link 716 at Thu Oct 23 11:35:39 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 0.000066670 RMS 0.000010915 Search for a local minimum. Step number 58 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10915D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -5.95D-07 DEPred=-4.42D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.29D-02 DXMaxT set to 2.57D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 ITU= 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00051 0.00103 0.00147 0.00246 0.00333 Eigenvalues --- 0.00363 0.00389 0.00454 0.00538 0.00604 Eigenvalues --- 0.00697 0.00718 0.00808 0.00893 0.00964 Eigenvalues --- 0.01132 0.01218 0.01252 0.01329 0.01350 Eigenvalues --- 0.01428 0.01442 0.01509 0.01545 0.01579 Eigenvalues --- 0.01586 0.01603 0.01627 0.01693 0.01697 Eigenvalues --- 0.01725 0.01798 0.01917 0.02000 0.02109 Eigenvalues --- 0.02212 0.02276 0.02330 0.02499 0.02577 Eigenvalues --- 0.02746 0.02759 0.02953 0.03006 0.03148 Eigenvalues --- 0.03432 0.03515 0.03620 0.03827 0.03970 Eigenvalues --- 0.04116 0.04144 0.04337 0.04401 0.04466 Eigenvalues --- 0.04506 0.04625 0.04689 0.04723 0.04801 Eigenvalues --- 0.04807 0.04850 0.04940 0.04980 0.05014 Eigenvalues --- 0.05071 0.05166 0.05254 0.05334 0.05424 Eigenvalues --- 0.05518 0.05540 0.05582 0.05694 0.05721 Eigenvalues --- 0.05805 0.05932 0.06061 0.06139 0.06241 Eigenvalues --- 0.06338 0.06480 0.06541 0.06627 0.06751 Eigenvalues --- 0.06838 0.07001 0.07009 0.07078 0.07097 Eigenvalues --- 0.07125 0.07230 0.07340 0.07428 0.07452 Eigenvalues --- 0.07530 0.07613 0.07696 0.07934 0.08027 Eigenvalues --- 0.08162 0.08218 0.08516 0.08774 0.08832 Eigenvalues --- 0.09194 0.09650 0.09941 0.10322 0.10360 Eigenvalues --- 0.10374 0.10508 0.10789 0.10805 0.10957 Eigenvalues --- 0.11143 0.11299 0.11625 0.12160 0.12622 Eigenvalues --- 0.12763 0.13196 0.13516 0.13951 0.14567 Eigenvalues --- 0.14750 0.15106 0.15319 0.15487 0.15861 Eigenvalues --- 0.15929 0.15985 0.15990 0.15998 0.16001 Eigenvalues --- 0.16007 0.16012 0.16026 0.16029 0.16066 Eigenvalues --- 0.16071 0.16100 0.16166 0.16364 0.16454 Eigenvalues --- 0.16794 0.16994 0.17060 0.17390 0.17551 Eigenvalues --- 0.17990 0.18177 0.18304 0.18862 0.19319 Eigenvalues --- 0.19701 0.19910 0.20226 0.20525 0.20691 Eigenvalues --- 0.21112 0.21819 0.22211 0.23290 0.23859 Eigenvalues --- 0.24649 0.24823 0.25010 0.25089 0.25135 Eigenvalues --- 0.25215 0.25511 0.25834 0.25987 0.26133 Eigenvalues --- 0.26431 0.26492 0.26662 0.26831 0.26913 Eigenvalues --- 0.27156 0.27283 0.27616 0.27798 0.28423 Eigenvalues --- 0.28841 0.29240 0.29374 0.29886 0.30445 Eigenvalues --- 0.31174 0.31411 0.31447 0.31496 0.31557 Eigenvalues --- 0.31620 0.31633 0.31661 0.31748 0.31813 Eigenvalues --- 0.31843 0.31912 0.31948 0.31960 0.31968 Eigenvalues --- 0.32027 0.32064 0.32106 0.32274 0.32954 Eigenvalues --- 0.33739 0.33898 0.34014 0.34138 0.34167 Eigenvalues --- 0.34210 0.34223 0.34232 0.34238 0.34271 Eigenvalues --- 0.34369 0.34407 0.34462 0.34649 0.35066 Eigenvalues --- 0.35186 0.37560 0.38474 0.39673 0.40069 Eigenvalues --- 0.40281 0.40557 0.41088 0.41499 0.41824 Eigenvalues --- 0.42500 0.42717 0.42812 0.43152 0.43346 Eigenvalues --- 0.43823 0.44144 0.44492 0.44604 0.45143 Eigenvalues --- 0.45413 0.45593 0.45662 0.46254 0.47721 Eigenvalues --- 0.49212 0.49280 0.51604 0.53539 0.54039 Eigenvalues --- 0.54715 0.55223 0.56096 0.56353 0.57165 Eigenvalues --- 0.57340 0.57656 0.57848 0.57937 0.58089 Eigenvalues --- 0.58200 0.68654 0.83124 0.89946 0.95154 Eigenvalues --- 0.96903 0.98776 1.01155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.44740436D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.86D-06 SmlDif= 1.00D-05 RMS Error= 0.3631110664D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45549 -0.05308 -0.56524 0.04162 0.12121 Iteration 1 RMS(Cart)= 0.00269199 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 1.90D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53658 0.00001 0.00002 0.00001 0.00003 2.53661 R2 2.58885 -0.00001 0.00004 -0.00001 0.00004 2.58889 R3 2.85230 0.00001 -0.00001 0.00006 0.00004 2.85234 R4 2.89716 0.00002 -0.00001 0.00001 0.00001 2.89717 R5 2.06644 0.00000 -0.00002 -0.00001 -0.00003 2.06641 R6 2.69867 0.00002 0.00004 0.00000 0.00004 2.69871 R7 2.65934 0.00002 0.00005 0.00000 0.00005 2.65939 R8 2.89790 -0.00001 -0.00003 0.00000 -0.00004 2.89787 R9 2.07328 0.00000 -0.00001 0.00000 0.00000 2.07327 R10 2.69561 -0.00004 0.00005 -0.00003 0.00002 2.69563 R11 2.84763 0.00000 -0.00005 0.00002 -0.00003 2.84759 R12 2.07795 0.00001 -0.00001 0.00001 0.00000 2.07795 R13 2.70287 0.00000 0.00010 -0.00001 0.00009 2.70296 R14 2.04872 0.00000 -0.00001 0.00000 -0.00001 2.04870 R15 5.87468 -0.00001 -0.00150 0.00104 -0.00046 5.87422 R16 2.69720 0.00000 0.00006 0.00000 0.00007 2.69727 R17 5.29711 -0.00001 -0.00134 0.00037 -0.00096 5.29614 R18 1.83865 0.00001 0.00000 0.00000 -0.00001 1.83864 R19 1.83363 0.00000 0.00001 0.00000 0.00001 1.83363 R20 2.55041 -0.00001 -0.00004 -0.00003 -0.00007 2.55034 R21 2.28123 0.00002 0.00003 0.00002 0.00006 2.28128 R22 2.71623 -0.00001 -0.00012 -0.00002 -0.00015 2.71609 R23 10.44637 0.00000 -0.00109 0.00277 0.00168 10.44804 R24 2.06694 0.00000 0.00001 0.00001 0.00002 2.06696 R25 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R26 2.06460 0.00001 0.00001 -0.00001 0.00000 2.06461 R27 9.11526 0.00002 0.00085 0.00532 0.00618 9.12143 R28 2.91478 0.00003 -0.00002 0.00002 0.00000 2.91478 R29 2.06629 0.00000 -0.00001 -0.00001 -0.00002 2.06627 R30 2.69820 0.00001 0.00010 0.00001 0.00011 2.69831 R31 2.88406 0.00000 0.00003 0.00002 0.00005 2.88411 R32 2.89661 0.00002 -0.00005 0.00003 -0.00002 2.89659 R33 2.07300 0.00002 0.00001 0.00002 0.00003 2.07303 R34 2.69852 -0.00005 -0.00004 -0.00007 -0.00010 2.69842 R35 2.67367 -0.00001 0.00007 0.00003 0.00010 2.67377 R36 2.94070 -0.00001 -0.00006 0.00001 -0.00005 2.94066 R37 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 R38 2.66848 0.00001 0.00002 0.00000 0.00002 2.66850 R39 2.92223 0.00001 -0.00003 0.00006 0.00003 2.92226 R40 2.07743 0.00001 -0.00001 0.00001 0.00000 2.07743 R41 2.67125 -0.00003 0.00004 -0.00003 0.00001 2.67126 R42 2.07149 0.00000 0.00000 0.00000 0.00001 2.07150 R43 5.46843 0.00003 0.00057 -0.00009 0.00047 5.46891 R44 2.71269 -0.00004 0.00023 0.00000 0.00023 2.71293 R45 1.85930 -0.00002 -0.00003 -0.00001 -0.00004 1.85926 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50579 -0.00001 0.00002 -0.00001 0.00002 2.50580 R48 2.31130 0.00002 -0.00003 0.00001 -0.00002 2.31128 R49 2.73990 0.00000 -0.00005 0.00000 -0.00005 2.73985 R50 2.91396 0.00000 -0.00013 -0.00003 -0.00016 2.91381 R51 2.06848 0.00000 0.00000 0.00000 -0.00001 2.06847 R52 2.70435 0.00002 0.00000 -0.00002 -0.00002 2.70433 R53 2.90570 0.00000 0.00001 -0.00002 -0.00001 2.90568 R54 2.93648 0.00002 -0.00005 0.00009 0.00004 2.93652 R55 2.06720 0.00001 0.00001 0.00001 0.00003 2.06723 R56 2.73183 0.00002 -0.00007 -0.00001 -0.00009 2.73174 R57 2.63382 -0.00007 0.00004 -0.00007 -0.00003 2.63379 R58 2.89716 -0.00001 0.00006 -0.00001 0.00005 2.89721 R59 2.07802 0.00000 0.00001 0.00000 0.00001 2.07803 R60 2.66344 0.00001 -0.00001 -0.00001 -0.00002 2.66342 R61 2.94676 0.00002 -0.00002 0.00002 0.00001 2.94676 R62 2.06444 0.00001 0.00000 0.00001 0.00001 2.06445 R63 2.70286 -0.00002 -0.00001 -0.00001 -0.00002 2.70285 R64 2.05129 0.00000 -0.00001 0.00001 0.00000 2.05129 R65 2.71077 -0.00002 0.00001 -0.00001 0.00000 2.71077 R66 1.85326 0.00000 0.00000 -0.00001 -0.00001 1.85325 R67 1.83708 -0.00001 -0.00001 0.00000 -0.00001 1.83707 R68 2.50149 -0.00001 -0.00002 0.00003 0.00000 2.50149 R69 2.31601 -0.00005 0.00003 -0.00003 0.00000 2.31601 R70 2.73866 -0.00002 0.00005 -0.00002 0.00002 2.73868 R71 2.05978 0.00000 0.00001 0.00000 0.00001 2.05979 R72 2.05628 -0.00002 0.00000 -0.00002 -0.00001 2.05626 R73 2.06150 0.00002 -0.00002 0.00003 0.00000 2.06150 R74 2.90807 0.00002 -0.00003 0.00007 0.00004 2.90811 R75 2.06973 -0.00001 -0.00003 0.00000 -0.00003 2.06969 R76 2.69389 0.00002 0.00018 0.00000 0.00018 2.69406 R77 2.89258 -0.00001 -0.00004 -0.00005 -0.00009 2.89249 R78 2.90717 0.00002 -0.00003 0.00002 -0.00001 2.90716 R79 2.06887 0.00001 0.00001 0.00001 0.00002 2.06889 R80 2.68032 0.00000 -0.00003 -0.00003 -0.00006 2.68026 R81 2.67078 -0.00004 0.00005 -0.00003 0.00002 2.67080 R82 2.91635 -0.00001 0.00002 -0.00005 -0.00003 2.91632 R83 2.06903 0.00000 0.00001 -0.00001 0.00000 2.06903 R84 2.66367 0.00002 -0.00003 0.00002 -0.00002 2.66366 R85 2.91118 0.00001 0.00000 0.00004 0.00004 2.91122 R86 2.07009 0.00000 -0.00001 0.00001 0.00000 2.07009 R87 2.67226 0.00000 0.00001 0.00000 0.00001 2.67227 R88 2.07644 0.00001 0.00001 0.00001 0.00002 2.07646 R89 1.83410 -0.00001 0.00001 -0.00001 0.00000 1.83410 R90 1.83818 0.00000 -0.00001 0.00000 -0.00001 1.83817 R91 1.84065 0.00001 0.00001 0.00001 0.00002 1.84067 R92 2.52830 -0.00002 0.00008 0.00000 0.00009 2.52838 R93 2.29668 0.00003 -0.00006 0.00000 -0.00006 2.29662 R94 2.73021 0.00000 -0.00003 0.00000 -0.00004 2.73018 R95 2.06367 0.00000 0.00001 0.00000 0.00001 2.06368 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05668 R99 2.06447 0.00000 0.00001 0.00000 0.00001 2.06447 R100 2.06256 0.00000 0.00001 0.00000 0.00001 2.06257 A1 2.15209 0.00000 -0.00001 -0.00005 -0.00007 2.15203 A2 2.20785 0.00000 -0.00006 0.00012 0.00007 2.20792 A3 1.92070 0.00000 0.00005 -0.00007 -0.00002 1.92067 A4 1.95338 0.00000 0.00005 0.00002 0.00007 1.95345 A5 1.91368 0.00000 0.00005 0.00000 0.00005 1.91373 A6 1.94647 0.00001 -0.00017 -0.00001 -0.00018 1.94629 A7 1.91468 0.00000 0.00000 -0.00003 -0.00003 1.91465 A8 1.95728 0.00000 0.00002 -0.00001 0.00001 1.95729 A9 1.76954 0.00000 0.00005 0.00003 0.00009 1.76963 A10 1.88748 0.00000 0.00001 0.00000 0.00000 1.88749 A11 1.91349 0.00000 -0.00003 0.00000 -0.00003 1.91346 A12 1.92636 0.00001 -0.00004 0.00001 -0.00003 1.92633 A13 1.87701 0.00000 0.00002 -0.00004 -0.00001 1.87700 A14 1.91429 -0.00001 0.00005 0.00006 0.00011 1.91440 A15 1.94372 0.00000 -0.00001 -0.00003 -0.00004 1.94368 A16 1.92442 0.00000 0.00000 0.00008 0.00009 1.92451 A17 1.88777 0.00000 0.00010 0.00003 0.00013 1.88790 A18 1.82932 -0.00001 -0.00005 -0.00010 -0.00016 1.82916 A19 1.91177 0.00000 0.00003 0.00001 0.00004 1.91181 A20 1.97440 0.00001 -0.00002 -0.00002 -0.00004 1.97436 A21 1.93305 0.00000 -0.00006 0.00001 -0.00005 1.93300 A22 2.12803 0.00000 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0.00001 -0.00010 0.00012 0.00003 -1.20498 D271 3.01863 0.00000 -0.00006 0.00008 0.00003 3.01866 D272 0.99769 0.00000 -0.00011 0.00011 0.00000 0.99769 D273 -1.02444 0.00000 -0.00015 -0.00004 -0.00019 -1.02462 D274 -3.11488 0.00000 -0.00017 -0.00004 -0.00020 -3.11509 D275 1.06078 0.00000 -0.00011 -0.00009 -0.00020 1.06058 D276 -2.90916 0.00000 -0.00059 -0.00007 -0.00066 -2.90982 D277 -0.81251 0.00000 -0.00060 -0.00007 -0.00067 -0.81318 D278 1.22590 0.00000 -0.00062 -0.00004 -0.00066 1.22524 D279 -0.89734 0.00000 0.00013 0.00000 0.00013 -0.89721 D280 1.17637 0.00000 0.00011 -0.00010 0.00001 1.17638 D281 -3.05382 -0.00001 0.00011 -0.00011 0.00000 -3.05382 D282 1.15199 0.00000 0.00010 0.00000 0.00011 1.15209 D283 -3.05750 0.00000 0.00008 -0.00009 -0.00001 -3.05751 D284 -1.00450 -0.00001 0.00007 -0.00010 -0.00002 -1.00453 D285 -3.07573 0.00000 0.00010 0.00003 0.00012 -3.07561 D286 -1.00203 0.00000 0.00007 -0.00006 0.00000 -1.00202 D287 1.05097 -0.00001 0.00007 -0.00007 -0.00001 1.05096 D288 -0.89774 0.00000 0.00007 0.00010 0.00017 -0.89757 D289 1.27595 0.00000 0.00006 0.00007 0.00013 1.27608 D290 -2.93081 0.00000 0.00003 0.00013 0.00016 -2.93065 D291 -1.13132 0.00000 0.00011 -0.00001 0.00010 -1.13123 D292 0.92138 0.00000 -0.00006 -0.00009 -0.00015 0.92123 D293 3.04606 0.00000 0.00008 -0.00008 0.00001 3.04607 D294 3.07526 0.00000 0.00011 0.00004 0.00015 3.07542 D295 -1.15522 0.00000 -0.00006 -0.00003 -0.00009 -1.15532 D296 0.96946 0.00000 0.00008 -0.00002 0.00006 0.96953 D297 1.05368 0.00001 0.00015 0.00009 0.00023 1.05391 D298 3.10638 0.00001 -0.00003 0.00001 -0.00002 3.10637 D299 -1.05212 0.00000 0.00012 0.00002 0.00014 -1.05198 D300 1.14718 0.00001 -0.00034 -0.00021 -0.00055 1.14664 D301 -1.00304 0.00000 -0.00042 -0.00031 -0.00072 -1.00376 D302 -3.05341 0.00001 -0.00035 -0.00022 -0.00057 -3.05398 D303 3.13122 0.00000 -0.00027 -0.00014 -0.00041 3.13081 D304 0.00641 0.00000 0.00000 -0.00007 -0.00007 0.00634 D305 1.04136 0.00000 0.00071 0.00028 0.00099 1.04235 D306 3.12933 0.00000 0.00068 0.00026 0.00094 3.13027 D307 -1.06607 0.00001 0.00071 0.00028 0.00100 -1.06507 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.018986 0.001800 NO RMS Displacement 0.002693 0.001200 NO Predicted change in Energy=-3.895453D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:35:39 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.161922 0.840581 1.507845 2 6 0 -5.308099 -0.125367 -0.485674 3 6 0 -6.014889 0.989582 -1.265277 4 6 0 -7.390153 1.220480 -0.627382 5 6 0 -7.269498 1.257231 0.874210 6 1 0 -6.180557 0.667351 -2.300850 7 1 0 -7.778402 2.183684 -0.988813 8 1 0 -8.103377 1.636867 1.453740 9 1 0 -5.884535 -1.054587 -0.489082 10 8 0 -5.084034 0.297251 0.859929 11 8 0 -3.990018 -0.317108 -0.939949 12 8 0 -5.251920 2.193655 -1.211439 13 1 0 -4.629890 2.187460 -1.959574 14 8 0 -8.198290 0.138924 -1.099654 15 1 0 -9.017902 0.111174 -0.581022 16 6 0 -5.944825 0.795447 3.000863 17 8 0 -6.585027 1.684335 3.789145 18 8 0 -5.253568 -0.064344 3.491030 19 6 0 -6.919458 3.024613 3.392131 20 1 0 -7.998328 3.108394 3.232786 21 1 0 -6.631056 3.667993 4.225972 22 1 0 -6.389155 3.328353 2.486499 23 6 0 -2.385349 -0.661940 -2.588953 24 6 0 -1.410173 -1.356452 -0.476450 25 6 0 -1.885485 -2.739334 -0.936042 26 6 0 -3.350277 -2.654162 -1.454368 27 6 0 -3.681432 -1.239691 -1.984407 28 1 0 -1.945375 -1.376191 -3.290269 29 1 0 -1.873534 -3.396366 -0.052625 30 1 0 -3.412142 -3.348732 -2.304231 31 1 0 -4.490576 -1.287567 -2.722393 32 1 0 -2.042627 -1.037458 0.361196 33 8 0 -1.486943 -0.380013 -1.515532 34 8 0 -0.092694 -1.399511 0.037682 35 8 0 -1.076880 -3.245337 -1.977280 36 1 0 -0.176702 -3.409522 -1.615697 37 8 0 -4.311590 -2.945661 -0.459839 38 1 0 -4.275771 -3.893488 -0.256487 39 6 0 -2.664787 0.657711 -3.302910 40 8 0 -2.805172 0.463138 -4.607037 41 8 0 -2.797608 1.738846 -2.746659 42 6 0 1.811615 -0.034163 0.401516 43 6 0 3.763875 -1.406811 0.278492 44 6 0 3.359438 -1.575567 -1.212374 45 6 0 1.867692 -1.900674 -1.352064 46 6 0 1.003866 -0.797893 -0.667025 47 1 0 2.421303 0.729217 -0.092099 48 1 0 3.942997 -2.414110 -1.619218 49 1 0 1.634627 -1.933839 -2.418859 50 1 0 0.641386 -0.089860 -1.405674 51 1 0 4.053082 -2.360542 0.729532 52 8 0 2.660400 -0.954095 1.095238 53 8 0 4.806982 -0.483342 0.319061 54 8 0 3.568888 -0.392890 -1.949857 55 1 0 4.522225 -0.172245 -1.884790 56 8 0 1.562954 -3.204409 -0.848947 57 1 0 1.362143 -3.112861 0.097805 58 6 0 0.794856 0.721301 1.273155 59 8 0 0.601403 0.555719 2.572163 60 8 0 0.091358 1.536636 0.688037 61 6 0 1.231562 -0.416991 3.442251 62 1 0 0.592283 -0.438846 4.324823 63 1 0 1.268103 -1.398208 2.973319 64 1 0 2.230186 -0.080291 3.724114 65 6 0 7.163750 -0.094303 0.367598 66 6 0 6.904165 1.962001 1.538160 67 6 0 5.721224 1.435350 2.368805 68 6 0 5.803141 -0.099831 2.503487 69 6 0 5.977123 -0.733626 1.110169 70 1 0 8.083557 -0.343041 0.907622 71 1 0 4.802638 1.686705 1.828627 72 1 0 6.673581 -0.357027 3.116828 73 1 0 6.133445 -1.816363 1.213303 74 1 0 6.761060 3.019958 1.295562 75 8 0 7.005096 1.319621 0.277673 76 8 0 8.055597 1.771042 2.335172 77 1 0 8.790104 2.273854 1.948290 78 8 0 5.646053 2.099544 3.609779 79 1 0 6.530870 2.042001 4.009736 80 8 0 4.683291 -0.659817 3.160788 81 1 0 3.909287 -0.510850 2.588531 82 6 0 7.288331 -0.604372 -1.070167 83 8 0 8.400452 -1.334559 -1.212135 84 8 0 6.492035 -0.402934 -1.965900 85 6 0 8.631733 -1.890118 -2.525587 86 1 0 8.702720 -1.088981 -3.264314 87 1 0 9.573496 -2.431515 -2.447119 88 1 0 7.817260 -2.564734 -2.800026 89 6 0 -3.131334 1.620507 -5.417112 90 1 0 -3.151789 1.253294 -6.441433 91 1 0 -4.107517 2.017444 -5.129010 92 1 0 -2.366491 2.388938 -5.291322 93 19 0 -2.487437 1.817657 0.079651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943936 0.0243796 0.0219319 Leave Link 202 at Thu Oct 23 11:35:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8798.3928240342 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:35:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:35:42 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:35:42 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000497 0.000409 -0.000336 Rot= 1.000000 0.000008 -0.000013 -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 11:35:45 2014, MaxMem= 1048576000 cpu: 17.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07539196241 DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07539196241 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=6.84D-04 OVMax= 6.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 E= -3496.07542301421 Delta-E= -0.000031051801 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542301421 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 1.67D-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= 0.189 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.61D-04 DE=-3.11D-05 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.07D+00 E= -3496.07542306100 Delta-E= -0.000000046795 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542306100 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.643D+00 0.405D+00 Coeff: -0.482D-01 0.643D+00 0.405D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=1.03D-04 DE=-4.68D-08 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.09D+00 4.61D-01 E= -3496.07542342637 Delta-E= -0.000000365369 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542342637 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.205D+00 0.233D+00 0.579D+00 Coeff: -0.171D-01 0.205D+00 0.233D+00 0.579D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=3.68D-05 DE=-3.65D-07 OVMax= 4.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.09D+00 5.06D-01 7.04D-01 E= -3496.07542345025 Delta-E= -0.000000023878 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542345025 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.669D-01 0.107D+00 0.365D+00 0.467D+00 Coeff: -0.603D-02 0.669D-01 0.107D+00 0.365D+00 0.467D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.80D-08 MaxDP=8.39D-06 DE=-2.39D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.09D+00 5.21D-01 7.62D-01 6.18D-01 E= -3496.07542345504 Delta-E= -0.000000004793 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542345504 IErMin= 6 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.188D-02 0.185D-01 0.927D-01 0.218D+00 0.669D+00 Coeff: -0.438D-03 0.188D-02 0.185D-01 0.927D-01 0.218D+00 0.669D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=3.58D-06 DE=-4.79D-09 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 5.25D-01 7.78D-01 6.63D-01 CP: 7.41D-01 E= -3496.07542345540 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542345540 IErMin= 7 ErrMin= 9.79D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.637D-02-0.453D-03 0.163D-01 0.801D-01 0.393D+00 Coeff-Com: 0.517D+00 Coeff: 0.385D-03-0.637D-02-0.453D-03 0.163D-01 0.801D-01 0.393D+00 Coeff: 0.517D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.00D-06 DE=-3.55D-10 OVMax= 2.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 1.09D+00 5.25D-01 7.80D-01 6.76D-01 CP: 8.09D-01 6.13D-01 E= -3496.07542345513 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07542345540 IErMin= 8 ErrMin= 5.29D-08 ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.382D-02-0.222D-02-0.874D-03 0.217D-01 0.149D+00 Coeff-Com: 0.288D+00 0.547D+00 Coeff: 0.259D-03-0.382D-02-0.222D-02-0.874D-03 0.217D-01 0.149D+00 Coeff: 0.288D+00 0.547D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=4.35D-07 DE= 2.69D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -3496.07542346 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0075 KE= 3.470081869132D+03 PE=-2.576915655178D+04 EE= 1.000460643516D+04 Leave Link 502 at Thu Oct 23 11:38:55 2014, MaxMem= 1048576000 cpu: 1513.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:38:55 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:38:55 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 11:40:08 2014, MaxMem= 1048576000 cpu: 577.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.87160835D+00 6.08406145D-01-2.30335473D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017859 -0.000021389 -0.000028329 2 6 -0.000013672 -0.000005840 -0.000032878 3 6 0.000022461 0.000045727 0.000012407 4 6 -0.000003271 -0.000025670 -0.000008725 5 6 0.000002534 0.000011174 -0.000003684 6 1 -0.000002955 -0.000000201 0.000000202 7 1 0.000000782 0.000004102 -0.000002536 8 1 0.000000643 -0.000001669 0.000002874 9 1 0.000008772 -0.000006549 0.000013647 10 8 -0.000010205 0.000030445 0.000033817 11 8 0.000003231 -0.000028689 0.000005259 12 8 -0.000037719 -0.000028270 0.000011447 13 1 0.000003274 -0.000002096 -0.000012031 14 8 0.000001559 0.000017889 -0.000006481 15 1 0.000002493 -0.000003167 0.000009793 16 6 0.000005996 0.000014093 0.000003799 17 8 0.000041360 -0.000019603 0.000027052 18 8 0.000004556 0.000005723 0.000002039 19 6 -0.000022414 0.000011261 -0.000015543 20 1 0.000001616 0.000004235 -0.000009196 21 1 -0.000004561 -0.000001317 0.000002986 22 1 0.000002780 0.000024230 0.000013010 23 6 0.000016618 0.000029990 -0.000005786 24 6 0.000041182 0.000074277 -0.000015266 25 6 -0.000022551 -0.000017162 0.000007750 26 6 -0.000018663 -0.000008649 0.000036472 27 6 -0.000027580 0.000010907 0.000016900 28 1 -0.000002754 -0.000004199 0.000005520 29 1 -0.000000051 0.000000064 0.000001190 30 1 0.000001168 0.000001007 -0.000004849 31 1 -0.000000959 -0.000002274 0.000002778 32 1 -0.000013980 -0.000010683 0.000007996 33 8 0.000004850 -0.000060895 0.000019370 34 8 0.000025279 0.000046266 -0.000065737 35 8 0.000016698 -0.000005211 -0.000002321 36 1 -0.000006681 0.000002538 -0.000001806 37 8 0.000021157 0.000004225 -0.000018218 38 1 -0.000003568 0.000003403 0.000006460 39 6 0.000060329 -0.000055321 -0.000045142 40 8 -0.000013173 0.000001417 0.000024011 41 8 -0.000011697 0.000024884 0.000007343 42 6 0.000019903 0.000034410 0.000016152 43 6 0.000113673 0.000084501 0.000044672 44 6 -0.000032469 -0.000029509 -0.000034186 45 6 0.000015212 -0.000035087 0.000020429 46 6 -0.000095353 -0.000055857 0.000049442 47 1 0.000000879 -0.000005283 -0.000005790 48 1 0.000004622 0.000003317 0.000010790 49 1 0.000001342 0.000000135 -0.000006570 50 1 0.000008930 0.000007150 -0.000003827 51 1 -0.000001491 -0.000011646 -0.000006099 52 8 -0.000041595 -0.000028491 0.000016361 53 8 -0.000049394 -0.000067749 -0.000020418 54 8 0.000026076 0.000017804 0.000008831 55 1 -0.000000714 -0.000000161 -0.000005457 56 8 0.000003395 0.000024630 -0.000004705 57 1 -0.000001551 0.000001280 -0.000000715 58 6 -0.000080121 0.000008657 -0.000045263 59 8 0.000084390 0.000029153 0.000019438 60 8 0.000035970 -0.000029318 0.000024836 61 6 -0.000073364 -0.000023481 -0.000014393 62 1 -0.000004700 -0.000003336 -0.000006097 63 1 0.000021797 0.000013138 0.000006261 64 1 0.000015880 0.000017819 0.000002724 65 6 0.000020582 0.000068975 -0.000034494 66 6 0.000044097 0.000003756 0.000024370 67 6 -0.000018897 -0.000047212 -0.000017619 68 6 -0.000012292 0.000027853 0.000002349 69 6 -0.000046750 0.000000075 -0.000003826 70 1 -0.000006573 -0.000002782 0.000005575 71 1 0.000004399 0.000008775 -0.000003414 72 1 0.000007361 -0.000008110 -0.000007490 73 1 0.000007165 -0.000004516 0.000001173 74 1 -0.000004700 0.000001639 -0.000006327 75 8 0.000014970 -0.000025742 0.000000574 76 8 -0.000024247 0.000002939 -0.000035780 77 1 -0.000003081 0.000001625 0.000003022 78 8 0.000001066 0.000022261 0.000016011 79 1 0.000000176 -0.000002819 -0.000001445 80 8 0.000020634 0.000015947 0.000017487 81 1 -0.000004758 -0.000013689 -0.000013795 82 6 0.000032042 -0.000058307 0.000055146 83 8 -0.000034161 0.000021308 -0.000017035 84 8 -0.000011691 0.000012461 -0.000044368 85 6 0.000003230 -0.000012707 -0.000000433 86 1 0.000000090 0.000000171 0.000000549 87 1 -0.000002038 -0.000002521 -0.000000589 88 1 -0.000000905 -0.000001586 -0.000000146 89 6 -0.000008392 0.000014028 -0.000012778 90 1 0.000001261 -0.000006917 0.000002204 91 1 -0.000000616 -0.000007090 -0.000001392 92 1 -0.000000915 -0.000005196 0.000003399 93 19 -0.000003404 -0.000013697 0.000007056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113673 RMS 0.000024665 Leave Link 716 at Thu Oct 23 11:40:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091527 RMS 0.000011373 Search for a local minimum. Step number 59 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11373D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -5.30D-07 DEPred=-3.90D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.46D-02 DXMaxT set to 2.57D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 ITU= 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00049 0.00099 0.00130 0.00203 0.00329 Eigenvalues --- 0.00364 0.00401 0.00448 0.00536 0.00612 Eigenvalues --- 0.00698 0.00721 0.00834 0.00847 0.00944 Eigenvalues --- 0.01134 0.01224 0.01254 0.01324 0.01349 Eigenvalues --- 0.01395 0.01440 0.01502 0.01556 0.01565 Eigenvalues --- 0.01584 0.01599 0.01630 0.01695 0.01709 Eigenvalues --- 0.01723 0.01796 0.01962 0.02020 0.02108 Eigenvalues --- 0.02221 0.02284 0.02337 0.02516 0.02598 Eigenvalues --- 0.02745 0.02802 0.02939 0.03016 0.03155 Eigenvalues --- 0.03432 0.03527 0.03633 0.03836 0.03968 Eigenvalues --- 0.04069 0.04146 0.04343 0.04411 0.04467 Eigenvalues --- 0.04503 0.04626 0.04688 0.04718 0.04792 Eigenvalues --- 0.04813 0.04849 0.04938 0.04970 0.05029 Eigenvalues --- 0.05096 0.05163 0.05278 0.05337 0.05433 Eigenvalues --- 0.05488 0.05545 0.05585 0.05683 0.05722 Eigenvalues --- 0.05795 0.05937 0.06052 0.06130 0.06237 Eigenvalues --- 0.06340 0.06494 0.06543 0.06624 0.06763 Eigenvalues --- 0.06817 0.06997 0.07006 0.07080 0.07095 Eigenvalues --- 0.07123 0.07178 0.07342 0.07411 0.07452 Eigenvalues --- 0.07525 0.07583 0.07705 0.07931 0.08006 Eigenvalues --- 0.08129 0.08239 0.08480 0.08779 0.08827 Eigenvalues --- 0.09197 0.09727 0.09965 0.10312 0.10359 Eigenvalues --- 0.10372 0.10539 0.10788 0.10806 0.10964 Eigenvalues --- 0.11165 0.11341 0.11603 0.12156 0.12638 Eigenvalues --- 0.12769 0.13202 0.13516 0.13973 0.14582 Eigenvalues --- 0.14839 0.15164 0.15330 0.15519 0.15890 Eigenvalues --- 0.15914 0.15984 0.15997 0.16000 0.16004 Eigenvalues --- 0.16009 0.16018 0.16027 0.16038 0.16068 Eigenvalues --- 0.16085 0.16105 0.16154 0.16303 0.16437 Eigenvalues --- 0.16953 0.16986 0.17113 0.17451 0.17587 Eigenvalues --- 0.18009 0.18205 0.18348 0.18841 0.19422 Eigenvalues --- 0.19688 0.19968 0.20410 0.20476 0.20795 Eigenvalues --- 0.21125 0.21918 0.22252 0.23335 0.24018 Eigenvalues --- 0.24644 0.24830 0.25012 0.25038 0.25118 Eigenvalues --- 0.25216 0.25511 0.25878 0.26003 0.26176 Eigenvalues --- 0.26450 0.26526 0.26688 0.26837 0.26949 Eigenvalues --- 0.27199 0.27288 0.27654 0.27971 0.28473 Eigenvalues --- 0.28957 0.29093 0.29413 0.29851 0.30406 Eigenvalues --- 0.31175 0.31386 0.31443 0.31494 0.31553 Eigenvalues --- 0.31607 0.31632 0.31653 0.31741 0.31810 Eigenvalues --- 0.31838 0.31913 0.31939 0.31952 0.31963 Eigenvalues --- 0.32031 0.32068 0.32111 0.32244 0.32883 Eigenvalues --- 0.33680 0.33773 0.34017 0.34138 0.34147 Eigenvalues --- 0.34186 0.34213 0.34226 0.34234 0.34270 Eigenvalues --- 0.34273 0.34385 0.34462 0.34473 0.34909 Eigenvalues --- 0.35219 0.37466 0.38730 0.39734 0.40121 Eigenvalues --- 0.40319 0.40509 0.41072 0.41685 0.41819 Eigenvalues --- 0.42637 0.42722 0.42896 0.43162 0.43408 Eigenvalues --- 0.43753 0.44202 0.44495 0.44633 0.45079 Eigenvalues --- 0.45487 0.45594 0.45678 0.46114 0.48022 Eigenvalues --- 0.49198 0.49651 0.51593 0.53648 0.53973 Eigenvalues --- 0.54280 0.54975 0.55908 0.56394 0.57021 Eigenvalues --- 0.57445 0.57711 0.57821 0.57944 0.58089 Eigenvalues --- 0.58182 0.68824 0.82368 0.89833 0.95145 Eigenvalues --- 0.96957 0.97815 1.01255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.46090054D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.68D-06 SmlDif= 1.00D-05 RMS Error= 0.3368161940D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45440 0.06856 -0.73471 0.01700 0.19475 Iteration 1 RMS(Cart)= 0.00320342 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ITry= 1 IFail=0 DXMaxC= 2.21D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53661 0.00000 0.00002 0.00000 0.00002 2.53663 R2 2.58889 -0.00001 0.00002 -0.00002 0.00000 2.58889 R3 2.85234 0.00002 0.00004 0.00004 0.00008 2.85242 R4 2.89717 0.00002 0.00002 -0.00002 0.00000 2.89717 R5 2.06641 0.00000 -0.00003 0.00000 -0.00003 2.06638 R6 2.69871 0.00002 0.00008 -0.00001 0.00007 2.69878 R7 2.65939 0.00001 0.00007 -0.00001 0.00005 2.65945 R8 2.89787 -0.00001 -0.00003 0.00002 -0.00001 2.89785 R9 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326 R10 2.69563 -0.00004 -0.00002 -0.00001 -0.00003 2.69561 R11 2.84759 0.00000 -0.00003 0.00003 -0.00001 2.84758 R12 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 R13 2.70296 -0.00001 0.00008 -0.00001 0.00007 2.70303 R14 2.04870 0.00000 -0.00001 0.00000 -0.00002 2.04869 R15 5.87422 0.00000 -0.00117 0.00113 -0.00004 5.87418 R16 2.69727 -0.00001 0.00004 -0.00001 0.00004 2.69730 R17 5.29614 0.00000 -0.00133 0.00076 -0.00057 5.29557 R18 1.83864 0.00001 0.00001 0.00000 0.00001 1.83865 R19 1.83363 0.00000 0.00001 0.00000 0.00001 1.83365 R20 2.55034 0.00000 -0.00003 -0.00003 -0.00006 2.55028 R21 2.28128 0.00000 0.00004 0.00001 0.00005 2.28133 R22 2.71609 0.00003 -0.00009 0.00002 -0.00007 2.71602 R23 10.44804 -0.00001 -0.00015 0.00210 0.00195 10.44999 R24 2.06696 0.00000 0.00001 0.00000 0.00002 2.06698 R25 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R26 2.06461 0.00001 0.00001 -0.00001 0.00000 2.06461 R27 9.12143 0.00001 0.00167 0.00480 0.00647 9.12790 R28 2.91478 0.00004 0.00004 0.00003 0.00007 2.91485 R29 2.06627 0.00000 -0.00002 0.00001 -0.00001 2.06626 R30 2.69831 -0.00001 0.00009 -0.00004 0.00005 2.69836 R31 2.88411 -0.00001 0.00002 -0.00003 -0.00001 2.88410 R32 2.89659 0.00002 0.00002 0.00001 0.00003 2.89662 R33 2.07303 0.00001 0.00004 0.00000 0.00004 2.07306 R34 2.69842 -0.00005 -0.00015 -0.00004 -0.00020 2.69822 R35 2.67377 -0.00003 0.00002 -0.00001 0.00001 2.67378 R36 2.94066 0.00000 -0.00005 0.00001 -0.00004 2.94061 R37 2.08064 0.00000 -0.00001 -0.00001 -0.00001 2.08063 R38 2.66850 0.00001 0.00005 0.00001 0.00005 2.66856 R39 2.92226 0.00000 -0.00001 0.00002 0.00001 2.92227 R40 2.07743 0.00000 0.00001 0.00000 0.00001 2.07743 R41 2.67126 -0.00003 -0.00001 -0.00001 -0.00002 2.67124 R42 2.07150 0.00000 0.00000 -0.00001 0.00000 2.07149 R43 5.46891 0.00001 0.00044 0.00005 0.00049 5.46939 R44 2.71293 -0.00008 0.00008 -0.00003 0.00005 2.71297 R45 1.85926 -0.00001 -0.00004 0.00000 -0.00004 1.85922 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50580 -0.00002 0.00000 -0.00001 -0.00001 2.50579 R48 2.31128 0.00003 -0.00001 0.00001 0.00000 2.31128 R49 2.73985 0.00001 -0.00004 0.00002 -0.00002 2.73982 R50 2.91381 0.00002 -0.00010 0.00004 -0.00005 2.91375 R51 2.06847 0.00000 0.00001 -0.00002 -0.00002 2.06846 R52 2.70433 0.00002 0.00006 -0.00005 0.00001 2.70434 R53 2.90568 0.00000 0.00001 -0.00003 -0.00002 2.90567 R54 2.93652 0.00001 0.00006 0.00003 0.00008 2.93660 R55 2.06723 0.00001 0.00003 0.00000 0.00004 2.06726 R56 2.73174 0.00004 -0.00001 0.00001 0.00000 2.73174 R57 2.63379 -0.00009 -0.00010 -0.00012 -0.00022 2.63357 R58 2.89721 0.00000 0.00001 0.00004 0.00005 2.89726 R59 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07801 R60 2.66342 0.00002 0.00000 0.00002 0.00001 2.66344 R61 2.94676 0.00002 -0.00005 0.00006 0.00001 2.94677 R62 2.06445 0.00001 0.00002 0.00000 0.00001 2.06446 R63 2.70285 -0.00003 -0.00004 -0.00002 -0.00006 2.70279 R64 2.05129 0.00000 0.00001 0.00001 0.00002 2.05131 R65 2.71077 -0.00003 -0.00005 -0.00001 -0.00006 2.71071 R66 1.85325 0.00000 -0.00001 -0.00001 -0.00001 1.85324 R67 1.83707 0.00000 -0.00001 0.00000 -0.00001 1.83706 R68 2.50149 0.00000 -0.00002 0.00004 0.00002 2.50151 R69 2.31601 -0.00005 0.00000 -0.00004 -0.00004 2.31597 R70 2.73868 -0.00002 0.00000 -0.00001 -0.00001 2.73867 R71 2.05979 0.00000 0.00000 0.00000 0.00001 2.05980 R72 2.05626 -0.00001 -0.00002 -0.00001 -0.00003 2.05623 R73 2.06150 0.00002 0.00002 0.00002 0.00004 2.06154 R74 2.90811 0.00002 0.00003 0.00009 0.00012 2.90823 R75 2.06969 0.00000 -0.00003 0.00001 -0.00003 2.06967 R76 2.69406 -0.00003 0.00017 -0.00009 0.00008 2.69414 R77 2.89249 0.00001 -0.00008 0.00001 -0.00006 2.89243 R78 2.90716 0.00002 0.00001 0.00003 0.00004 2.90720 R79 2.06889 0.00000 0.00002 0.00000 0.00001 2.06890 R80 2.68026 0.00001 0.00000 -0.00001 -0.00001 2.68025 R81 2.67080 -0.00004 -0.00003 -0.00001 -0.00005 2.67075 R82 2.91632 -0.00002 -0.00004 -0.00005 -0.00009 2.91623 R83 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 R84 2.66366 0.00003 0.00001 0.00003 0.00003 2.66369 R85 2.91122 0.00000 0.00000 -0.00002 -0.00002 2.91120 R86 2.07009 0.00000 0.00001 0.00000 0.00000 2.07010 R87 2.67227 -0.00001 0.00000 -0.00001 -0.00001 2.67226 R88 2.07646 0.00001 0.00002 0.00000 0.00002 2.07648 R89 1.83410 -0.00001 0.00000 0.00000 0.00000 1.83410 R90 1.83817 0.00000 -0.00001 0.00000 0.00000 1.83816 R91 1.84067 0.00001 0.00002 0.00001 0.00004 1.84070 R92 2.52838 -0.00003 0.00003 -0.00001 0.00002 2.52840 R93 2.29662 0.00004 -0.00003 0.00000 -0.00002 2.29660 R94 2.73018 0.00000 -0.00003 0.00000 -0.00003 2.73015 R95 2.06368 0.00000 0.00001 0.00000 0.00001 2.06369 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R98 2.05668 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00001 0.00000 0.00000 2.06448 R100 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A1 2.15203 0.00001 -0.00002 -0.00005 -0.00007 2.15196 A2 2.20792 0.00001 -0.00001 0.00017 0.00016 2.20808 A3 1.92067 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1.04330 D306 3.13027 0.00000 0.00065 0.00026 0.00091 3.13118 D307 -1.06507 0.00000 0.00069 0.00028 0.00097 -1.06410 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.022139 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-3.338047D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:40:08 2014, MaxMem= 1048576000 cpu: 3.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.160275 0.839588 1.509258 2 6 0 -5.307022 -0.124700 -0.485314 3 6 0 -6.014439 0.990527 -1.263947 4 6 0 -7.389437 1.220735 -0.625245 5 6 0 -7.268235 1.256325 0.876328 6 1 0 -6.180595 0.668794 -2.299592 7 1 0 -7.778087 2.184116 -0.985766 8 1 0 -8.102093 1.635173 1.456388 9 1 0 -5.883120 -1.054110 -0.488911 10 8 0 -5.082430 0.297227 0.860457 11 8 0 -3.989101 -0.315769 -0.940426 12 8 0 -5.251614 2.194664 -1.209910 13 1 0 -4.630000 2.188927 -1.958399 14 8 0 -8.197583 0.139364 -1.098034 15 1 0 -9.016673 0.110629 -0.578615 16 6 0 -5.942568 0.792871 3.002181 17 8 0 -6.582540 1.680400 3.792127 18 8 0 -5.250545 -0.067187 3.490853 19 6 0 -6.920104 3.020290 3.396599 20 1 0 -7.999199 3.101939 3.237606 21 1 0 -6.632958 3.663376 4.231094 22 1 0 -6.390645 3.326210 2.491205 23 6 0 -2.384734 -0.660496 -2.589689 24 6 0 -1.409368 -1.355920 -0.477638 25 6 0 -1.884958 -2.738590 -0.937627 26 6 0 -3.349824 -2.652959 -1.455603 27 6 0 -3.680841 -1.238248 -1.985097 28 1 0 -1.944998 -1.374570 -3.291327 29 1 0 -1.872900 -3.395945 -0.054461 30 1 0 -3.412004 -3.347161 -2.305747 31 1 0 -4.490103 -1.285753 -2.722975 32 1 0 -2.041660 -1.037244 0.360276 33 8 0 -1.486109 -0.379147 -1.516264 34 8 0 -0.091834 -1.399280 0.036347 35 8 0 -1.076613 -3.244334 -1.979231 36 1 0 -0.176480 -3.408999 -1.617816 37 8 0 -4.310944 -2.944691 -0.460969 38 1 0 -4.275247 -3.892594 -0.257951 39 6 0 -2.664108 0.659458 -3.303097 40 8 0 -2.804918 0.465394 -4.607249 41 8 0 -2.796710 1.740384 -2.746384 42 6 0 1.812368 -0.033758 0.399483 43 6 0 3.764351 -1.407085 0.278360 44 6 0 3.360502 -1.576899 -1.212591 45 6 0 1.868663 -1.901395 -1.352995 46 6 0 1.004822 -0.798162 -0.668687 47 1 0 2.422382 0.729143 -0.094450 48 1 0 3.943889 -2.416054 -1.618401 49 1 0 1.636282 -1.934610 -2.419945 50 1 0 0.642379 -0.090549 -1.407770 51 1 0 4.053093 -2.360569 0.730269 52 8 0 2.660717 -0.953285 1.094287 53 8 0 4.807717 -0.484050 0.318077 54 8 0 3.571016 -0.394893 -1.950861 55 1 0 4.524329 -0.174374 -1.885112 56 8 0 1.563049 -3.204905 -0.849915 57 1 0 1.361342 -3.113087 0.096615 58 6 0 0.795486 0.722407 1.270357 59 8 0 0.600877 0.556632 2.569177 60 8 0 0.093187 1.538484 0.684879 61 6 0 1.227945 -0.418230 3.439080 62 1 0 0.586697 -0.440824 4.320209 63 1 0 1.264467 -1.398699 2.968625 64 1 0 2.226342 -0.083050 3.723626 65 6 0 7.163976 -0.093997 0.368441 66 6 0 6.902253 1.964346 1.535066 67 6 0 5.718729 1.438669 2.365541 68 6 0 5.801318 -0.096171 2.503109 69 6 0 5.976891 -0.732467 1.111142 70 1 0 8.083429 -0.341333 0.909679 71 1 0 4.800566 1.688642 1.824011 72 1 0 6.671455 -0.351795 3.117539 73 1 0 6.133459 -1.814964 1.216506 74 1 0 6.758869 3.021794 1.290391 75 8 0 7.004737 1.319733 0.275852 76 8 0 8.052967 1.775419 2.333556 77 1 0 8.787689 2.277615 1.946280 78 8 0 5.642056 2.105100 3.605242 79 1 0 6.526489 2.048600 4.006189 80 8 0 4.681304 -0.655643 3.160559 81 1 0 3.907662 -0.508236 2.587374 82 6 0 7.289579 -0.606725 -1.068254 83 8 0 8.400029 -1.340057 -1.207174 84 8 0 6.495108 -0.404948 -1.965512 85 6 0 8.631798 -1.898775 -2.519182 86 1 0 8.706892 -1.099196 -3.259199 87 1 0 9.571570 -2.443230 -2.438044 88 1 0 7.815533 -2.571081 -2.793962 89 6 0 -3.131361 1.623071 -5.416750 90 1 0 -3.151781 1.256339 -6.441242 91 1 0 -4.107620 2.019652 -5.128410 92 1 0 -2.366692 2.391620 -5.290619 93 19 0 -2.486547 1.818461 0.079506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943915 0.0243847 0.0219373 Leave Link 202 at Thu Oct 23 11:40:08 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8798.7699018977 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:40:08 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:40:11 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:40:11 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000574 0.000384 -0.000383 Rot= 1.000000 0.000008 -0.000015 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85510177302 Leave Link 401 at Thu Oct 23 11:40:29 2014, MaxMem= 1048576000 cpu: 141.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07538298515 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07538298515 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=7.25D-04 OVMax= 7.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.38D-06 CP: 1.00D+00 E= -3496.07542338075 Delta-E= -0.000040395602 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542338075 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.106D+01 Coeff: -0.627D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.89D-04 DE=-4.04D-05 OVMax= 2.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.08D+00 E= -3496.07542342500 Delta-E= -0.000000044251 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542342500 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-07 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.649D+00 0.400D+00 Coeff: -0.484D-01 0.649D+00 0.400D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=1.21D-04 DE=-4.43D-08 OVMax= 1.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.09D+00 4.68D-01 E= -3496.07542390424 Delta-E= -0.000000479240 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542390424 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.207D+00 0.221D+00 0.589D+00 Coeff: -0.170D-01 0.207D+00 0.221D+00 0.589D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.16D-05 DE=-4.79D-07 OVMax= 5.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.09D+00 5.08D-01 7.16D-01 E= -3496.07542392952 Delta-E= -0.000000025273 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542392952 IErMin= 5 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.657D-01 0.101D+00 0.382D+00 0.457D+00 Coeff: -0.585D-02 0.657D-01 0.101D+00 0.382D+00 0.457D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=9.95D-06 DE=-2.53D-08 OVMax= 1.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 1.09D+00 5.22D-01 7.82D-01 6.06D-01 E= -3496.07542393600 Delta-E= -0.000000006487 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542393600 IErMin= 6 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 9.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03 0.188D-02 0.174D-01 0.981D-01 0.207D+00 0.677D+00 Coeff: -0.423D-03 0.188D-02 0.174D-01 0.981D-01 0.207D+00 0.677D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.60D-06 DE=-6.49D-09 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.09D+00 5.25D-01 7.97D-01 6.50D-01 CP: 7.30D-01 E= -3496.07542393657 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542393657 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.601D-02-0.815D-04 0.192D-01 0.764D-01 0.405D+00 Coeff-Com: 0.505D+00 Coeff: 0.355D-03-0.601D-02-0.815D-04 0.192D-01 0.764D-01 0.405D+00 Coeff: 0.505D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.58D-06 DE=-5.71D-10 OVMax= 3.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 1.09D+00 5.25D-01 7.99D-01 6.61D-01 CP: 8.07D-01 5.95D-01 E= -3496.07542393637 Delta-E= 0.000000000202 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07542393657 IErMin= 8 ErrMin= 7.31D-08 ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-12 BMatP= 8.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.378D-02-0.203D-02-0.884D-04 0.210D-01 0.160D+00 Coeff-Com: 0.292D+00 0.533D+00 Coeff: 0.254D-03-0.378D-02-0.203D-02-0.884D-04 0.210D-01 0.160D+00 Coeff: 0.292D+00 0.533D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=6.18D-07 DE= 2.02D-10 OVMax= 1.53D-06 SCF Done: E(RB3LYP) = -3496.07542394 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0075 KE= 3.470081987029D+03 PE=-2.576990706299D+04 EE= 1.000497975013D+04 Leave Link 502 at Thu Oct 23 11:43:38 2014, MaxMem= 1048576000 cpu: 1507.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:43:39 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:43:39 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 11:44:51 2014, MaxMem= 1048576000 cpu: 574.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.87932047D+00 6.05345443D-01-2.29878022D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037384 -0.000021203 -0.000019232 2 6 0.000005376 0.000007573 -0.000019705 3 6 0.000019203 0.000022105 0.000012797 4 6 -0.000016052 -0.000030925 -0.000014556 5 6 0.000012232 0.000011311 -0.000001433 6 1 -0.000002901 0.000000704 -0.000002922 7 1 0.000005274 0.000005707 -0.000004080 8 1 -0.000001796 -0.000005459 0.000002145 9 1 0.000000547 -0.000004360 0.000007013 10 8 -0.000007331 0.000029508 0.000013912 11 8 -0.000019587 -0.000052650 0.000014742 12 8 -0.000024973 -0.000016062 0.000001729 13 1 -0.000001874 -0.000003674 -0.000007529 14 8 0.000004155 0.000025012 0.000007750 15 1 0.000007542 -0.000000954 0.000003858 16 6 0.000034596 -0.000012961 0.000014275 17 8 0.000033521 -0.000026581 0.000006261 18 8 -0.000004060 0.000019896 0.000000904 19 6 -0.000023165 0.000032205 -0.000016511 20 1 0.000003538 0.000000804 -0.000008075 21 1 -0.000001861 -0.000003507 0.000002461 22 1 0.000003858 0.000024750 0.000015239 23 6 0.000011508 0.000016267 0.000009301 24 6 0.000024480 0.000035622 0.000016739 25 6 -0.000001235 -0.000010463 -0.000004273 26 6 -0.000017264 -0.000008846 0.000027956 27 6 -0.000010578 0.000030683 0.000005632 28 1 -0.000001379 -0.000005624 0.000004669 29 1 -0.000002177 -0.000001558 0.000002448 30 1 0.000001331 -0.000001771 -0.000001810 31 1 -0.000001644 -0.000003459 0.000000667 32 1 -0.000008546 -0.000005891 0.000000034 33 8 -0.000014000 -0.000033719 -0.000019517 34 8 0.000036039 0.000049962 -0.000053928 35 8 -0.000001537 0.000001382 0.000000204 36 1 0.000002691 -0.000004534 0.000009105 37 8 0.000013389 0.000005580 -0.000013388 38 1 -0.000001215 0.000003497 0.000004533 39 6 0.000040014 -0.000035256 -0.000023993 40 8 -0.000009389 -0.000008661 0.000022225 41 8 -0.000015405 0.000018531 0.000002975 42 6 0.000030168 0.000021789 0.000022996 43 6 0.000097995 0.000045930 0.000002157 44 6 -0.000030236 -0.000024345 -0.000019230 45 6 0.000030487 -0.000026240 0.000000584 46 6 -0.000094761 -0.000038317 0.000052902 47 1 -0.000003516 -0.000001000 -0.000008340 48 1 0.000002083 -0.000002121 0.000003651 49 1 0.000002394 0.000002902 -0.000003912 50 1 0.000009322 0.000004163 -0.000003237 51 1 -0.000003487 0.000000348 0.000004226 52 8 -0.000041630 -0.000029659 0.000011400 53 8 -0.000038184 -0.000024743 0.000002496 54 8 0.000004288 0.000010283 -0.000001133 55 1 -0.000001744 0.000000021 -0.000009567 56 8 -0.000001189 0.000015701 -0.000001397 57 1 -0.000003628 -0.000000882 0.000002863 58 6 -0.000045527 0.000002460 -0.000042774 59 8 0.000060949 0.000027401 0.000020991 60 8 0.000024576 -0.000023243 0.000013832 61 6 -0.000045779 -0.000015324 -0.000003324 62 1 -0.000004937 -0.000000613 -0.000005610 63 1 0.000016075 0.000007833 0.000003347 64 1 0.000007232 0.000011740 0.000000376 65 6 0.000004057 0.000118785 -0.000021955 66 6 0.000023421 0.000012649 0.000016397 67 6 -0.000011398 -0.000029547 -0.000015071 68 6 -0.000011368 0.000013027 0.000005301 69 6 -0.000022368 -0.000013611 0.000000390 70 1 0.000001096 -0.000014483 0.000000704 71 1 0.000001794 0.000003172 -0.000000867 72 1 0.000004918 -0.000003353 -0.000001993 73 1 0.000009002 -0.000000234 -0.000007875 74 1 -0.000003894 -0.000001214 -0.000005640 75 8 0.000019276 -0.000066380 0.000005377 76 8 -0.000009374 -0.000002852 -0.000030064 77 1 -0.000003136 0.000004331 0.000004821 78 8 0.000002537 0.000021175 0.000007874 79 1 0.000001330 -0.000002992 -0.000002367 80 8 0.000012067 0.000016715 0.000003732 81 1 -0.000002993 -0.000005294 -0.000001473 82 6 0.000024287 -0.000073785 0.000043655 83 8 -0.000018986 0.000019803 -0.000007715 84 8 -0.000021072 0.000019514 -0.000027229 85 6 0.000001974 -0.000009459 -0.000006856 86 1 -0.000000716 -0.000002042 -0.000000053 87 1 -0.000001132 -0.000001965 0.000000749 88 1 -0.000000727 -0.000001887 0.000001246 89 6 -0.000003598 0.000020019 -0.000014886 90 1 0.000000178 -0.000005977 0.000000744 91 1 -0.000001192 -0.000007937 -0.000001467 92 1 -0.000001297 -0.000006041 0.000001569 93 19 0.000002421 -0.000007201 0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118785 RMS 0.000020992 Leave Link 716 at Thu Oct 23 11:44:51 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 0.000066023 RMS 0.000009282 Search for a local minimum. Step number 60 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92816D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -4.81D-07 DEPred=-3.34D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.56D-02 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 ITU= 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00044 0.00102 0.00115 0.00197 0.00325 Eigenvalues --- 0.00363 0.00389 0.00448 0.00530 0.00617 Eigenvalues --- 0.00673 0.00714 0.00797 0.00876 0.00935 Eigenvalues --- 0.01141 0.01219 0.01254 0.01308 0.01353 Eigenvalues --- 0.01380 0.01439 0.01498 0.01553 0.01562 Eigenvalues --- 0.01584 0.01598 0.01633 0.01692 0.01707 Eigenvalues --- 0.01715 0.01800 0.01976 0.02025 0.02113 Eigenvalues --- 0.02219 0.02281 0.02355 0.02528 0.02604 Eigenvalues --- 0.02735 0.02804 0.02956 0.03028 0.03160 Eigenvalues --- 0.03453 0.03541 0.03633 0.03819 0.03977 Eigenvalues --- 0.04017 0.04148 0.04351 0.04406 0.04469 Eigenvalues --- 0.04492 0.04628 0.04686 0.04715 0.04777 Eigenvalues --- 0.04824 0.04855 0.04936 0.04952 0.05024 Eigenvalues --- 0.05105 0.05163 0.05236 0.05344 0.05415 Eigenvalues --- 0.05510 0.05564 0.05586 0.05670 0.05720 Eigenvalues --- 0.05800 0.05939 0.06047 0.06128 0.06234 Eigenvalues --- 0.06377 0.06490 0.06541 0.06602 0.06757 Eigenvalues --- 0.06813 0.06989 0.07020 0.07083 0.07099 Eigenvalues --- 0.07123 0.07170 0.07331 0.07452 0.07494 Eigenvalues --- 0.07569 0.07662 0.07802 0.07927 0.08000 Eigenvalues --- 0.08142 0.08294 0.08484 0.08785 0.08851 Eigenvalues --- 0.09200 0.09784 0.09956 0.10277 0.10358 Eigenvalues --- 0.10373 0.10504 0.10788 0.10805 0.10944 Eigenvalues --- 0.11178 0.11392 0.11597 0.12157 0.12694 Eigenvalues --- 0.12800 0.13196 0.13528 0.13972 0.14568 Eigenvalues --- 0.14889 0.15182 0.15353 0.15598 0.15862 Eigenvalues --- 0.15911 0.15976 0.15994 0.16000 0.16006 Eigenvalues --- 0.16009 0.16017 0.16024 0.16041 0.16057 Eigenvalues --- 0.16079 0.16104 0.16123 0.16282 0.16432 Eigenvalues --- 0.16939 0.17030 0.17224 0.17510 0.17613 Eigenvalues --- 0.18190 0.18215 0.18378 0.18861 0.19441 Eigenvalues --- 0.19769 0.19938 0.20465 0.20541 0.20837 Eigenvalues --- 0.21137 0.22074 0.22180 0.23327 0.24020 Eigenvalues --- 0.24555 0.24830 0.24915 0.25013 0.25108 Eigenvalues --- 0.25224 0.25514 0.25859 0.26009 0.26178 Eigenvalues --- 0.26419 0.26475 0.26584 0.26736 0.26882 Eigenvalues --- 0.27216 0.27398 0.27667 0.28139 0.28505 Eigenvalues --- 0.28871 0.29135 0.29451 0.29811 0.30513 Eigenvalues --- 0.31211 0.31284 0.31446 0.31483 0.31518 Eigenvalues --- 0.31571 0.31637 0.31646 0.31739 0.31802 Eigenvalues --- 0.31822 0.31875 0.31926 0.31963 0.31967 Eigenvalues --- 0.32026 0.32035 0.32108 0.32124 0.32818 Eigenvalues --- 0.33543 0.33766 0.34017 0.34124 0.34157 Eigenvalues --- 0.34172 0.34215 0.34224 0.34234 0.34267 Eigenvalues --- 0.34281 0.34383 0.34463 0.34519 0.35144 Eigenvalues --- 0.35355 0.37496 0.39385 0.39772 0.40103 Eigenvalues --- 0.40456 0.40552 0.41075 0.41784 0.41852 Eigenvalues --- 0.42634 0.42699 0.43087 0.43218 0.43426 Eigenvalues --- 0.43512 0.44092 0.44471 0.44585 0.44888 Eigenvalues --- 0.45555 0.45629 0.45673 0.45767 0.46848 Eigenvalues --- 0.49033 0.49219 0.51621 0.53221 0.53894 Eigenvalues --- 0.54355 0.54880 0.55921 0.56380 0.56863 Eigenvalues --- 0.57368 0.57628 0.57755 0.57938 0.58088 Eigenvalues --- 0.58165 0.69053 0.81646 0.90073 0.95095 Eigenvalues --- 0.96708 0.97005 1.01404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.06388780D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.00D-07 SmlDif= 1.00D-05 RMS Error= 0.3034467814D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.51762 -0.03993 -0.84187 0.16614 0.19803 Iteration 1 RMS(Cart)= 0.00316757 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ITry= 1 IFail=0 DXMaxC= 2.39D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 0.00000 0.00001 0.00000 0.00002 2.53665 R2 2.58889 -0.00001 -0.00002 -0.00001 -0.00003 2.58886 R3 2.85242 0.00002 0.00007 0.00004 0.00012 2.85254 R4 2.89717 0.00001 0.00002 -0.00001 0.00001 2.89717 R5 2.06638 0.00000 -0.00002 0.00002 0.00000 2.06638 R6 2.69878 0.00001 0.00007 -0.00002 0.00004 2.69882 R7 2.65945 0.00000 0.00004 -0.00004 0.00001 2.65946 R8 2.89785 -0.00001 -0.00001 0.00002 0.00001 2.89786 R9 2.07326 0.00000 0.00000 0.00000 0.00000 2.07327 R10 2.69561 -0.00003 -0.00006 0.00000 -0.00006 2.69555 R11 2.84758 0.00000 0.00000 0.00003 0.00003 2.84761 R12 2.07795 0.00000 0.00001 0.00001 0.00002 2.07797 R13 2.70303 -0.00003 0.00003 -0.00003 0.00000 2.70303 R14 2.04869 0.00000 -0.00001 -0.00001 -0.00001 2.04868 R15 5.87418 0.00001 -0.00009 0.00097 0.00088 5.87505 R16 2.69730 -0.00001 0.00002 -0.00004 -0.00001 2.69729 R17 5.29557 0.00001 -0.00051 0.00079 0.00028 5.29586 R18 1.83865 0.00000 0.00001 0.00000 0.00000 1.83865 R19 1.83365 -0.00001 0.00001 -0.00001 0.00000 1.83365 R20 2.55028 0.00001 -0.00002 -0.00003 -0.00005 2.55024 R21 2.28133 -0.00001 0.00003 0.00000 0.00003 2.28136 R22 2.71602 0.00004 -0.00002 0.00001 -0.00001 2.71601 R23 10.44999 -0.00002 0.00125 0.00191 0.00316 10.45315 R24 2.06698 0.00000 0.00001 0.00000 0.00001 2.06699 R25 2.06352 0.00000 -0.00001 -0.00001 -0.00001 2.06351 R26 2.06461 0.00000 0.00000 -0.00001 -0.00001 2.06460 R27 9.12790 0.00001 0.00308 0.00431 0.00740 9.13530 R28 2.91485 0.00002 0.00008 -0.00001 0.00007 2.91492 R29 2.06626 0.00000 -0.00001 0.00001 0.00000 2.06626 R30 2.69836 -0.00002 0.00002 -0.00003 -0.00001 2.69835 R31 2.88410 0.00000 -0.00002 0.00001 -0.00001 2.88408 R32 2.89662 0.00001 0.00005 0.00003 0.00008 2.89670 R33 2.07306 0.00000 0.00004 -0.00001 0.00003 2.07310 R34 2.69822 -0.00002 -0.00018 0.00001 -0.00017 2.69805 R35 2.67378 0.00000 -0.00004 0.00003 -0.00001 2.67377 R36 2.94061 0.00000 -0.00003 0.00005 0.00002 2.94064 R37 2.08063 0.00000 -0.00001 0.00000 -0.00001 2.08062 R38 2.66856 0.00000 0.00004 -0.00001 0.00003 2.66859 R39 2.92227 0.00000 0.00005 -0.00004 0.00001 2.92228 R40 2.07743 0.00000 0.00001 0.00001 0.00002 2.07745 R41 2.67124 -0.00002 -0.00004 -0.00002 -0.00006 2.67118 R42 2.07149 0.00000 0.00000 0.00001 0.00000 2.07150 R43 5.46939 0.00000 0.00018 0.00009 0.00028 5.46967 R44 2.71297 -0.00007 -0.00009 -0.00002 -0.00011 2.71287 R45 1.85922 0.00001 -0.00003 0.00000 -0.00003 1.85919 R46 1.83314 0.00000 0.00000 -0.00001 -0.00001 1.83313 R47 2.50579 -0.00001 -0.00002 0.00000 -0.00002 2.50577 R48 2.31128 0.00002 0.00002 0.00000 0.00002 2.31130 R49 2.73982 0.00002 -0.00001 0.00002 0.00001 2.73984 R50 2.91375 0.00002 -0.00001 -0.00001 -0.00002 2.91374 R51 2.06846 0.00000 0.00000 -0.00001 -0.00001 2.06845 R52 2.70434 0.00001 0.00006 -0.00004 0.00002 2.70436 R53 2.90567 -0.00001 0.00002 -0.00006 -0.00004 2.90563 R54 2.93660 0.00002 0.00014 0.00006 0.00019 2.93680 R55 2.06726 0.00000 0.00004 0.00000 0.00004 2.06730 R56 2.73174 0.00003 0.00005 0.00000 0.00006 2.73179 R57 2.63357 -0.00005 -0.00021 -0.00004 -0.00025 2.63331 R58 2.89726 -0.00001 0.00000 0.00001 0.00001 2.89727 R59 2.07801 0.00000 -0.00001 0.00001 0.00000 2.07801 R60 2.66344 0.00002 0.00000 0.00003 0.00004 2.66348 R61 2.94677 0.00002 0.00002 0.00004 0.00006 2.94683 R62 2.06446 0.00000 0.00002 0.00000 0.00002 2.06449 R63 2.70279 -0.00001 -0.00005 -0.00001 -0.00006 2.70273 R64 2.05131 0.00000 0.00001 0.00001 0.00002 2.05133 R65 2.71071 0.00000 -0.00006 0.00003 -0.00003 2.71068 R66 1.85324 0.00000 -0.00001 -0.00001 -0.00001 1.85323 R67 1.83706 0.00000 -0.00001 0.00000 -0.00001 1.83705 R68 2.50151 0.00001 -0.00002 0.00005 0.00003 2.50153 R69 2.31597 -0.00004 -0.00004 -0.00002 -0.00006 2.31591 R70 2.73867 -0.00001 -0.00003 -0.00001 -0.00004 2.73863 R71 2.05980 0.00000 0.00000 0.00000 0.00001 2.05981 R72 2.05623 -0.00001 -0.00004 0.00000 -0.00004 2.05619 R73 2.06154 0.00001 0.00006 0.00000 0.00006 2.06160 R74 2.90823 0.00001 0.00011 0.00004 0.00014 2.90837 R75 2.06967 0.00001 -0.00002 0.00002 -0.00001 2.06966 R76 2.69414 -0.00006 0.00006 -0.00014 -0.00008 2.69406 R77 2.89243 0.00000 -0.00007 0.00000 -0.00007 2.89236 R78 2.90720 0.00001 0.00004 0.00002 0.00006 2.90726 R79 2.06890 0.00000 0.00002 -0.00001 0.00001 2.06891 R80 2.68025 0.00000 0.00002 -0.00002 0.00000 2.68025 R81 2.67075 -0.00002 -0.00009 0.00002 -0.00007 2.67068 R82 2.91623 -0.00001 -0.00009 -0.00001 -0.00010 2.91613 R83 2.06902 0.00000 -0.00001 0.00001 -0.00001 2.06902 R84 2.66369 0.00002 0.00004 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D307 -1.06410 0.00000 0.00050 0.00028 0.00078 -1.06332 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.023946 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-2.677865D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:44:52 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.159210 0.838146 1.510351 2 6 0 -5.306103 -0.124226 -0.485163 3 6 0 -6.014125 0.991209 -1.262953 4 6 0 -7.388971 1.220622 -0.623628 5 6 0 -7.267504 1.254852 0.877969 6 1 0 -6.180638 0.669944 -2.298688 7 1 0 -7.777901 2.184267 -0.983170 8 1 0 -8.101546 1.632604 1.458466 9 1 0 -5.881870 -1.053839 -0.489000 10 8 0 -5.081205 0.297062 0.860782 11 8 0 -3.988281 -0.314657 -0.940843 12 8 0 -5.251581 2.195477 -1.208699 13 1 0 -4.630421 2.190271 -1.957571 14 8 0 -8.197028 0.139543 -1.097230 15 1 0 -9.015925 0.110097 -0.577544 16 6 0 -5.940911 0.789970 3.003204 17 8 0 -6.581233 1.675811 3.794720 18 8 0 -5.247750 -0.069982 3.490485 19 6 0 -6.921805 3.015434 3.400887 20 1 0 -8.001030 3.094933 3.241653 21 1 0 -6.636408 3.657934 4.236425 22 1 0 -6.392686 3.323845 2.496145 23 6 0 -2.384091 -0.658793 -2.590404 24 6 0 -1.408694 -1.355061 -0.478668 25 6 0 -1.884339 -2.737623 -0.939067 26 6 0 -3.349186 -2.651703 -1.457085 27 6 0 -3.680205 -1.236735 -1.985912 28 1 0 -1.944478 -1.372616 -3.292371 29 1 0 -1.872387 -3.395217 -0.056082 30 1 0 -3.411352 -3.345461 -2.307605 31 1 0 -4.489555 -1.283877 -2.723720 32 1 0 -2.041099 -1.036776 0.359334 33 8 0 -1.485352 -0.378026 -1.516926 34 8 0 -0.091236 -1.398394 0.035497 35 8 0 -1.075929 -3.243221 -1.980713 36 1 0 -0.176030 -3.408538 -1.619057 37 8 0 -4.310326 -2.943876 -0.462649 38 1 0 -4.274678 -3.891868 -0.260058 39 6 0 -2.663450 0.661502 -3.303170 40 8 0 -2.804186 0.468129 -4.607422 41 8 0 -2.796251 1.742130 -2.745900 42 6 0 1.813228 -0.033375 0.398160 43 6 0 3.764983 -1.407165 0.278241 44 6 0 3.361298 -1.577941 -1.212751 45 6 0 1.869367 -1.901957 -1.353339 46 6 0 1.005675 -0.798119 -0.669747 47 1 0 2.423521 0.729114 -0.096056 48 1 0 3.944447 -2.417626 -1.617803 49 1 0 1.637350 -1.935471 -2.420371 50 1 0 0.643610 -0.090739 -1.409257 51 1 0 4.053464 -2.360423 0.730837 52 8 0 2.661183 -0.952753 1.093658 53 8 0 4.808450 -0.484417 0.317286 54 8 0 3.572383 -0.396544 -1.951870 55 1 0 4.525708 -0.176113 -1.886102 56 8 0 1.563059 -3.205108 -0.849843 57 1 0 1.360639 -3.112762 0.096479 58 6 0 0.796373 0.723401 1.268497 59 8 0 0.601091 0.557686 2.567237 60 8 0 0.095087 1.540128 0.682778 61 6 0 1.225117 -0.419266 3.436948 62 1 0 0.581815 -0.442748 4.316561 63 1 0 1.261903 -1.398966 2.964963 64 1 0 2.223193 -0.085412 3.724283 65 6 0 7.164363 -0.093849 0.369018 66 6 0 6.901346 1.966595 1.531656 67 6 0 5.717203 1.442285 2.362172 68 6 0 5.800005 -0.092220 2.502711 69 6 0 5.976779 -0.731138 1.112094 70 1 0 8.083496 -0.340187 0.911249 71 1 0 4.799448 1.691149 1.819448 72 1 0 6.669856 -0.346501 3.118117 73 1 0 6.133445 -1.813416 1.219662 74 1 0 6.757911 3.023548 1.284859 75 8 0 7.005012 1.319647 0.273736 76 8 0 8.051410 1.779427 2.331429 77 1 0 8.786344 2.281058 1.943839 78 8 0 5.639495 2.111074 3.600571 79 1 0 6.523597 2.055302 4.002344 80 8 0 4.679766 -0.650775 3.160532 81 1 0 3.906435 -0.504883 2.586512 82 6 0 7.290392 -0.609443 -1.066573 83 8 0 8.398862 -1.346257 -1.202783 84 8 0 6.497539 -0.407042 -1.965126 85 6 0 8.630514 -1.908269 -2.513394 86 1 0 8.709540 -1.110330 -3.254777 87 1 0 9.568231 -2.455902 -2.429886 88 1 0 7.812256 -2.578160 -2.788138 89 6 0 -3.130748 1.626208 -5.416313 90 1 0 -3.150445 1.260143 -6.441056 91 1 0 -4.107361 2.022091 -5.128212 92 1 0 -2.366526 2.395044 -5.289237 93 19 0 -2.485510 1.819410 0.079524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943902 0.0243882 0.0219416 Leave Link 202 at Thu Oct 23 11:44:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.0029175681 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:44:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.89D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:44:55 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:44:55 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000570 0.000399 -0.000328 Rot= 1.000000 0.000008 -0.000014 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -3495.85512549009 Leave Link 401 at Thu Oct 23 11:45:13 2014, MaxMem= 1048576000 cpu: 142.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07538443326 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07538443326 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=8.01D-04 OVMax= 8.29D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 E= -3496.07542379057 Delta-E= -0.000039357306 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542379057 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.106D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.86D-04 DE=-3.94D-05 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.08D+00 E= -3496.07542386843 Delta-E= -0.000000077860 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542386843 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.647D+00 0.402D+00 Coeff: -0.490D-01 0.647D+00 0.402D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=1.13D-04 DE=-7.79D-08 OVMax= 1.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-07 CP: 1.00D+00 1.09D+00 4.74D-01 E= -3496.07542430727 Delta-E= -0.000000438840 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542430727 IErMin= 4 ErrMin= 7.27D-06 ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.203D+00 0.226D+00 0.588D+00 Coeff: -0.169D-01 0.203D+00 0.226D+00 0.588D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=4.06D-05 DE=-4.39D-07 OVMax= 4.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.09D+00 5.21D-01 7.23D-01 E= -3496.07542433345 Delta-E= -0.000000026186 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542433345 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.636D-01 0.104D+00 0.375D+00 0.463D+00 Coeff: -0.576D-02 0.636D-01 0.104D+00 0.375D+00 0.463D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=9.50D-06 DE=-2.62D-08 OVMax= 1.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.63D-08 CP: 1.00D+00 1.09D+00 5.34D-01 7.85D-01 6.21D-01 E= -3496.07542433927 Delta-E= -0.000000005812 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542433927 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03-0.112D-03 0.169D-01 0.953D-01 0.217D+00 0.671D+00 Coeff: -0.281D-03-0.112D-03 0.169D-01 0.953D-01 0.217D+00 0.671D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.77D-06 DE=-5.81D-09 OVMax= 6.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 5.38D-01 8.01D-01 6.71D-01 CP: 7.15D-01 E= -3496.07542433940 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542433940 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.697D-02-0.572D-03 0.188D-01 0.830D-01 0.407D+00 Coeff-Com: 0.498D+00 Coeff: 0.429D-03-0.697D-02-0.572D-03 0.188D-01 0.830D-01 0.407D+00 Coeff: 0.498D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.87D-06 DE=-1.31D-10 OVMax= 4.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.06D-09 CP: 1.00D+00 1.09D+00 5.39D-01 8.04D-01 6.82D-01 CP: 7.96D-01 5.94D-01 E= -3496.07542433934 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -3496.07542433940 IErMin= 8 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.414D-02-0.239D-02-0.614D-03 0.221D-01 0.158D+00 Coeff-Com: 0.290D+00 0.537D+00 Coeff: 0.285D-03-0.414D-02-0.239D-02-0.614D-03 0.221D-01 0.158D+00 Coeff: 0.290D+00 0.537D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=6.33D-07 DE= 5.46D-11 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -3496.07542434 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0075 KE= 3.470081903140D+03 PE=-2.577037155358D+04 EE= 1.000521130853D+04 Leave Link 502 at Thu Oct 23 11:48:24 2014, MaxMem= 1048576000 cpu: 1521.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:48:25 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:48:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:49:37 2014, MaxMem= 1048576000 cpu: 578.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.88598111D+00 6.02519404D-01-2.29522003D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037475 -0.000005647 0.000001573 2 6 0.000008195 0.000015601 -0.000003482 3 6 0.000013876 -0.000001113 0.000007874 4 6 -0.000014912 -0.000023049 -0.000014697 5 6 0.000014413 0.000008796 0.000003796 6 1 -0.000003350 -0.000000858 -0.000001256 7 1 0.000008382 0.000001766 -0.000003442 8 1 -0.000003042 -0.000004617 0.000001852 9 1 -0.000004113 0.000001657 0.000000599 10 8 0.000004016 0.000021432 -0.000011574 11 8 -0.000031036 -0.000052992 0.000017255 12 8 -0.000010471 -0.000001477 -0.000002802 13 1 -0.000001015 -0.000001517 0.000005353 14 8 -0.000002630 0.000022555 0.000015681 15 1 0.000007282 -0.000002181 0.000001122 16 6 0.000035803 -0.000032397 0.000015737 17 8 0.000022137 -0.000016948 -0.000014069 18 8 -0.000003727 0.000023649 -0.000004617 19 6 -0.000021629 0.000030014 -0.000011090 20 1 0.000004111 -0.000001458 -0.000006624 21 1 -0.000000304 -0.000000943 -0.000000527 22 1 0.000006306 0.000024533 0.000011986 23 6 0.000000855 -0.000004123 0.000025858 24 6 -0.000002934 -0.000013187 0.000040340 25 6 0.000017342 -0.000003480 -0.000011543 26 6 -0.000006043 -0.000000532 0.000007267 27 6 0.000014725 0.000035733 -0.000002565 28 1 -0.000000256 -0.000004608 -0.000000720 29 1 -0.000005829 0.000002223 0.000005434 30 1 0.000002539 -0.000002514 0.000004543 31 1 -0.000000381 -0.000004784 0.000000221 32 1 0.000002982 0.000000029 -0.000005029 33 8 -0.000008782 0.000006698 -0.000041162 34 8 0.000014160 0.000024854 -0.000030262 35 8 -0.000017305 0.000009742 -0.000001969 36 1 0.000009185 -0.000006575 0.000012221 37 8 -0.000001049 -0.000003672 0.000000134 38 1 -0.000000754 -0.000001244 0.000006325 39 6 0.000018102 -0.000006088 -0.000013798 40 8 -0.000004751 -0.000015589 0.000015089 41 8 -0.000008900 0.000000404 -0.000002107 42 6 0.000026769 -0.000001579 0.000017423 43 6 0.000065971 -0.000011322 -0.000023984 44 6 -0.000008181 -0.000012086 0.000015028 45 6 0.000019189 -0.000006301 -0.000013507 46 6 -0.000056986 -0.000014633 0.000027787 47 1 -0.000003336 0.000002657 -0.000001718 48 1 0.000002394 -0.000000456 0.000001076 49 1 -0.000000308 0.000002432 0.000003548 50 1 0.000002898 -0.000002081 -0.000003102 51 1 -0.000003437 0.000005677 0.000002888 52 8 -0.000040122 -0.000003890 0.000010052 53 8 -0.000041409 0.000023576 0.000009758 54 8 0.000004739 0.000005550 -0.000000574 55 1 -0.000002696 -0.000007210 0.000000189 56 8 -0.000002745 0.000002206 -0.000001109 57 1 -0.000001246 -0.000002101 0.000005724 58 6 0.000002417 0.000004556 -0.000021468 59 8 0.000025803 0.000025370 0.000012364 60 8 -0.000003892 -0.000003955 -0.000003902 61 6 -0.000003875 -0.000004963 0.000005477 62 1 -0.000003386 0.000000405 -0.000003959 63 1 0.000007998 0.000000561 -0.000003191 64 1 -0.000003194 0.000002631 -0.000002368 65 6 -0.000012393 0.000111293 -0.000008691 66 6 -0.000005089 0.000022581 0.000004772 67 6 0.000003641 -0.000005311 -0.000008391 68 6 -0.000012091 -0.000003364 -0.000000340 69 6 0.000005511 -0.000025126 0.000003976 70 1 0.000007105 -0.000016397 -0.000003480 71 1 -0.000000573 -0.000003782 0.000002056 72 1 0.000000961 0.000002297 -0.000000037 73 1 0.000003960 0.000004907 -0.000010574 74 1 -0.000000035 -0.000003324 -0.000004232 75 8 0.000019392 -0.000073330 0.000007901 76 8 0.000004394 -0.000009356 -0.000015298 77 1 -0.000000091 0.000006497 0.000001910 78 8 -0.000000362 0.000013968 -0.000005114 79 1 0.000003051 -0.000002046 -0.000003036 80 8 0.000002059 0.000013745 -0.000004767 81 1 0.000002574 -0.000001983 0.000001345 82 6 -0.000000670 -0.000052339 0.000003416 83 8 0.000001979 0.000007630 0.000005004 84 8 -0.000015087 0.000012764 -0.000006587 85 6 -0.000000855 -0.000003240 -0.000006789 86 1 -0.000000998 -0.000004638 -0.000001342 87 1 -0.000000421 -0.000002339 0.000000259 88 1 -0.000000382 -0.000002683 0.000001148 89 6 0.000000292 0.000014752 -0.000011210 90 1 -0.000001217 -0.000004099 -0.000000690 91 1 -0.000001699 -0.000006682 -0.000001750 92 1 -0.000001802 -0.000005815 -0.000000339 93 19 0.000001758 -0.000007722 0.000011522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111293 RMS 0.000015722 Leave Link 716 at Thu Oct 23 11:49:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064542 RMS 0.000007111 Search for a local minimum. Step number 61 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71110D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -4.03D-07 DEPred=-2.68D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.64D-02 DXMaxT set to 2.57D+00 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 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 1 ITU= -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00043 0.00095 0.00107 0.00192 0.00322 Eigenvalues --- 0.00367 0.00372 0.00447 0.00526 0.00618 Eigenvalues --- 0.00638 0.00715 0.00766 0.00898 0.00935 Eigenvalues --- 0.01138 0.01214 0.01261 0.01296 0.01349 Eigenvalues --- 0.01376 0.01443 0.01491 0.01538 0.01567 Eigenvalues --- 0.01584 0.01596 0.01631 0.01679 0.01697 Eigenvalues --- 0.01714 0.01799 0.01947 0.02020 0.02114 Eigenvalues --- 0.02232 0.02288 0.02376 0.02511 0.02602 Eigenvalues --- 0.02717 0.02785 0.02977 0.03014 0.03139 Eigenvalues --- 0.03477 0.03542 0.03633 0.03776 0.03965 Eigenvalues --- 0.04033 0.04157 0.04363 0.04411 0.04477 Eigenvalues --- 0.04501 0.04630 0.04693 0.04710 0.04766 Eigenvalues --- 0.04830 0.04887 0.04932 0.04946 0.05024 Eigenvalues --- 0.05121 0.05163 0.05187 0.05335 0.05407 Eigenvalues --- 0.05525 0.05555 0.05583 0.05682 0.05707 Eigenvalues --- 0.05809 0.05940 0.06057 0.06137 0.06233 Eigenvalues --- 0.06379 0.06472 0.06537 0.06615 0.06759 Eigenvalues --- 0.06819 0.07013 0.07035 0.07081 0.07109 Eigenvalues --- 0.07129 0.07180 0.07323 0.07461 0.07491 Eigenvalues --- 0.07603 0.07681 0.07771 0.07930 0.08010 Eigenvalues --- 0.08158 0.08331 0.08495 0.08795 0.08879 Eigenvalues --- 0.09193 0.09762 0.09978 0.10275 0.10359 Eigenvalues --- 0.10377 0.10484 0.10789 0.10803 0.10934 Eigenvalues --- 0.11177 0.11334 0.11597 0.12152 0.12678 Eigenvalues --- 0.12823 0.13195 0.13531 0.13983 0.14556 Eigenvalues --- 0.14876 0.15204 0.15333 0.15526 0.15839 Eigenvalues --- 0.15919 0.15964 0.15991 0.16001 0.16002 Eigenvalues --- 0.16010 0.16014 0.16025 0.16034 0.16048 Eigenvalues --- 0.16074 0.16111 0.16122 0.16300 0.16434 Eigenvalues --- 0.16893 0.17033 0.17187 0.17525 0.17604 Eigenvalues --- 0.18164 0.18276 0.18403 0.18862 0.19395 Eigenvalues --- 0.19732 0.19982 0.20509 0.20560 0.20880 Eigenvalues --- 0.21134 0.22101 0.22302 0.23226 0.23860 Eigenvalues --- 0.24561 0.24875 0.25008 0.25048 0.25105 Eigenvalues --- 0.25255 0.25504 0.25861 0.26015 0.26195 Eigenvalues --- 0.26411 0.26482 0.26627 0.26771 0.26884 Eigenvalues --- 0.27233 0.27377 0.27678 0.28016 0.28644 Eigenvalues --- 0.28926 0.29206 0.29593 0.29879 0.30442 Eigenvalues --- 0.31183 0.31355 0.31455 0.31468 0.31511 Eigenvalues --- 0.31571 0.31637 0.31645 0.31742 0.31786 Eigenvalues --- 0.31817 0.31860 0.31925 0.31964 0.31974 Eigenvalues --- 0.32001 0.32033 0.32104 0.32143 0.32847 Eigenvalues --- 0.33615 0.33768 0.34018 0.34130 0.34165 Eigenvalues --- 0.34173 0.34216 0.34225 0.34235 0.34268 Eigenvalues --- 0.34288 0.34382 0.34463 0.34547 0.35146 Eigenvalues --- 0.35606 0.37562 0.39487 0.39737 0.39963 Eigenvalues --- 0.40360 0.40747 0.40969 0.41336 0.41827 Eigenvalues --- 0.42129 0.42695 0.42927 0.43150 0.43273 Eigenvalues --- 0.43647 0.44009 0.44433 0.44626 0.44992 Eigenvalues --- 0.45352 0.45558 0.45692 0.45792 0.46508 Eigenvalues --- 0.48997 0.49217 0.51641 0.53288 0.53885 Eigenvalues --- 0.54506 0.54859 0.56083 0.56345 0.56816 Eigenvalues --- 0.57315 0.57617 0.57779 0.57940 0.58094 Eigenvalues --- 0.58169 0.69213 0.82042 0.90330 0.95064 Eigenvalues --- 0.96478 0.97258 1.01348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-6.23481498D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.95D-07 SmlDif= 1.00D-05 RMS Error= 0.2498241979D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44225 -0.06031 -0.71078 0.15343 0.17541 Iteration 1 RMS(Cart)= 0.00211678 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 1.52D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53665 -0.00001 0.00000 -0.00001 0.00000 2.53664 R2 2.58886 0.00000 -0.00003 0.00000 -0.00004 2.58882 R3 2.85254 0.00000 0.00007 0.00000 0.00006 2.85260 R4 2.89717 0.00000 0.00000 -0.00003 -0.00003 2.89715 R5 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R6 2.69882 0.00000 0.00003 -0.00002 0.00001 2.69883 R7 2.65946 0.00000 0.00000 -0.00003 -0.00003 2.65943 R8 2.89786 0.00000 0.00001 0.00002 0.00003 2.89790 R9 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R10 2.69555 -0.00001 -0.00006 0.00001 -0.00005 2.69550 R11 2.84761 0.00000 0.00003 0.00001 0.00004 2.84765 R12 2.07797 0.00000 0.00001 0.00000 0.00001 2.07798 R13 2.70303 -0.00002 -0.00002 -0.00002 -0.00005 2.70298 R14 2.04868 0.00000 -0.00001 0.00000 -0.00001 2.04867 R15 5.87505 0.00000 0.00064 0.00008 0.00072 5.87578 R16 2.69729 0.00000 -0.00002 -0.00001 -0.00003 2.69725 R17 5.29586 0.00002 0.00037 0.00043 0.00079 5.29665 R18 1.83865 -0.00001 0.00001 -0.00001 0.00000 1.83865 R19 1.83365 -0.00001 0.00000 -0.00001 0.00000 1.83365 R20 2.55024 0.00001 -0.00001 -0.00002 -0.00003 2.55020 R21 2.28136 -0.00002 0.00000 0.00000 0.00000 2.28136 R22 2.71601 0.00003 0.00004 0.00001 0.00006 2.71606 R23 10.45315 -0.00002 0.00149 0.00018 0.00166 10.45481 R24 2.06699 0.00000 0.00000 0.00000 0.00000 2.06698 R25 2.06351 0.00000 -0.00001 -0.00001 -0.00002 2.06349 R26 2.06460 0.00000 -0.00001 0.00000 0.00000 2.06460 R27 9.13530 0.00001 0.00283 0.00216 0.00499 9.14029 R28 2.91492 0.00000 0.00007 -0.00003 0.00004 2.91496 R29 2.06626 0.00000 0.00000 0.00000 0.00001 2.06627 R30 2.69835 -0.00002 -0.00004 -0.00001 -0.00005 2.69831 R31 2.88408 0.00000 -0.00004 0.00004 0.00000 2.88408 R32 2.89670 0.00000 0.00006 -0.00001 0.00005 2.89675 R33 2.07310 -0.00001 0.00002 -0.00002 0.00000 2.07310 R34 2.69805 0.00002 -0.00012 0.00005 -0.00007 2.69798 R35 2.67377 -0.00001 -0.00006 0.00002 -0.00004 2.67373 R36 2.94064 0.00000 0.00001 0.00000 0.00002 2.94065 R37 2.08062 0.00000 -0.00001 0.00000 0.00000 2.08061 R38 2.66859 -0.00001 0.00002 -0.00003 0.00000 2.66858 R39 2.92228 0.00000 0.00001 0.00002 0.00003 2.92231 R40 2.07745 0.00000 0.00001 0.00000 0.00001 2.07746 R41 2.67118 0.00000 -0.00005 0.00001 -0.00003 2.67114 R42 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R43 5.46967 -0.00001 0.00006 0.00007 0.00013 5.46980 R44 2.71287 -0.00003 -0.00017 0.00002 -0.00015 2.71272 R45 1.85919 0.00001 -0.00001 0.00001 0.00000 1.85919 R46 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R47 2.50577 0.00000 -0.00002 0.00000 -0.00002 2.50575 R48 2.31130 0.00000 0.00003 -0.00001 0.00002 2.31132 R49 2.73984 0.00002 0.00002 0.00002 0.00004 2.73988 R50 2.91374 0.00002 0.00005 -0.00002 0.00004 2.91377 R51 2.06845 0.00000 -0.00001 0.00000 0.00000 2.06845 R52 2.70436 0.00000 0.00003 -0.00005 -0.00002 2.70433 R53 2.90563 -0.00002 -0.00001 -0.00004 -0.00005 2.90558 R54 2.93680 -0.00001 0.00012 -0.00005 0.00007 2.93687 R55 2.06730 0.00000 0.00002 -0.00001 0.00001 2.06732 R56 2.73179 0.00002 0.00008 0.00000 0.00008 2.73187 R57 2.63331 -0.00002 -0.00020 0.00000 -0.00020 2.63311 R58 2.89727 0.00000 -0.00001 0.00002 0.00001 2.89728 R59 2.07801 0.00000 -0.00001 0.00000 -0.00001 2.07800 R60 2.66348 0.00000 0.00003 -0.00002 0.00001 2.66349 R61 2.94683 0.00001 0.00004 0.00004 0.00009 2.94692 R62 2.06449 0.00000 0.00001 -0.00001 0.00001 2.06449 R63 2.70273 0.00000 -0.00005 0.00001 -0.00004 2.70269 R64 2.05133 0.00000 0.00002 0.00000 0.00002 2.05135 R65 2.71068 0.00000 -0.00004 0.00004 -0.00001 2.71067 R66 1.85323 0.00000 -0.00001 -0.00001 -0.00002 1.85321 R67 1.83705 0.00000 0.00000 0.00000 0.00000 1.83705 R68 2.50153 0.00000 0.00001 0.00003 0.00004 2.50158 R69 2.31591 0.00000 -0.00005 0.00000 -0.00005 2.31586 R70 2.73863 0.00000 -0.00004 0.00002 -0.00002 2.73861 R71 2.05981 0.00000 0.00000 0.00000 0.00001 2.05981 R72 2.05619 0.00000 -0.00003 0.00000 -0.00003 2.05616 R73 2.06160 0.00000 0.00005 -0.00001 0.00004 2.06164 R74 2.90837 0.00000 0.00010 0.00004 0.00014 2.90851 R75 2.06966 0.00001 0.00000 0.00002 0.00002 2.06968 R76 2.69406 -0.00006 -0.00009 -0.00010 -0.00019 2.69387 R77 2.89236 0.00001 -0.00002 0.00002 0.00000 2.89235 R78 2.90726 0.00000 0.00005 -0.00001 0.00005 2.90731 R79 2.06891 0.00000 0.00000 -0.00001 0.00000 2.06891 R80 2.68025 0.00000 0.00003 -0.00002 0.00001 2.68025 R81 2.67068 0.00000 -0.00007 0.00002 -0.00005 2.67063 R82 2.91613 0.00000 -0.00007 0.00000 -0.00007 2.91606 R83 2.06902 0.00000 -0.00001 0.00000 -0.00001 2.06901 R84 2.66374 0.00000 0.00005 -0.00001 0.00004 2.66378 R85 2.91121 0.00000 -0.00001 0.00000 -0.00002 2.91119 R86 2.07011 0.00000 0.00001 0.00000 0.00001 2.07012 R87 2.67224 -0.00001 -0.00002 -0.00001 -0.00003 2.67221 R88 2.07650 0.00000 0.00001 -0.00001 0.00000 2.07650 R89 1.83409 0.00000 -0.00001 0.00000 -0.00001 1.83409 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84074 0.00000 0.00002 0.00000 0.00002 1.84075 R92 2.52839 0.00000 -0.00005 0.00002 -0.00002 2.52836 R93 2.29660 0.00002 0.00003 -0.00001 0.00002 2.29662 R94 2.73013 0.00000 0.00000 0.00000 0.00000 2.73013 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06448 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06257 0.00000 0.00000 0.00000 -0.00001 2.06256 A1 2.15187 0.00000 -0.00003 -0.00004 -0.00007 2.15180 A2 2.20834 0.00001 0.00015 0.00011 0.00026 2.20860 A3 1.92039 -0.00001 -0.00011 -0.00006 -0.00017 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0.00000 0.00023 0.00026 0.00049 -1.06283 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015192 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-1.828541D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:49:38 2014, MaxMem= 1048576000 cpu: 3.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.158155 0.837022 1.511177 2 6 0 -5.305455 -0.124055 -0.485099 3 6 0 -6.013903 0.991569 -1.262203 4 6 0 -7.388562 1.220536 -0.622273 5 6 0 -7.266750 1.253747 0.879340 6 1 0 -6.180810 0.670677 -2.297992 7 1 0 -7.777546 2.184452 -0.981043 8 1 0 -8.100852 1.630713 1.460254 9 1 0 -5.881102 -1.053741 -0.489012 10 8 0 -5.080146 0.296844 0.860903 11 8 0 -3.987758 -0.314200 -0.941216 12 8 0 -5.251499 2.195890 -1.207814 13 1 0 -4.630627 2.191015 -1.956925 14 8 0 -8.196798 0.139846 -1.096381 15 1 0 -9.015319 0.109771 -0.576143 16 6 0 -5.939008 0.788045 3.003913 17 8 0 -6.579604 1.672722 3.796478 18 8 0 -5.244677 -0.071541 3.490179 19 6 0 -6.922575 3.012080 3.403717 20 1 0 -8.001874 3.089781 3.244101 21 1 0 -6.638726 3.654221 4.240046 22 1 0 -6.393602 3.322420 2.499551 23 6 0 -2.383723 -0.657679 -2.591108 24 6 0 -1.408364 -1.354452 -0.479548 25 6 0 -1.883827 -2.736985 -0.940308 26 6 0 -3.348632 -2.651024 -1.458466 27 6 0 -3.679792 -1.235842 -1.986677 28 1 0 -1.944199 -1.371328 -3.293314 29 1 0 -1.871963 -3.394765 -0.057463 30 1 0 -3.410548 -3.344371 -2.309345 31 1 0 -4.489210 -1.282737 -2.724427 32 1 0 -2.040992 -1.036486 0.358408 33 8 0 -1.484881 -0.377291 -1.517649 34 8 0 -0.091036 -1.397542 0.034916 35 8 0 -1.075265 -3.242310 -1.981965 36 1 0 -0.175556 -3.408085 -1.620051 37 8 0 -4.309846 -2.943873 -0.464327 38 1 0 -4.274049 -3.891946 -0.262140 39 6 0 -2.663171 0.662792 -3.303516 40 8 0 -2.803983 0.469801 -4.607805 41 8 0 -2.796105 1.743247 -2.745920 42 6 0 1.813709 -0.032977 0.397255 43 6 0 3.765180 -1.407180 0.278503 44 6 0 3.361739 -1.578646 -1.212517 45 6 0 1.869746 -1.902250 -1.353450 46 6 0 1.006077 -0.797966 -0.670445 47 1 0 2.424398 0.729015 -0.097234 48 1 0 3.944765 -2.418692 -1.616986 49 1 0 1.638126 -1.935917 -2.420566 50 1 0 0.644358 -0.090774 -1.410320 51 1 0 4.053482 -2.360252 0.731626 52 8 0 2.661134 -0.952327 1.093411 53 8 0 4.808588 -0.484510 0.317145 54 8 0 3.573392 -0.397642 -1.952110 55 1 0 4.526750 -0.177450 -1.886139 56 8 0 1.562845 -3.205161 -0.849749 57 1 0 1.359915 -3.112511 0.096435 58 6 0 0.797078 0.724636 1.267076 59 8 0 0.601495 0.559308 2.565844 60 8 0 0.096530 1.541748 0.681067 61 6 0 1.223074 -0.419312 3.435414 62 1 0 0.578253 -0.443339 4.313903 63 1 0 1.259891 -1.398450 2.962298 64 1 0 2.220975 -0.086643 3.724798 65 6 0 7.164417 -0.093841 0.369475 66 6 0 6.900924 1.967917 1.529602 67 6 0 5.716310 1.444625 2.360133 68 6 0 5.799054 -0.089666 2.502634 69 6 0 5.976481 -0.730267 1.112883 70 1 0 8.083341 -0.339776 0.912264 71 1 0 4.798843 1.692849 1.816641 72 1 0 6.668697 -0.343170 3.118662 73 1 0 6.133133 -1.812414 1.221784 74 1 0 6.757609 3.024573 1.281475 75 8 0 7.005280 1.319463 0.272512 76 8 0 8.050543 1.781636 2.330176 77 1 0 8.785640 2.282995 1.942556 78 8 0 5.637996 2.115013 3.597653 79 1 0 6.521868 2.059565 3.999978 80 8 0 4.678604 -0.647471 3.160700 81 1 0 3.905499 -0.502513 2.586123 82 6 0 7.290585 -0.611377 -1.065403 83 8 0 8.397859 -1.350265 -1.199957 84 8 0 6.498665 -0.408699 -1.964728 85 6 0 8.629378 -1.914418 -2.509674 86 1 0 8.710730 -1.117562 -3.251974 87 1 0 9.565857 -2.463941 -2.424717 88 1 0 7.809915 -2.582887 -2.784279 89 6 0 -3.130703 1.628119 -5.416327 90 1 0 -3.149830 1.262489 -6.441235 91 1 0 -4.107612 2.023426 -5.128439 92 1 0 -2.366866 2.397220 -5.288582 93 19 0 -2.484588 1.820048 0.079338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943862 0.0243918 0.0219451 Leave Link 202 at Thu Oct 23 11:49:38 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2130670960 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:49:38 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:49:41 2014, MaxMem= 1048576000 cpu: 22.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:49:41 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000426 0.000289 -0.000239 Rot= 1.000000 0.000010 -0.000009 -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 11:49:43 2014, MaxMem= 1048576000 cpu: 17.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07540600866 DIIS: error= 7.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07540600866 IErMin= 1 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 9.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=4.79D-04 OVMax= 5.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.63D-06 CP: 1.00D+00 E= -3496.07542434871 Delta-E= -0.000018340055 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542434871 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 9.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.106D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=9.40D-05 DE=-1.83D-05 OVMax= 1.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.58D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542439686 Delta-E= -0.000000048145 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542439686 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.640D+00 0.408D+00 Coeff: -0.485D-01 0.640D+00 0.408D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=7.06D-05 DE=-4.81D-08 OVMax= 8.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.09D+00 4.85D-01 E= -3496.07542458486 Delta-E= -0.000000188002 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542458486 IErMin= 4 ErrMin= 5.41D-06 ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.203D+00 0.233D+00 0.581D+00 Coeff: -0.169D-01 0.203D+00 0.233D+00 0.581D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.51D-05 DE=-1.88D-07 OVMax= 2.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.09D+00 5.34D-01 6.98D-01 E= -3496.07542459714 Delta-E= -0.000000012282 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542459714 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.638D-01 0.108D+00 0.375D+00 0.459D+00 Coeff: -0.577D-02 0.638D-01 0.108D+00 0.375D+00 0.459D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=9.25D-06 DE=-1.23D-08 OVMax= 8.48D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.09D+00 5.45D-01 7.62D-01 6.17D-01 E= -3496.07542460007 Delta-E= -0.000000002929 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542460007 IErMin= 6 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03 0.798D-03 0.192D-01 0.102D+00 0.224D+00 0.655D+00 Coeff: -0.354D-03 0.798D-03 0.192D-01 0.102D+00 0.224D+00 0.655D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.20D-06 DE=-2.93D-09 OVMax= 5.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.09D+00 5.50D-01 7.78D-01 6.69D-01 CP: 6.84D-01 E= -3496.07542459976 Delta-E= 0.000000000309 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.07542460007 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.635D-02 0.784D-03 0.248D-01 0.902D-01 0.405D+00 Coeff-Com: 0.485D+00 Coeff: 0.372D-03-0.635D-02 0.784D-03 0.248D-01 0.902D-01 0.405D+00 Coeff: 0.485D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.24D-09 MaxDP=1.40D-06 DE= 3.09D-10 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 1.00D+00 1.09D+00 5.50D-01 7.81D-01 6.77D-01 CP: 7.63D-01 5.69D-01 E= -3496.07542460029 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3496.07542460029 IErMin= 8 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 4.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.402D-02-0.229D-02 0.426D-03 0.221D-01 0.150D+00 Coeff-Com: 0.286D+00 0.547D+00 Coeff: 0.274D-03-0.402D-02-0.229D-02 0.426D-03 0.221D-01 0.150D+00 Coeff: 0.286D+00 0.547D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=4.30D-07 DE=-5.35D-10 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -3496.07542460 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0075 KE= 3.470082287591D+03 PE=-2.577079079457D+04 EE= 1.000542001529D+04 Leave Link 502 at Thu Oct 23 11:52:52 2014, MaxMem= 1048576000 cpu: 1503.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 11:52:52 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:52:52 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 11:54:05 2014, MaxMem= 1048576000 cpu: 578.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.88956304D+00 6.00178224D-01-2.29264672D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018629 0.000005371 0.000017487 2 6 0.000010169 0.000015813 0.000012836 3 6 0.000004302 -0.000015646 0.000002040 4 6 -0.000008467 -0.000010796 -0.000006505 5 6 0.000009604 0.000003928 0.000000733 6 1 -0.000003393 -0.000000176 -0.000000900 7 1 0.000006739 0.000000489 -0.000001959 8 1 -0.000002364 -0.000003810 -0.000002287 9 1 -0.000007892 0.000001090 -0.000002936 10 8 0.000012240 0.000005832 -0.000026255 11 8 -0.000023757 -0.000037085 0.000008956 12 8 0.000000351 0.000009673 -0.000005623 13 1 0.000000523 -0.000001239 0.000007110 14 8 -0.000005479 0.000011257 0.000014143 15 1 0.000004836 -0.000002264 -0.000000733 16 6 0.000016419 -0.000021036 -0.000000232 17 8 0.000016047 0.000000573 -0.000017115 18 8 -0.000001514 0.000020199 -0.000000245 19 6 -0.000017454 0.000015525 0.000001746 20 1 0.000003919 0.000000061 -0.000003968 21 1 -0.000000654 0.000001194 -0.000000821 22 1 0.000008999 0.000015960 0.000008586 23 6 -0.000009586 -0.000022678 0.000019869 24 6 -0.000012978 -0.000044633 0.000037949 25 6 0.000018667 0.000006524 -0.000012814 26 6 -0.000001217 -0.000000194 -0.000004555 27 6 0.000020789 0.000020756 -0.000005443 28 1 0.000001096 -0.000002584 -0.000002411 29 1 -0.000003741 0.000002526 0.000005767 30 1 0.000000183 -0.000000860 0.000004702 31 1 -0.000001993 -0.000004521 0.000001446 32 1 0.000006412 0.000005804 -0.000007161 33 8 -0.000009698 0.000039409 -0.000039557 34 8 -0.000000380 0.000001484 0.000001413 35 8 -0.000019132 0.000008285 0.000001602 36 1 0.000011125 -0.000009379 0.000010012 37 8 -0.000012486 0.000003776 0.000008390 38 1 0.000001998 -0.000000566 0.000003492 39 6 -0.000000350 0.000013724 0.000005665 40 8 0.000000171 -0.000015859 0.000004229 41 8 -0.000004133 -0.000010239 -0.000000826 42 6 0.000006791 -0.000007263 0.000006952 43 6 0.000008332 -0.000046067 -0.000040639 44 6 -0.000000842 -0.000000374 0.000026612 45 6 0.000010667 0.000007250 -0.000016095 46 6 0.000001498 0.000014175 0.000009469 47 1 -0.000004583 0.000003208 0.000000363 48 1 -0.000000057 -0.000003767 -0.000005101 49 1 -0.000001766 -0.000001423 0.000005846 50 1 -0.000001122 -0.000006061 -0.000000739 51 1 -0.000000730 0.000011772 0.000007916 52 8 -0.000013880 0.000003804 0.000005067 53 8 -0.000013729 0.000047809 0.000023455 54 8 -0.000003826 -0.000006422 -0.000012376 55 1 0.000001637 0.000002037 -0.000005421 56 8 -0.000005675 -0.000007808 0.000001099 57 1 0.000000925 -0.000000042 0.000006125 58 6 0.000027578 -0.000021001 0.000003638 59 8 -0.000000501 0.000025973 -0.000001570 60 8 -0.000019564 0.000014823 -0.000016224 61 6 0.000023789 -0.000000663 0.000014040 62 1 -0.000002581 0.000003783 -0.000002614 63 1 -0.000001417 -0.000001761 -0.000005846 64 1 -0.000010255 -0.000001297 -0.000001902 65 6 -0.000018236 0.000055013 0.000008024 66 6 -0.000020870 0.000012090 0.000001941 67 6 0.000007761 0.000018962 -0.000003216 68 6 -0.000001437 -0.000010677 -0.000000826 69 6 0.000028616 -0.000020018 0.000000781 70 1 0.000006926 -0.000012380 -0.000005701 71 1 -0.000003096 -0.000006150 0.000000544 72 1 -0.000002134 0.000004524 0.000001781 73 1 0.000000969 0.000005864 -0.000008044 74 1 0.000003709 -0.000003459 -0.000003763 75 8 0.000006079 -0.000047341 -0.000004868 76 8 0.000013075 -0.000003827 -0.000000987 77 1 0.000002143 0.000005616 -0.000001130 78 8 0.000003520 0.000004329 -0.000012387 79 1 0.000001987 -0.000000113 -0.000001321 80 8 -0.000005011 0.000009535 -0.000008995 81 1 0.000004888 0.000002059 0.000003724 82 6 -0.000010494 -0.000021165 -0.000016243 83 8 0.000012722 -0.000003538 0.000009077 84 8 -0.000008831 0.000003986 0.000010828 85 6 -0.000002277 0.000000767 -0.000006131 86 1 -0.000001373 -0.000005614 -0.000001801 87 1 -0.000000093 -0.000002487 0.000000667 88 1 -0.000000591 -0.000003351 0.000001189 89 6 0.000003250 0.000005307 -0.000004279 90 1 -0.000001831 -0.000003993 -0.000001469 91 1 -0.000001926 -0.000005201 -0.000001414 92 1 -0.000002061 -0.000004912 -0.000001783 93 19 -0.000005364 -0.000010195 0.000007921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055013 RMS 0.000012450 Leave Link 716 at Thu Oct 23 11:54:05 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038012 RMS 0.000005872 Search for a local minimum. Step number 62 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58721D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.61D-07 DEPred=-1.83D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.24D-02 DXMaxT set to 2.57D+00 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 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 0 ITU= 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00041 0.00093 0.00109 0.00186 0.00320 Eigenvalues --- 0.00355 0.00376 0.00444 0.00521 0.00590 Eigenvalues --- 0.00621 0.00721 0.00746 0.00855 0.00936 Eigenvalues --- 0.01131 0.01207 0.01257 0.01309 0.01347 Eigenvalues --- 0.01373 0.01446 0.01475 0.01516 0.01568 Eigenvalues --- 0.01586 0.01598 0.01621 0.01661 0.01697 Eigenvalues --- 0.01715 0.01803 0.01911 0.02006 0.02117 Eigenvalues --- 0.02221 0.02275 0.02316 0.02501 0.02612 Eigenvalues --- 0.02708 0.02782 0.02978 0.03015 0.03149 Eigenvalues --- 0.03462 0.03521 0.03641 0.03762 0.03975 Eigenvalues --- 0.04050 0.04150 0.04335 0.04420 0.04472 Eigenvalues --- 0.04502 0.04628 0.04693 0.04715 0.04765 Eigenvalues --- 0.04834 0.04878 0.04939 0.04953 0.05031 Eigenvalues --- 0.05090 0.05167 0.05181 0.05335 0.05408 Eigenvalues --- 0.05519 0.05550 0.05584 0.05689 0.05701 Eigenvalues --- 0.05819 0.05941 0.06075 0.06146 0.06235 Eigenvalues --- 0.06349 0.06500 0.06537 0.06612 0.06770 Eigenvalues --- 0.06833 0.07016 0.07038 0.07093 0.07117 Eigenvalues --- 0.07131 0.07205 0.07317 0.07452 0.07504 Eigenvalues --- 0.07630 0.07686 0.07734 0.07935 0.08015 Eigenvalues --- 0.08172 0.08224 0.08497 0.08804 0.08841 Eigenvalues --- 0.09192 0.09629 0.10006 0.10320 0.10360 Eigenvalues --- 0.10378 0.10510 0.10789 0.10800 0.10951 Eigenvalues --- 0.11165 0.11250 0.11597 0.12160 0.12658 Eigenvalues --- 0.12816 0.13234 0.13515 0.14006 0.14573 Eigenvalues --- 0.14810 0.15146 0.15337 0.15497 0.15868 Eigenvalues --- 0.15926 0.15982 0.15989 0.16001 0.16002 Eigenvalues --- 0.16011 0.16014 0.16030 0.16035 0.16065 Eigenvalues --- 0.16075 0.16115 0.16129 0.16337 0.16460 Eigenvalues --- 0.16846 0.17079 0.17136 0.17539 0.17585 Eigenvalues --- 0.18165 0.18294 0.18504 0.18858 0.19376 Eigenvalues --- 0.19733 0.20023 0.20476 0.20572 0.20899 Eigenvalues --- 0.21145 0.22043 0.22361 0.23211 0.23952 Eigenvalues --- 0.24627 0.24951 0.25010 0.25043 0.25124 Eigenvalues --- 0.25255 0.25517 0.25888 0.26023 0.26205 Eigenvalues --- 0.26493 0.26500 0.26678 0.26851 0.26899 Eigenvalues --- 0.27207 0.27361 0.27683 0.28089 0.28723 Eigenvalues --- 0.29051 0.29284 0.29696 0.29896 0.30537 Eigenvalues --- 0.31198 0.31407 0.31458 0.31487 0.31543 Eigenvalues --- 0.31575 0.31639 0.31648 0.31762 0.31795 Eigenvalues --- 0.31820 0.31862 0.31929 0.31968 0.31975 Eigenvalues --- 0.31989 0.32033 0.32107 0.32164 0.32888 Eigenvalues --- 0.33712 0.33770 0.34018 0.34144 0.34169 Eigenvalues --- 0.34196 0.34219 0.34226 0.34235 0.34269 Eigenvalues --- 0.34312 0.34382 0.34462 0.34536 0.35145 Eigenvalues --- 0.35834 0.37512 0.38082 0.39815 0.40007 Eigenvalues --- 0.40257 0.40557 0.41045 0.41364 0.41823 Eigenvalues --- 0.42560 0.42728 0.42955 0.43188 0.43340 Eigenvalues --- 0.43794 0.44162 0.44600 0.44725 0.45205 Eigenvalues --- 0.45286 0.45579 0.45697 0.46252 0.46639 Eigenvalues --- 0.49140 0.49237 0.51659 0.53564 0.53872 Eigenvalues --- 0.54438 0.54922 0.56133 0.56348 0.56927 Eigenvalues --- 0.57334 0.57638 0.57826 0.57941 0.58097 Eigenvalues --- 0.58173 0.68546 0.82080 0.89875 0.95109 Eigenvalues --- 0.96710 0.98139 1.01183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.18276553D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.30D-07 SmlDif= 1.00D-05 RMS Error= 0.2021993689D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45871 -0.15779 -0.59674 0.19121 0.10460 Iteration 1 RMS(Cart)= 0.00154063 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 -0.00001 -0.00001 0.00000 0.00000 2.53664 R2 2.58882 0.00001 -0.00003 0.00001 -0.00002 2.58880 R3 2.85260 0.00000 0.00004 -0.00001 0.00003 2.85263 R4 2.89715 -0.00001 -0.00001 -0.00002 -0.00003 2.89712 R5 2.06638 0.00000 0.00001 0.00000 0.00001 2.06639 R6 2.69883 -0.00001 -0.00001 0.00000 -0.00001 2.69882 R7 2.65943 -0.00001 -0.00003 -0.00001 -0.00004 2.65939 R8 2.89790 0.00000 0.00002 0.00000 0.00002 2.89792 R9 2.07327 0.00000 0.00001 0.00000 0.00001 2.07328 R10 2.69550 0.00001 -0.00003 0.00001 -0.00002 2.69548 R11 2.84765 0.00000 0.00003 -0.00001 0.00002 2.84767 R12 2.07798 0.00000 0.00001 0.00000 0.00001 2.07799 R13 2.70298 -0.00001 -0.00005 0.00000 -0.00005 2.70293 R14 2.04867 0.00000 0.00000 -0.00001 -0.00001 2.04866 R15 5.87578 -0.00001 0.00066 -0.00057 0.00009 5.87586 R16 2.69725 0.00000 -0.00004 -0.00001 -0.00005 2.69720 R17 5.29665 0.00001 0.00072 -0.00007 0.00065 5.29730 R18 1.83865 -0.00001 0.00000 0.00000 0.00000 1.83865 R19 1.83365 -0.00001 -0.00001 0.00000 -0.00001 1.83364 R20 2.55020 0.00001 0.00000 -0.00001 -0.00001 2.55019 R21 2.28136 -0.00001 -0.00001 0.00000 -0.00001 2.28135 R22 2.71606 0.00001 0.00006 -0.00001 0.00005 2.71611 R23 10.45481 -0.00002 0.00096 -0.00054 0.00042 10.45523 R24 2.06698 0.00000 -0.00001 0.00000 -0.00001 2.06698 R25 2.06349 0.00000 -0.00001 -0.00001 -0.00001 2.06348 R26 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R27 9.14029 0.00001 0.00195 0.00072 0.00268 9.14296 R28 2.91496 -0.00001 0.00002 -0.00002 0.00000 2.91496 R29 2.06627 0.00000 0.00001 0.00000 0.00001 2.06628 R30 2.69831 -0.00001 -0.00005 0.00000 -0.00004 2.69826 R31 2.88408 0.00000 0.00000 0.00000 -0.00001 2.88408 R32 2.89675 -0.00001 0.00004 -0.00002 0.00002 2.89677 R33 2.07310 -0.00001 0.00000 -0.00002 -0.00002 2.07308 R34 2.69798 0.00003 -0.00001 0.00005 0.00003 2.69801 R35 2.67373 0.00001 -0.00004 0.00002 -0.00002 2.67372 R36 2.94065 0.00001 0.00003 0.00001 0.00004 2.94069 R37 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 R38 2.66858 -0.00001 -0.00001 0.00000 -0.00001 2.66857 R39 2.92231 -0.00001 0.00001 -0.00003 -0.00002 2.92229 R40 2.07746 0.00000 0.00001 0.00000 0.00000 2.07746 R41 2.67114 0.00001 -0.00003 0.00002 -0.00001 2.67113 R42 2.07150 0.00000 0.00000 0.00000 0.00001 2.07150 R43 5.46980 -0.00001 -0.00005 0.00014 0.00009 5.46989 R44 2.71272 0.00001 -0.00014 0.00004 -0.00010 2.71262 R45 1.85919 0.00001 0.00001 0.00001 0.00001 1.85920 R46 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R47 2.50575 0.00000 -0.00001 0.00000 -0.00002 2.50574 R48 2.31132 -0.00001 0.00002 -0.00001 0.00001 2.31133 R49 2.73988 0.00001 0.00003 0.00000 0.00004 2.73991 R50 2.91377 0.00000 0.00004 -0.00003 0.00001 2.91378 R51 2.06845 0.00000 0.00000 -0.00001 -0.00001 2.06844 R52 2.70433 0.00000 -0.00001 -0.00002 -0.00003 2.70431 R53 2.90558 -0.00001 -0.00003 -0.00002 -0.00005 2.90552 R54 2.93687 0.00000 0.00006 0.00000 0.00006 2.93693 R55 2.06732 -0.00001 0.00000 -0.00001 -0.00001 2.06731 R56 2.73187 0.00001 0.00006 0.00001 0.00007 2.73194 R57 2.63311 0.00002 -0.00010 0.00003 -0.00007 2.63304 R58 2.89728 0.00000 -0.00001 0.00002 0.00001 2.89729 R59 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 R60 2.66349 0.00001 0.00001 0.00002 0.00003 2.66352 R61 2.94692 0.00001 0.00005 0.00003 0.00008 2.94701 R62 2.06449 0.00000 0.00001 -0.00001 0.00000 2.06449 R63 2.70269 0.00001 -0.00002 0.00000 -0.00002 2.70268 R64 2.05135 0.00000 0.00001 -0.00001 0.00001 2.05136 R65 2.71067 0.00002 0.00000 0.00004 0.00004 2.71071 R66 1.85321 0.00000 -0.00001 0.00000 -0.00001 1.85321 R67 1.83705 0.00000 0.00000 0.00000 0.00000 1.83705 R68 2.50158 0.00000 0.00002 0.00001 0.00003 2.50161 R69 2.31586 0.00003 -0.00003 0.00001 -0.00002 2.31584 R70 2.73861 0.00001 -0.00002 0.00003 0.00001 2.73862 R71 2.05981 0.00000 0.00000 0.00000 0.00000 2.05982 R72 2.05616 0.00001 -0.00001 0.00000 -0.00001 2.05615 R73 2.06164 -0.00001 0.00002 -0.00002 0.00000 2.06164 R74 2.90851 -0.00002 0.00007 -0.00001 0.00006 2.90857 R75 2.06968 0.00001 0.00002 0.00001 0.00002 2.06971 R76 2.69387 -0.00004 -0.00015 -0.00005 -0.00020 2.69367 R77 2.89235 0.00000 0.00000 0.00001 0.00002 2.89237 R78 2.90731 -0.00001 0.00003 -0.00001 0.00001 2.90732 R79 2.06891 0.00000 0.00000 -0.00001 -0.00001 2.06890 R80 2.68025 0.00001 0.00001 0.00001 0.00002 2.68027 R81 2.67063 0.00001 -0.00003 0.00002 -0.00001 2.67062 R82 2.91606 0.00001 -0.00003 0.00002 -0.00001 2.91605 R83 2.06901 0.00000 0.00000 0.00000 0.00000 2.06900 R84 2.66378 -0.00001 0.00003 -0.00001 0.00002 2.66380 R85 2.91119 0.00000 0.00000 -0.00001 -0.00002 2.91118 R86 2.07012 0.00000 0.00001 0.00000 0.00000 2.07012 R87 2.67221 0.00000 -0.00002 -0.00001 -0.00002 2.67219 R88 2.07650 -0.00001 0.00000 -0.00001 -0.00001 2.07649 R89 1.83409 0.00000 -0.00001 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 -0.00001 0.00000 0.00000 0.00000 1.84076 R92 2.52836 0.00001 -0.00003 0.00002 -0.00001 2.52835 R93 2.29662 0.00000 0.00002 -0.00001 0.00001 2.29663 R94 2.73013 0.00000 0.00001 0.00000 0.00001 2.73014 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06371 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06256 0.00000 -0.00001 0.00000 -0.00001 2.06255 A1 2.15180 0.00000 -0.00003 -0.00004 -0.00007 2.15173 A2 2.20860 0.00001 0.00014 0.00006 0.00020 2.20880 A3 1.92022 0.00000 -0.00009 -0.00003 -0.00012 1.92010 A4 1.95369 -0.00001 -0.00001 -0.00003 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-1.13060 0.00000 -0.00003 -0.00001 -0.00003 -1.13063 D292 0.92129 0.00000 -0.00002 -0.00003 -0.00005 0.92124 D293 3.04631 0.00000 -0.00006 0.00001 -0.00005 3.04626 D294 3.07632 0.00000 0.00001 -0.00002 -0.00002 3.07630 D295 -1.15498 0.00000 0.00001 -0.00005 -0.00004 -1.15502 D296 0.97004 0.00000 -0.00002 -0.00001 -0.00003 0.97000 D297 1.05497 0.00000 0.00000 -0.00004 -0.00004 1.05494 D298 3.10686 -0.00001 0.00001 -0.00006 -0.00006 3.10680 D299 -1.05131 -0.00001 -0.00003 -0.00003 -0.00006 -1.05136 D300 1.14723 0.00000 0.00020 -0.00002 0.00018 1.14741 D301 -1.00347 0.00000 0.00021 0.00002 0.00023 -1.00324 D302 -3.05326 0.00000 0.00022 -0.00001 0.00021 -3.05304 D303 3.12996 0.00000 -0.00001 -0.00008 -0.00010 3.12986 D304 0.00611 0.00000 -0.00006 -0.00001 -0.00007 0.00604 D305 1.04456 0.00000 0.00007 0.00022 0.00029 1.04486 D306 3.13236 0.00000 0.00006 0.00021 0.00027 3.13264 D307 -1.06283 0.00000 0.00007 0.00022 0.00029 -1.06254 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011227 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-1.197798D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:54:05 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.157394 0.836069 1.511705 2 6 0 -5.305165 -0.124264 -0.485115 3 6 0 -6.014141 0.991322 -1.261763 4 6 0 -7.388618 1.219835 -0.621251 5 6 0 -7.266344 1.252570 0.880348 6 1 0 -6.181415 0.670586 -2.297545 7 1 0 -7.777799 2.183848 -0.979560 8 1 0 -8.100487 1.628897 1.461607 9 1 0 -5.880675 -1.054042 -0.488939 10 8 0 -5.079435 0.296524 0.860847 11 8 0 -3.987592 -0.314156 -0.941632 12 8 0 -5.252036 2.195823 -1.207467 13 1 0 -4.631365 2.191177 -1.956745 14 8 0 -8.196916 0.139257 -1.095428 15 1 0 -9.014927 0.108469 -0.574440 16 6 0 -5.937378 0.786844 3.004321 17 8 0 -6.578272 1.670697 3.797551 18 8 0 -5.241897 -0.072172 3.489941 19 6 0 -6.922910 3.009884 3.405566 20 1 0 -8.002224 3.086298 3.245456 21 1 0 -6.640342 3.651701 4.242568 22 1 0 -6.393844 3.321672 2.501954 23 6 0 -2.383672 -0.656920 -2.591830 24 6 0 -1.408257 -1.353927 -0.480369 25 6 0 -1.883485 -2.736482 -0.941345 26 6 0 -3.348259 -2.650650 -1.459678 27 6 0 -3.679637 -1.235365 -1.987442 28 1 0 -1.944155 -1.370357 -3.294264 29 1 0 -1.871694 -3.394334 -0.058552 30 1 0 -3.409897 -3.343716 -2.310807 31 1 0 -4.489128 -1.282155 -2.725123 32 1 0 -2.041064 -1.036144 0.357508 33 8 0 -1.484752 -0.376691 -1.518426 34 8 0 -0.091017 -1.396758 0.034320 35 8 0 -1.074722 -3.241633 -1.982920 36 1 0 -0.175139 -3.407647 -1.620786 37 8 0 -4.309575 -2.944015 -0.465797 38 1 0 -4.273560 -3.892128 -0.263844 39 6 0 -2.663283 0.663709 -3.303875 40 8 0 -2.803904 0.471113 -4.608234 41 8 0 -2.796527 1.743953 -2.745930 42 6 0 1.813746 -0.032306 0.396663 43 6 0 3.765180 -1.406607 0.278709 44 6 0 3.362027 -1.578492 -1.212374 45 6 0 1.870025 -1.901945 -1.353612 46 6 0 1.006213 -0.797469 -0.670996 47 1 0 2.424620 0.729461 -0.097937 48 1 0 3.945028 -2.418743 -1.616457 49 1 0 1.638700 -1.935727 -2.420787 50 1 0 0.644698 -0.090419 -1.411111 51 1 0 4.053339 -2.359554 0.732180 52 8 0 2.660873 -0.951592 1.093237 53 8 0 4.808564 -0.483971 0.317434 54 8 0 3.573995 -0.397774 -1.952363 55 1 0 4.527380 -0.177709 -1.886411 56 8 0 1.562813 -3.204744 -0.849831 57 1 0 1.359683 -3.111948 0.096296 58 6 0 0.797147 0.725727 1.266108 59 8 0 0.601494 0.560808 2.564936 60 8 0 0.096921 1.542938 0.679872 61 6 0 1.221503 -0.418899 3.434411 62 1 0 0.575682 -0.443278 4.312159 63 1 0 1.258318 -1.397665 2.960539 64 1 0 2.219279 -0.087021 3.725139 65 6 0 7.164583 -0.094232 0.369987 66 6 0 6.901642 1.968481 1.528446 67 6 0 5.716564 1.446331 2.359048 68 6 0 5.798624 -0.087870 2.502827 69 6 0 5.976195 -0.729613 1.113633 70 1 0 8.083287 -0.340321 0.913105 71 1 0 4.799340 1.694489 1.815120 72 1 0 6.667983 -0.341241 3.119314 73 1 0 6.132423 -1.811736 1.223315 74 1 0 6.758805 3.024986 1.279427 75 8 0 7.006168 1.318969 0.271904 76 8 0 8.050944 1.782388 2.329509 77 1 0 8.786279 2.283413 1.941914 78 8 0 5.638224 2.117792 3.595994 79 1 0 6.521931 2.062141 3.998656 80 8 0 4.677752 -0.644698 3.160978 81 1 0 3.904911 -0.500052 2.585966 82 6 0 7.290629 -0.613162 -1.064409 83 8 0 8.397074 -1.353461 -1.197974 84 8 0 6.499204 -0.410334 -1.964142 85 6 0 8.628289 -1.919115 -2.507100 86 1 0 8.711063 -1.123036 -3.250077 87 1 0 9.563960 -2.469882 -2.421290 88 1 0 7.807987 -2.586664 -2.781432 89 6 0 -3.130735 1.629658 -5.416421 90 1 0 -3.149211 1.264454 -6.441492 91 1 0 -4.107961 2.024389 -5.128825 92 1 0 -2.367295 2.399030 -5.287963 93 19 0 -2.484342 1.820460 0.078982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943843 0.0243933 0.0219462 Leave Link 202 at Thu Oct 23 11:54:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2786589881 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:54:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:54:08 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:54:09 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000255 0.000210 -0.000185 Rot= 1.000000 0.000010 -0.000005 -0.000004 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 11:54:11 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07541534502 DIIS: error= 5.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07541534502 IErMin= 1 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-06 BMatP= 4.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=3.43D-04 OVMax= 3.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.05D-06 CP: 1.00D+00 E= -3496.07542465244 Delta-E= -0.000009307414 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542465244 IErMin= 2 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 4.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-01 0.107D+01 Coeff: -0.661D-01 0.107D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=6.22D-05 DE=-9.31D-06 OVMax= 7.85D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542469159 Delta-E= -0.000000039156 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542469159 IErMin= 2 ErrMin= 8.56D-06 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.627D+00 0.420D+00 Coeff: -0.478D-01 0.627D+00 0.420D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=5.96D-05 DE=-3.92D-08 OVMax= 6.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.09D+00 5.05D-01 E= -3496.07542476895 Delta-E= -0.000000077353 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542476895 IErMin= 4 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.201D+00 0.257D+00 0.559D+00 Coeff: -0.168D-01 0.201D+00 0.257D+00 0.559D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.16D-05 DE=-7.74D-08 OVMax= 2.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.02D-08 CP: 1.00D+00 1.10D+00 5.62D-01 6.66D-01 E= -3496.07542477684 Delta-E= -0.000000007891 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542477684 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.621D-01 0.119D+00 0.354D+00 0.471D+00 Coeff: -0.567D-02 0.621D-01 0.119D+00 0.354D+00 0.471D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=7.02D-06 DE=-7.89D-09 OVMax= 8.26D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.10D+00 5.74D-01 7.29D-01 6.34D-01 E= -3496.07542477764 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542477764 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03-0.158D-02 0.197D-01 0.932D-01 0.236D+00 0.653D+00 Coeff: -0.170D-03-0.158D-02 0.197D-01 0.932D-01 0.236D+00 0.653D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.38D-06 DE=-8.06D-10 OVMax= 3.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.99D-09 CP: 1.00D+00 1.10D+00 5.81D-01 7.43D-01 6.86D-01 CP: 6.80D-01 E= -3496.07542477751 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.07542477764 IErMin= 7 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.701D-02 0.680D-03 0.234D-01 0.958D-01 0.385D+00 Coeff-Com: 0.501D+00 Coeff: 0.424D-03-0.701D-02 0.680D-03 0.234D-01 0.958D-01 0.385D+00 Coeff: 0.501D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=8.15D-07 DE= 1.33D-10 OVMax= 2.06D-06 SCF Done: E(RB3LYP) = -3496.07542478 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0075 KE= 3.470082381708D+03 PE=-2.577092226163D+04 EE= 1.000548579616D+04 Leave Link 502 at Thu Oct 23 11:56:56 2014, MaxMem= 1048576000 cpu: 1318.8 (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 11:56:57 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 11:56:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 11:58:10 2014, MaxMem= 1048576000 cpu: 578.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89177468D+00 5.98050690D-01-2.29107564D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004274 0.000007853 0.000023737 2 6 0.000002302 0.000007953 0.000015699 3 6 -0.000002436 -0.000019414 -0.000003719 4 6 -0.000001483 0.000003308 0.000003014 5 6 0.000003389 -0.000000033 0.000001726 6 1 -0.000001887 -0.000000759 0.000000155 7 1 0.000002226 -0.000001013 0.000000196 8 1 -0.000001086 0.000001999 -0.000000925 9 1 -0.000005661 0.000003063 -0.000002256 10 8 0.000017816 -0.000000838 -0.000030050 11 8 -0.000009008 -0.000010340 0.000001146 12 8 0.000005581 0.000011340 -0.000007546 13 1 0.000001993 -0.000001035 0.000010637 14 8 -0.000003324 -0.000000220 0.000007829 15 1 0.000000946 0.000000001 -0.000000620 16 6 0.000002270 0.000005092 -0.000010796 17 8 0.000008090 0.000012006 -0.000012053 18 8 0.000002617 0.000006622 0.000001201 19 6 -0.000013752 -0.000004440 0.000007080 20 1 0.000002524 0.000002419 -0.000003187 21 1 -0.000000883 0.000003974 -0.000001685 22 1 0.000010182 0.000008887 0.000001926 23 6 -0.000011474 -0.000021121 0.000013924 24 6 -0.000012918 -0.000047631 0.000022085 25 6 0.000014999 0.000005695 -0.000006412 26 6 0.000004816 0.000001776 -0.000011934 27 6 0.000016257 0.000005180 -0.000003896 28 1 0.000000757 -0.000002160 -0.000000672 29 1 -0.000001401 0.000002287 0.000006012 30 1 -0.000000825 -0.000002382 0.000006346 31 1 -0.000001114 -0.000002653 0.000001422 32 1 0.000006016 0.000005763 -0.000004236 33 8 -0.000000678 0.000039520 -0.000018655 34 8 -0.000017215 -0.000012910 0.000021822 35 8 -0.000017426 0.000006500 0.000001377 36 1 0.000006013 -0.000004474 0.000008080 37 8 -0.000011362 -0.000000804 0.000011303 38 1 0.000001943 -0.000001470 0.000003613 39 6 -0.000012507 0.000019126 0.000010353 40 8 0.000000874 -0.000007839 -0.000003459 41 8 -0.000001153 -0.000014291 -0.000008306 42 6 -0.000006310 -0.000016374 -0.000008297 43 6 -0.000022147 -0.000054155 -0.000037313 44 6 0.000012180 0.000006420 0.000023009 45 6 -0.000004039 0.000015256 -0.000014396 46 6 0.000036876 0.000022804 -0.000008869 47 1 0.000000410 0.000005076 0.000001099 48 1 -0.000001124 -0.000003553 -0.000002384 49 1 -0.000000940 -0.000001717 0.000005350 50 1 -0.000005214 -0.000005946 -0.000000738 51 1 -0.000000457 0.000006467 0.000003870 52 8 0.000005979 0.000015074 -0.000001346 53 8 -0.000006215 0.000050511 0.000022558 54 8 -0.000008502 -0.000004768 -0.000001171 55 1 0.000002783 -0.000006552 0.000000388 56 8 -0.000002311 -0.000012108 0.000006471 57 1 0.000000855 -0.000001261 0.000005296 58 6 0.000034402 -0.000022905 0.000025248 59 8 -0.000011002 0.000020728 -0.000014104 60 8 -0.000018470 0.000019515 -0.000020479 61 6 0.000028745 -0.000003017 0.000014606 62 1 -0.000000764 0.000004905 -0.000000652 63 1 -0.000005077 -0.000000488 -0.000004148 64 1 -0.000009118 -0.000000729 -0.000002117 65 6 -0.000013756 -0.000007452 0.000012477 66 6 -0.000021179 0.000007299 0.000001938 67 6 0.000009007 0.000025163 0.000001843 68 6 0.000004581 -0.000009475 -0.000004546 69 6 0.000035331 -0.000009021 -0.000008469 70 1 0.000004774 -0.000003925 -0.000004586 71 1 -0.000002664 -0.000005509 0.000000243 72 1 -0.000002850 0.000004836 0.000001153 73 1 -0.000003734 0.000003935 -0.000001032 74 1 0.000004380 -0.000001937 -0.000004452 75 8 -0.000003058 -0.000009356 -0.000012375 76 8 0.000013386 -0.000002323 0.000004422 77 1 0.000002670 0.000003222 -0.000004185 78 8 0.000002581 -0.000001822 -0.000014635 79 1 0.000001087 0.000001918 -0.000002713 80 8 -0.000009847 0.000005962 -0.000004963 81 1 0.000004736 0.000002949 0.000001184 82 6 -0.000015747 0.000004858 -0.000021352 83 8 0.000013180 -0.000009194 0.000008399 84 8 -0.000002204 -0.000001628 0.000013116 85 6 -0.000001456 0.000002180 -0.000003954 86 1 -0.000001703 -0.000005472 -0.000001878 87 1 -0.000000157 -0.000002718 0.000000166 88 1 -0.000000690 -0.000003855 0.000000944 89 6 0.000004699 -0.000004022 -0.000000411 90 1 -0.000002331 -0.000003459 -0.000001675 91 1 -0.000001978 -0.000003839 -0.000001012 92 1 -0.000002034 -0.000003785 -0.000002638 93 19 -0.000015307 -0.000011249 0.000006837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054155 RMS 0.000011571 Leave Link 716 at Thu Oct 23 11:58:10 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 0.000036206 RMS 0.000005206 Search for a local minimum. Step number 63 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52062D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -1.77D-07 DEPred=-1.20D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 9.15D-03 DXMaxT set to 2.57D+00 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 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 -1 ITU= 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00042 0.00088 0.00105 0.00166 0.00332 Eigenvalues --- 0.00346 0.00371 0.00446 0.00494 0.00551 Eigenvalues --- 0.00625 0.00711 0.00753 0.00828 0.00937 Eigenvalues --- 0.01125 0.01217 0.01259 0.01318 0.01349 Eigenvalues --- 0.01366 0.01412 0.01483 0.01510 0.01564 Eigenvalues --- 0.01587 0.01599 0.01617 0.01661 0.01698 Eigenvalues --- 0.01719 0.01798 0.01878 0.01997 0.02122 Eigenvalues --- 0.02163 0.02253 0.02301 0.02515 0.02619 Eigenvalues --- 0.02704 0.02807 0.02950 0.03044 0.03164 Eigenvalues --- 0.03440 0.03531 0.03655 0.03760 0.03983 Eigenvalues --- 0.04064 0.04153 0.04295 0.04418 0.04469 Eigenvalues --- 0.04537 0.04628 0.04699 0.04717 0.04764 Eigenvalues --- 0.04835 0.04876 0.04948 0.04952 0.05041 Eigenvalues --- 0.05083 0.05178 0.05209 0.05329 0.05407 Eigenvalues --- 0.05501 0.05559 0.05589 0.05687 0.05704 Eigenvalues --- 0.05819 0.05940 0.06071 0.06138 0.06235 Eigenvalues --- 0.06335 0.06518 0.06543 0.06611 0.06777 Eigenvalues --- 0.06826 0.07012 0.07038 0.07095 0.07124 Eigenvalues --- 0.07131 0.07207 0.07341 0.07445 0.07504 Eigenvalues --- 0.07555 0.07673 0.07769 0.07942 0.08006 Eigenvalues --- 0.08153 0.08193 0.08489 0.08775 0.08815 Eigenvalues --- 0.09200 0.09606 0.10023 0.10312 0.10359 Eigenvalues --- 0.10373 0.10533 0.10788 0.10800 0.10961 Eigenvalues --- 0.11173 0.11234 0.11595 0.12161 0.12651 Eigenvalues --- 0.12777 0.13268 0.13527 0.14004 0.14592 Eigenvalues --- 0.14856 0.15135 0.15341 0.15556 0.15876 Eigenvalues --- 0.15921 0.15984 0.15996 0.16002 0.16005 Eigenvalues --- 0.16010 0.16019 0.16027 0.16043 0.16069 Eigenvalues --- 0.16089 0.16119 0.16137 0.16312 0.16459 Eigenvalues --- 0.16885 0.17053 0.17149 0.17533 0.17597 Eigenvalues --- 0.18201 0.18318 0.18675 0.18869 0.19398 Eigenvalues --- 0.19769 0.20006 0.20456 0.20570 0.20902 Eigenvalues --- 0.21151 0.22088 0.22318 0.23285 0.24092 Eigenvalues --- 0.24629 0.24970 0.25016 0.25025 0.25164 Eigenvalues --- 0.25256 0.25528 0.25891 0.26041 0.26214 Eigenvalues --- 0.26506 0.26543 0.26727 0.26839 0.26999 Eigenvalues --- 0.27208 0.27348 0.27671 0.28584 0.28651 Eigenvalues --- 0.29011 0.29307 0.29662 0.29917 0.30701 Eigenvalues --- 0.31183 0.31374 0.31451 0.31496 0.31553 Eigenvalues --- 0.31597 0.31639 0.31643 0.31756 0.31809 Eigenvalues --- 0.31842 0.31899 0.31934 0.31961 0.31974 Eigenvalues --- 0.32022 0.32036 0.32111 0.32142 0.32877 Eigenvalues --- 0.33668 0.33776 0.34014 0.34146 0.34171 Eigenvalues --- 0.34195 0.34220 0.34226 0.34235 0.34266 Eigenvalues --- 0.34349 0.34385 0.34400 0.34466 0.34881 Eigenvalues --- 0.35271 0.37568 0.38273 0.39832 0.40139 Eigenvalues --- 0.40280 0.40542 0.41047 0.41480 0.41816 Eigenvalues --- 0.42699 0.42851 0.42994 0.43284 0.43383 Eigenvalues --- 0.43737 0.44257 0.44599 0.44723 0.45145 Eigenvalues --- 0.45444 0.45598 0.45701 0.46185 0.47175 Eigenvalues --- 0.49167 0.49271 0.51723 0.53508 0.53880 Eigenvalues --- 0.54290 0.54934 0.55955 0.56384 0.56939 Eigenvalues --- 0.57370 0.57664 0.57788 0.57938 0.58098 Eigenvalues --- 0.58170 0.68431 0.82148 0.90062 0.95133 Eigenvalues --- 0.96757 0.97845 1.01159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.98134038D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.81D-07 SmlDif= 1.00D-05 RMS Error= 0.1686171529D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53533 -0.27214 -0.51703 0.17723 0.07661 Iteration 1 RMS(Cart)= 0.00112813 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 5.88D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 -0.00001 0.00000 -0.00001 2.53664 R2 2.58880 0.00001 -0.00001 0.00001 0.00000 2.58880 R3 2.85263 -0.00001 0.00000 -0.00001 -0.00001 2.85261 R4 2.89712 -0.00001 -0.00002 -0.00001 -0.00003 2.89709 R5 2.06639 0.00000 0.00001 0.00000 0.00001 2.06640 R6 2.69882 -0.00001 -0.00002 0.00000 -0.00002 2.69880 R7 2.65939 0.00000 -0.00003 0.00000 -0.00004 2.65935 R8 2.89792 0.00000 0.00002 0.00001 0.00003 2.89795 R9 2.07328 0.00000 0.00000 0.00000 0.00001 2.07329 R10 2.69548 0.00001 -0.00001 0.00001 0.00000 2.69548 R11 2.84767 0.00000 0.00002 -0.00001 0.00001 2.84768 R12 2.07799 0.00000 0.00000 0.00000 0.00001 2.07799 R13 2.70293 0.00000 -0.00004 0.00001 -0.00003 2.70289 R14 2.04866 0.00000 0.00000 0.00000 0.00000 2.04865 R15 5.87586 -0.00001 0.00002 -0.00043 -0.00041 5.87545 R16 2.69720 0.00000 -0.00003 0.00000 -0.00003 2.69717 R17 5.29730 0.00000 0.00053 -0.00012 0.00041 5.29771 R18 1.83865 -0.00001 0.00000 -0.00001 -0.00001 1.83864 R19 1.83364 0.00000 -0.00001 0.00000 -0.00001 1.83363 R20 2.55019 0.00000 0.00000 -0.00002 -0.00002 2.55017 R21 2.28135 0.00000 -0.00001 0.00001 0.00000 2.28135 R22 2.71611 -0.00001 0.00005 -0.00003 0.00002 2.71613 R23 10.45523 -0.00001 -0.00029 -0.00026 -0.00054 10.45469 R24 2.06698 0.00000 -0.00001 0.00000 -0.00001 2.06697 R25 2.06348 0.00000 -0.00001 0.00000 -0.00001 2.06347 R26 2.06460 0.00000 0.00000 0.00001 0.00001 2.06461 R27 9.14296 0.00000 0.00037 0.00116 0.00153 9.14449 R28 2.91496 -0.00001 -0.00001 -0.00002 -0.00003 2.91493 R29 2.06628 0.00000 0.00001 0.00000 0.00001 2.06628 R30 2.69826 0.00000 -0.00004 0.00003 0.00000 2.69826 R31 2.88408 0.00001 0.00000 0.00004 0.00004 2.88412 R32 2.89677 -0.00001 0.00000 0.00000 0.00000 2.89677 R33 2.07308 -0.00001 -0.00002 0.00000 -0.00002 2.07306 R34 2.69801 0.00003 0.00006 0.00003 0.00009 2.69810 R35 2.67372 0.00002 -0.00002 0.00002 0.00000 2.67372 R36 2.94069 0.00000 0.00002 0.00001 0.00003 2.94073 R37 2.08061 0.00000 0.00000 0.00000 0.00001 2.08062 R38 2.66857 -0.00001 -0.00002 -0.00001 -0.00003 2.66854 R39 2.92229 0.00000 -0.00001 -0.00001 -0.00002 2.92227 R40 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 R41 2.67113 0.00001 0.00000 0.00001 0.00001 2.67114 R42 2.07150 0.00000 0.00000 0.00001 0.00001 2.07151 R43 5.46989 -0.00001 -0.00002 -0.00005 -0.00008 5.46981 R44 2.71262 0.00004 -0.00007 0.00007 0.00000 2.71262 R45 1.85920 0.00001 0.00002 0.00000 0.00001 1.85921 R46 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R47 2.50574 0.00001 -0.00001 0.00001 0.00000 2.50574 R48 2.31133 -0.00001 0.00001 -0.00001 0.00000 2.31133 R49 2.73991 0.00000 0.00003 0.00000 0.00003 2.73994 R50 2.91378 0.00000 0.00002 -0.00005 -0.00002 2.91376 R51 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 R52 2.70431 -0.00001 -0.00003 -0.00001 -0.00004 2.70427 R53 2.90552 -0.00001 -0.00003 -0.00002 -0.00005 2.90547 R54 2.93693 -0.00002 0.00000 -0.00003 -0.00003 2.93690 R55 2.06731 0.00000 -0.00001 0.00000 -0.00001 2.06730 R56 2.73194 -0.00001 0.00004 -0.00002 0.00002 2.73196 R57 2.63304 0.00003 -0.00001 0.00003 0.00002 2.63306 R58 2.89729 0.00000 0.00000 0.00002 0.00002 2.89731 R59 2.07801 0.00000 0.00000 0.00000 0.00001 2.07801 R60 2.66352 -0.00001 0.00001 -0.00001 0.00000 2.66351 R61 2.94701 0.00000 0.00005 0.00000 0.00005 2.94706 R62 2.06449 0.00000 -0.00001 0.00000 -0.00001 2.06448 R63 2.70268 0.00001 0.00000 0.00001 0.00001 2.70269 R64 2.05136 0.00000 0.00000 0.00001 0.00001 2.05137 R65 2.71071 0.00001 0.00003 0.00002 0.00005 2.71076 R66 1.85321 0.00000 0.00000 0.00000 0.00000 1.85320 R67 1.83705 0.00000 0.00000 0.00000 0.00000 1.83706 R68 2.50161 -0.00001 0.00002 0.00000 0.00003 2.50164 R69 2.31584 0.00003 0.00000 0.00001 0.00001 2.31584 R70 2.73862 0.00002 0.00001 0.00003 0.00004 2.73866 R71 2.05982 0.00000 0.00000 0.00000 0.00001 2.05982 R72 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R73 2.06164 -0.00001 -0.00001 -0.00001 -0.00002 2.06162 R74 2.90857 -0.00002 0.00002 -0.00002 0.00000 2.90857 R75 2.06971 0.00000 0.00002 0.00000 0.00002 2.06973 R76 2.69367 0.00000 -0.00014 0.00002 -0.00012 2.69355 R77 2.89237 0.00000 0.00003 -0.00001 0.00003 2.89240 R78 2.90732 -0.00001 0.00000 -0.00002 -0.00002 2.90731 R79 2.06890 0.00000 -0.00001 0.00000 -0.00001 2.06889 R80 2.68027 0.00001 0.00001 0.00002 0.00003 2.68030 R81 2.67062 0.00002 0.00000 0.00001 0.00002 2.67064 R82 2.91605 0.00001 0.00001 0.00001 0.00002 2.91607 R83 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 R84 2.66380 -0.00001 0.00000 -0.00001 -0.00001 2.66379 R85 2.91118 0.00000 -0.00001 0.00002 0.00000 2.91118 R86 2.07012 0.00000 0.00000 0.00000 0.00000 2.07012 R87 2.67219 0.00000 -0.00001 0.00000 -0.00001 2.67218 R88 2.07649 0.00000 -0.00001 0.00000 -0.00001 2.07648 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84076 0.00000 -0.00001 0.00000 -0.00001 1.84075 R92 2.52835 0.00001 -0.00001 0.00001 0.00000 2.52836 R93 2.29663 -0.00001 0.00001 -0.00001 0.00000 2.29663 R94 2.73014 0.00000 0.00001 0.00000 0.00001 2.73014 R95 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06471 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15173 0.00000 -0.00003 -0.00002 -0.00005 2.15168 A2 2.20880 0.00000 0.00010 0.00004 0.00014 2.20894 A3 1.92010 0.00000 -0.00006 -0.00001 -0.00007 1.92003 A4 1.95365 0.00000 -0.00005 -0.00001 -0.00006 1.95359 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-1.13063 0.00000 -0.00009 -0.00009 -0.00018 -1.13081 D292 0.92124 0.00000 -0.00005 -0.00009 -0.00014 0.92110 D293 3.04626 0.00000 -0.00006 -0.00004 -0.00010 3.04616 D294 3.07630 0.00000 -0.00009 -0.00013 -0.00022 3.07608 D295 -1.15502 0.00000 -0.00005 -0.00013 -0.00018 -1.15520 D296 0.97000 0.00000 -0.00006 -0.00008 -0.00014 0.96986 D297 1.05494 0.00000 -0.00012 -0.00013 -0.00026 1.05468 D298 3.10680 -0.00001 -0.00009 -0.00014 -0.00022 3.10658 D299 -1.05136 0.00000 -0.00010 -0.00009 -0.00018 -1.05155 D300 1.14741 0.00000 0.00008 0.00005 0.00013 1.14754 D301 -1.00324 0.00000 0.00014 0.00006 0.00020 -1.00304 D302 -3.05304 0.00000 0.00009 0.00005 0.00014 -3.05290 D303 3.12986 0.00000 0.00002 0.00006 0.00007 3.12993 D304 0.00604 0.00000 -0.00004 0.00000 -0.00004 0.00600 D305 1.04486 0.00000 0.00002 0.00005 0.00007 1.04492 D306 3.13264 0.00000 0.00001 0.00005 0.00007 3.13270 D307 -1.06254 0.00000 0.00001 0.00005 0.00006 -1.06248 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005884 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-8.341826D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 11:58:10 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156894 0.835303 1.512170 2 6 0 -5.305121 -0.124565 -0.485073 3 6 0 -6.014548 0.990951 -1.261379 4 6 0 -7.388855 1.219153 -0.620353 5 6 0 -7.266145 1.251616 0.881221 6 1 0 -6.182138 0.670302 -2.297142 7 1 0 -7.778214 2.183216 -0.978345 8 1 0 -8.100255 1.627572 1.462764 9 1 0 -5.880522 -1.054417 -0.488811 10 8 0 -5.079018 0.296178 0.860828 11 8 0 -3.987647 -0.314215 -0.941911 12 8 0 -5.252675 2.195606 -1.207220 13 1 0 -4.632012 2.191009 -1.956499 14 8 0 -8.197228 0.138632 -1.094477 15 1 0 -9.014707 0.107170 -0.572705 16 6 0 -5.936114 0.786085 3.004665 17 8 0 -6.577288 1.669365 3.798291 18 8 0 -5.239649 -0.072362 3.489878 19 6 0 -6.923463 3.008280 3.406699 20 1 0 -8.002796 3.083473 3.246167 21 1 0 -6.642026 3.650026 4.244128 22 1 0 -6.394356 3.321161 2.503483 23 6 0 -2.383749 -0.656293 -2.592260 24 6 0 -1.408288 -1.353502 -0.480868 25 6 0 -1.883232 -2.736062 -0.942125 26 6 0 -3.347976 -2.650419 -1.460623 27 6 0 -3.679609 -1.235058 -1.987997 28 1 0 -1.944107 -1.369548 -3.294808 29 1 0 -1.871459 -3.394030 -0.059415 30 1 0 -3.409324 -3.343256 -2.311962 31 1 0 -4.489120 -1.281791 -2.725666 32 1 0 -2.041241 -1.035945 0.356969 33 8 0 -1.484851 -0.376100 -1.518830 34 8 0 -0.091104 -1.396061 0.033985 35 8 0 -1.074277 -3.240935 -1.983664 36 1 0 -0.174819 -3.407184 -1.621308 37 8 0 -4.309372 -2.944320 -0.466970 38 1 0 -4.273074 -3.892470 -0.265242 39 6 0 -2.663546 0.664402 -3.304155 40 8 0 -2.803516 0.472054 -4.608620 41 8 0 -2.797412 1.744481 -2.746043 42 6 0 1.813672 -0.031609 0.396091 43 6 0 3.764983 -1.406117 0.279035 44 6 0 3.362145 -1.578376 -1.212074 45 6 0 1.870132 -1.901690 -1.353625 46 6 0 1.006199 -0.797013 -0.671422 47 1 0 2.424753 0.729887 -0.098681 48 1 0 3.945119 -2.418814 -1.615814 49 1 0 1.639107 -1.935617 -2.420857 50 1 0 0.644747 -0.090191 -1.411793 51 1 0 4.052955 -2.358943 0.732867 52 8 0 2.660480 -0.950793 1.093147 53 8 0 4.808375 -0.483479 0.317909 54 8 0 3.574430 -0.397893 -1.952342 55 1 0 4.527879 -0.178115 -1.886384 56 8 0 1.562645 -3.204376 -0.849702 57 1 0 1.359307 -3.111414 0.096366 58 6 0 0.797170 0.726939 1.265152 59 8 0 0.601414 0.562510 2.564041 60 8 0 0.097225 1.544171 0.678602 61 6 0 1.220092 -0.418041 3.433545 62 1 0 0.573629 -0.442322 4.310826 63 1 0 1.256509 -1.396624 2.959262 64 1 0 2.217906 -0.087023 3.725087 65 6 0 7.164685 -0.094958 0.370416 66 6 0 6.902777 1.968477 1.527761 67 6 0 5.717272 1.447468 2.358453 68 6 0 5.798374 -0.086714 2.503092 69 6 0 5.975882 -0.729308 1.114280 70 1 0 8.083216 -0.341377 0.913699 71 1 0 4.800249 1.695831 1.814276 72 1 0 6.667394 -0.340278 3.119977 73 1 0 6.131542 -1.811450 1.224518 74 1 0 6.760607 3.024928 1.278153 75 8 0 7.007121 1.318220 0.271572 76 8 0 8.051867 1.782120 2.329080 77 1 0 8.787496 2.282699 1.941468 78 8 0 5.639168 2.119672 3.595003 79 1 0 6.522748 2.063583 3.997882 80 8 0 4.676948 -0.642471 3.161186 81 1 0 3.904413 -0.497766 2.585784 82 6 0 7.290531 -0.614760 -1.063696 83 8 0 8.396771 -1.355434 -1.196896 84 8 0 6.499164 -0.412140 -1.963530 85 6 0 8.627805 -1.921824 -2.505740 86 1 0 8.710856 -1.126149 -3.249119 87 1 0 9.563291 -2.472859 -2.419640 88 1 0 7.807281 -2.589235 -2.779740 89 6 0 -3.130291 1.630704 -5.416704 90 1 0 -3.147904 1.265793 -6.441895 91 1 0 -4.107896 2.024901 -5.129662 92 1 0 -2.367284 2.400375 -5.287488 93 19 0 -2.484567 1.820718 0.078883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943851 0.0243936 0.0219462 Leave Link 202 at Thu Oct 23 11:58:10 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2927060038 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 11:58:10 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 11:58:13 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 11:58:13 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000133 0.000153 -0.000099 Rot= 1.000000 0.000010 -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 Thu Oct 23 11:58:16 2014, MaxMem= 1048576000 cpu: 17.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07541906206 DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07541906206 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=2.96D-04 OVMax= 3.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 E= -3496.07542483414 Delta-E= -0.000005772075 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542483414 IErMin= 2 ErrMin= 6.52D-06 ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=4.83D-05 DE=-5.77D-06 OVMax= 6.31D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542486163 Delta-E= -0.000000027496 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542486163 IErMin= 2 ErrMin= 6.52D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.612D+00 0.434D+00 Coeff: -0.463D-01 0.612D+00 0.434D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=4.70D-05 DE=-2.75D-08 OVMax= 5.22D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.09D+00 5.17D-01 E= -3496.07542490408 Delta-E= -0.000000042446 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542490408 IErMin= 4 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.207D+00 0.272D+00 0.538D+00 Coeff: -0.172D-01 0.207D+00 0.272D+00 0.538D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.82D-05 DE=-4.24D-08 OVMax= 2.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 1.00D+00 1.09D+00 5.65D-01 6.27D-01 E= -3496.07542490936 Delta-E= -0.000000005286 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542490936 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.621D-01 0.124D+00 0.344D+00 0.476D+00 Coeff: -0.563D-02 0.621D-01 0.124D+00 0.344D+00 0.476D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=5.83D-06 DE=-5.29D-09 OVMax= 6.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.09D+00 5.79D-01 6.93D-01 6.30D-01 E= -3496.07542491016 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542491016 IErMin= 6 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.736D-04 0.229D-01 0.963D-01 0.233D+00 0.648D+00 Coeff: -0.296D-03 0.736D-04 0.229D-01 0.963D-01 0.233D+00 0.648D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=9.16D-07 DE=-7.99D-10 OVMax= 2.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 1.00D+00 1.09D+00 5.86D-01 7.06D-01 6.71D-01 CP: 6.83D-01 E= -3496.07542490971 Delta-E= 0.000000000447 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -3496.07542491016 IErMin= 7 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.597D-02 0.156D-02 0.232D-01 0.858D-01 0.351D+00 Coeff-Com: 0.544D+00 Coeff: 0.347D-03-0.597D-02 0.156D-02 0.232D-01 0.858D-01 0.351D+00 Coeff: 0.544D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=3.94D-07 DE= 4.47D-10 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -3496.07542491 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0075 KE= 3.470082446190D+03 PE=-2.577095100681D+04 EE= 1.000550042970D+04 Leave Link 502 at Thu Oct 23 12:01:01 2014, MaxMem= 1048576000 cpu: 1319.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:01:02 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:01:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:02:14 2014, MaxMem= 1048576000 cpu: 578.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89290766D+00 5.95895982D-01-2.28996804D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010206 0.000009411 0.000019688 2 6 -0.000005953 0.000001422 0.000012222 3 6 -0.000003399 -0.000009755 -0.000006112 4 6 0.000005306 0.000010616 0.000004642 5 6 -0.000002686 -0.000002628 -0.000001084 6 1 -0.000002022 -0.000000771 0.000002024 7 1 -0.000000866 -0.000001954 0.000002118 8 1 0.000001353 0.000001660 -0.000003415 9 1 -0.000001346 0.000001662 0.000000926 10 8 0.000014655 -0.000005156 -0.000021334 11 8 0.000004386 0.000002768 -0.000006281 12 8 -0.000001077 0.000007326 -0.000000262 13 1 0.000004931 -0.000001837 0.000004269 14 8 0.000000288 -0.000009463 0.000003030 15 1 -0.000004040 0.000002320 -0.000000164 16 6 -0.000010351 0.000022771 -0.000019662 17 8 0.000004433 0.000016733 0.000000820 18 8 0.000006061 -0.000000482 0.000002751 19 6 -0.000007120 -0.000011968 0.000010187 20 1 0.000001580 0.000005858 -0.000001544 21 1 -0.000001814 0.000005578 -0.000001307 22 1 0.000008445 0.000002931 -0.000000089 23 6 -0.000006425 -0.000015363 -0.000001389 24 6 -0.000004279 -0.000033415 0.000001287 25 6 0.000001908 0.000004884 0.000000023 26 6 0.000004133 0.000002320 -0.000007690 27 6 0.000007479 -0.000005598 -0.000001005 28 1 -0.000000874 -0.000000702 0.000000022 29 1 0.000000412 0.000001874 0.000004438 30 1 -0.000001372 -0.000001200 0.000005929 31 1 -0.000000672 -0.000001726 0.000003016 32 1 0.000003541 0.000003535 -0.000000239 33 8 -0.000002310 0.000031693 -0.000001704 34 8 -0.000023622 -0.000012173 0.000029176 35 8 -0.000006555 0.000000588 0.000002326 36 1 0.000002953 -0.000002790 0.000003377 37 8 -0.000007705 -0.000000420 0.000010085 38 1 0.000000480 -0.000001985 0.000004458 39 6 -0.000010930 0.000010707 0.000006370 40 8 0.000003396 -0.000004545 -0.000003663 41 8 0.000003227 -0.000010509 -0.000001445 42 6 -0.000013052 -0.000010961 -0.000011167 43 6 -0.000038770 -0.000037672 -0.000017373 44 6 0.000010892 0.000004013 0.000011397 45 6 -0.000009419 0.000014955 -0.000005848 46 6 0.000047969 0.000018713 -0.000018421 47 1 0.000000887 0.000001610 0.000001770 48 1 -0.000001414 -0.000001829 -0.000000656 49 1 -0.000001192 -0.000004151 0.000004458 50 1 -0.000004340 -0.000004907 0.000003134 51 1 0.000001130 0.000004003 0.000001488 52 8 0.000017333 0.000013894 -0.000005490 53 8 0.000005191 0.000033182 0.000019643 54 8 -0.000007927 -0.000006029 -0.000000544 55 1 0.000004858 -0.000003081 -0.000001307 56 8 0.000000319 -0.000012775 0.000003871 57 1 0.000000347 0.000000899 0.000003307 58 6 0.000017232 -0.000019524 0.000022968 59 8 -0.000011886 0.000012005 -0.000016313 60 8 -0.000013137 0.000017450 -0.000013745 61 6 0.000021685 -0.000002033 0.000010219 62 1 0.000000648 0.000005461 0.000000114 63 1 -0.000004967 0.000002330 -0.000002174 64 1 -0.000004520 0.000000542 -0.000001104 65 6 -0.000008220 -0.000049709 0.000010465 66 6 -0.000013214 0.000003328 0.000000281 67 6 0.000007506 0.000017635 0.000001472 68 6 0.000008462 -0.000001248 -0.000005671 69 6 0.000026566 -0.000000294 -0.000013301 70 1 0.000000432 0.000002895 -0.000002870 71 1 -0.000000086 -0.000001970 -0.000001354 72 1 -0.000002626 0.000004128 -0.000000154 73 1 -0.000004156 0.000002559 0.000004029 74 1 0.000003887 -0.000000114 -0.000004426 75 8 -0.000006892 0.000020074 -0.000014176 76 8 0.000006383 -0.000000725 0.000004956 77 1 0.000002615 0.000001642 -0.000006344 78 8 0.000000701 -0.000003934 -0.000010211 79 1 0.000001432 0.000003908 -0.000003028 80 8 -0.000006907 0.000001601 0.000002231 81 1 0.000002720 0.000001786 -0.000002432 82 6 -0.000003532 0.000019877 -0.000015185 83 8 0.000003046 -0.000009184 0.000005207 84 8 0.000001956 -0.000007803 0.000006726 85 6 0.000000171 0.000001043 -0.000002297 86 1 -0.000001912 -0.000004638 -0.000001361 87 1 -0.000000581 -0.000002825 -0.000000469 88 1 -0.000000588 -0.000004279 0.000000667 89 6 0.000000420 -0.000009320 0.000002767 90 1 -0.000001862 -0.000004425 -0.000000778 91 1 -0.000001122 -0.000002727 -0.000000603 92 1 -0.000001238 -0.000003626 -0.000002322 93 19 -0.000014985 -0.000011963 0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049709 RMS 0.000010106 Leave Link 716 at Thu Oct 23 12:02:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037279 RMS 0.000004069 Search for a local minimum. Step number 64 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40687D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -1.32D-07 DEPred=-8.34D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.33D-03 DXMaxT set to 2.57D+00 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 0 1 1 0 1 1 1 1 -1 1 0 1 1 0 ITU= -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00041 0.00083 0.00108 0.00152 0.00333 Eigenvalues --- 0.00339 0.00382 0.00427 0.00455 0.00532 Eigenvalues --- 0.00629 0.00693 0.00759 0.00836 0.00941 Eigenvalues --- 0.01110 0.01214 0.01251 0.01311 0.01333 Eigenvalues --- 0.01378 0.01401 0.01484 0.01517 0.01568 Eigenvalues --- 0.01590 0.01601 0.01632 0.01670 0.01702 Eigenvalues --- 0.01727 0.01788 0.01861 0.01986 0.02099 Eigenvalues --- 0.02134 0.02250 0.02310 0.02515 0.02628 Eigenvalues --- 0.02711 0.02820 0.02933 0.03049 0.03163 Eigenvalues --- 0.03456 0.03562 0.03670 0.03756 0.03990 Eigenvalues --- 0.04024 0.04131 0.04303 0.04420 0.04469 Eigenvalues --- 0.04546 0.04628 0.04704 0.04739 0.04769 Eigenvalues --- 0.04836 0.04918 0.04943 0.04949 0.05034 Eigenvalues --- 0.05107 0.05169 0.05200 0.05319 0.05424 Eigenvalues --- 0.05510 0.05582 0.05591 0.05668 0.05696 Eigenvalues --- 0.05813 0.05920 0.06050 0.06129 0.06237 Eigenvalues --- 0.06341 0.06511 0.06541 0.06623 0.06768 Eigenvalues --- 0.06819 0.06995 0.07039 0.07098 0.07108 Eigenvalues --- 0.07133 0.07196 0.07348 0.07482 0.07493 Eigenvalues --- 0.07556 0.07675 0.07810 0.07941 0.08009 Eigenvalues --- 0.08139 0.08239 0.08497 0.08775 0.08818 Eigenvalues --- 0.09202 0.09633 0.10014 0.10283 0.10359 Eigenvalues --- 0.10373 0.10508 0.10788 0.10803 0.10948 Eigenvalues --- 0.11203 0.11272 0.11609 0.12161 0.12686 Eigenvalues --- 0.12768 0.13280 0.13574 0.13990 0.14581 Eigenvalues --- 0.14909 0.15182 0.15422 0.15609 0.15868 Eigenvalues --- 0.15917 0.15978 0.15995 0.16002 0.16006 Eigenvalues --- 0.16008 0.16019 0.16023 0.16048 0.16059 Eigenvalues --- 0.16083 0.16129 0.16148 0.16276 0.16435 Eigenvalues --- 0.16933 0.17026 0.17258 0.17535 0.17689 Eigenvalues --- 0.18274 0.18346 0.18701 0.18912 0.19448 Eigenvalues --- 0.19775 0.19963 0.20470 0.20565 0.20927 Eigenvalues --- 0.21163 0.22195 0.22219 0.23298 0.24102 Eigenvalues --- 0.24571 0.24934 0.25014 0.25042 0.25181 Eigenvalues --- 0.25274 0.25532 0.25882 0.26037 0.26222 Eigenvalues --- 0.26483 0.26566 0.26641 0.26743 0.26955 Eigenvalues --- 0.27258 0.27395 0.27638 0.28185 0.28639 Eigenvalues --- 0.28883 0.29286 0.29578 0.29927 0.30687 Eigenvalues --- 0.31188 0.31307 0.31450 0.31486 0.31533 Eigenvalues --- 0.31581 0.31638 0.31645 0.31752 0.31802 Eigenvalues --- 0.31823 0.31887 0.31933 0.31964 0.31977 Eigenvalues --- 0.32024 0.32036 0.32114 0.32135 0.32832 Eigenvalues --- 0.33632 0.33776 0.34016 0.34129 0.34162 Eigenvalues --- 0.34185 0.34219 0.34225 0.34235 0.34271 Eigenvalues --- 0.34339 0.34384 0.34431 0.34466 0.35029 Eigenvalues --- 0.35223 0.37634 0.38659 0.39887 0.40113 Eigenvalues --- 0.40334 0.40538 0.41081 0.41606 0.41814 Eigenvalues --- 0.42704 0.42828 0.43048 0.43292 0.43499 Eigenvalues --- 0.43528 0.44143 0.44499 0.44765 0.44986 Eigenvalues --- 0.45457 0.45607 0.45645 0.45796 0.46871 Eigenvalues --- 0.49194 0.49235 0.51739 0.53267 0.53909 Eigenvalues --- 0.54420 0.54893 0.55888 0.56365 0.56849 Eigenvalues --- 0.57352 0.57638 0.57772 0.57939 0.58102 Eigenvalues --- 0.58170 0.69419 0.82219 0.89152 0.95089 Eigenvalues --- 0.96668 0.96935 1.01313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.97953731D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.03D-07 SmlDif= 1.00D-05 RMS Error= 0.1416427723D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53219 -0.24621 -0.55691 0.18569 0.08524 Iteration 1 RMS(Cart)= 0.00116499 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 5.56D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00001 0.00000 2.53664 R2 2.58880 0.00001 0.00001 0.00001 0.00002 2.58882 R3 2.85261 -0.00001 -0.00003 0.00000 -0.00003 2.85259 R4 2.89709 0.00000 -0.00002 -0.00001 -0.00003 2.89706 R5 2.06640 0.00000 0.00001 -0.00001 0.00000 2.06640 R6 2.69880 0.00000 -0.00002 0.00001 -0.00001 2.69880 R7 2.65935 0.00001 -0.00003 0.00001 -0.00001 2.65934 R8 2.89795 0.00000 0.00001 -0.00001 0.00000 2.89795 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R10 2.69548 0.00001 0.00001 -0.00001 0.00000 2.69548 R11 2.84768 0.00000 0.00000 0.00000 0.00000 2.84768 R12 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R13 2.70289 0.00001 -0.00002 0.00002 0.00000 2.70289 R14 2.04865 0.00000 0.00000 -0.00001 -0.00001 2.04864 R15 5.87545 -0.00002 -0.00047 -0.00057 -0.00103 5.87442 R16 2.69717 0.00000 -0.00002 0.00000 -0.00002 2.69715 R17 5.29771 0.00000 0.00016 -0.00022 -0.00006 5.29766 R18 1.83864 0.00000 0.00000 0.00000 0.00000 1.83864 R19 1.83363 0.00000 -0.00001 0.00000 0.00000 1.83362 R20 2.55017 0.00000 0.00000 0.00000 0.00000 2.55017 R21 2.28135 0.00001 -0.00001 0.00001 0.00000 2.28136 R22 2.71613 -0.00002 0.00001 -0.00002 -0.00001 2.71612 R23 10.45469 0.00000 -0.00089 -0.00027 -0.00116 10.45353 R24 2.06697 0.00000 -0.00001 0.00000 0.00000 2.06697 R25 2.06347 0.00000 0.00000 0.00000 -0.00001 2.06346 R26 2.06461 0.00000 0.00001 0.00000 0.00001 2.06461 R27 9.14449 0.00000 -0.00040 0.00099 0.00058 9.14507 R28 2.91493 -0.00001 -0.00003 0.00001 -0.00003 2.91491 R29 2.06628 0.00000 0.00001 0.00000 0.00000 2.06629 R30 2.69826 0.00000 0.00000 0.00002 0.00002 2.69828 R31 2.88412 0.00000 0.00002 0.00000 0.00002 2.88414 R32 2.89677 -0.00001 -0.00001 -0.00001 -0.00003 2.89675 R33 2.07306 0.00000 -0.00002 0.00000 -0.00002 2.07304 R34 2.69810 0.00002 0.00009 0.00000 0.00010 2.69820 R35 2.67372 0.00001 0.00001 0.00001 0.00001 2.67373 R36 2.94073 0.00000 0.00002 -0.00001 0.00001 2.94074 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66854 0.00000 -0.00002 0.00001 -0.00001 2.66852 R39 2.92227 0.00000 -0.00002 0.00000 -0.00002 2.92225 R40 2.07746 0.00000 0.00000 0.00000 -0.00001 2.07746 R41 2.67114 0.00001 0.00002 0.00001 0.00003 2.67118 R42 2.07151 0.00000 0.00001 0.00000 0.00000 2.07152 R43 5.46981 0.00000 -0.00007 -0.00006 -0.00014 5.46968 R44 2.71262 0.00004 0.00002 0.00005 0.00008 2.71269 R45 1.85921 0.00000 0.00001 0.00000 0.00001 1.85923 R46 1.83313 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50574 0.00000 0.00000 -0.00001 0.00000 2.50573 R48 2.31133 -0.00001 -0.00001 0.00000 -0.00001 2.31132 R49 2.73994 0.00000 0.00001 0.00000 0.00001 2.73995 R50 2.91376 -0.00001 -0.00002 -0.00004 -0.00006 2.91370 R51 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 R52 2.70427 0.00000 -0.00002 -0.00001 -0.00003 2.70424 R53 2.90547 0.00000 -0.00002 -0.00001 -0.00003 2.90544 R54 2.93690 -0.00001 -0.00003 -0.00001 -0.00004 2.93686 R55 2.06730 0.00000 -0.00001 0.00000 -0.00001 2.06729 R56 2.73196 -0.00001 0.00001 -0.00002 -0.00002 2.73194 R57 2.63306 0.00003 0.00007 0.00002 0.00008 2.63314 R58 2.89731 0.00000 0.00001 0.00002 0.00003 2.89733 R59 2.07801 0.00000 0.00001 -0.00001 0.00000 2.07801 R60 2.66351 0.00000 0.00000 -0.00001 -0.00001 2.66350 R61 2.94706 0.00000 0.00002 0.00002 0.00004 2.94710 R62 2.06448 0.00000 -0.00001 -0.00001 -0.00001 2.06447 R63 2.70269 0.00001 0.00002 0.00000 0.00002 2.70271 R64 2.05137 0.00000 0.00000 -0.00001 -0.00001 2.05136 R65 2.71076 0.00001 0.00004 0.00001 0.00005 2.71081 R66 1.85320 0.00000 0.00000 0.00000 0.00000 1.85321 R67 1.83706 0.00000 0.00000 0.00000 0.00000 1.83706 R68 2.50164 -0.00001 0.00001 0.00001 0.00002 2.50166 R69 2.31584 0.00002 0.00002 0.00000 0.00002 2.31586 R70 2.73866 0.00001 0.00003 0.00002 0.00005 2.73871 R71 2.05982 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05615 0.00000 0.00001 -0.00001 0.00000 2.05616 R73 2.06162 -0.00001 -0.00002 -0.00001 -0.00003 2.06159 R74 2.90857 -0.00001 -0.00003 -0.00001 -0.00005 2.90853 R75 2.06973 0.00000 0.00001 0.00000 0.00001 2.06974 R76 2.69355 0.00002 -0.00006 0.00004 -0.00002 2.69353 R77 2.89240 0.00000 0.00003 -0.00001 0.00002 2.89242 R78 2.90731 -0.00001 -0.00002 -0.00001 -0.00004 2.90727 R79 2.06889 0.00000 -0.00001 0.00000 -0.00001 2.06888 R80 2.68030 0.00001 0.00002 0.00002 0.00004 2.68034 R81 2.67064 0.00001 0.00002 0.00000 0.00002 2.67066 R82 2.91607 0.00001 0.00003 -0.00001 0.00003 2.91610 R83 2.06901 0.00000 0.00000 -0.00001 0.00000 2.06900 R84 2.66379 -0.00001 -0.00002 0.00000 -0.00002 2.66377 R85 2.91118 0.00000 0.00000 0.00000 0.00000 2.91118 R86 2.07012 0.00000 0.00000 0.00000 -0.00001 2.07012 R87 2.67218 0.00001 -0.00001 0.00001 0.00000 2.67218 R88 2.07648 0.00000 -0.00001 0.00000 -0.00002 2.07646 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 -0.00001 0.00001 0.00000 1.84075 R92 2.52836 0.00001 0.00001 0.00000 0.00001 2.52837 R93 2.29663 -0.00001 0.00000 0.00000 0.00000 2.29663 R94 2.73014 0.00000 0.00001 0.00000 0.00000 2.73015 R95 2.06371 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15168 0.00000 -0.00002 -0.00003 -0.00005 2.15163 A2 2.20894 0.00000 0.00004 0.00005 0.00009 2.20903 A3 1.92003 0.00001 -0.00001 -0.00003 -0.00004 1.92000 A4 1.95359 0.00000 -0.00006 0.00001 -0.00005 1.95354 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-1.13095 D292 0.92110 0.00000 -0.00008 -0.00001 -0.00009 0.92101 D293 3.04616 0.00000 -0.00007 0.00002 -0.00004 3.04611 D294 3.07608 0.00000 -0.00018 -0.00003 -0.00021 3.07587 D295 -1.15520 0.00000 -0.00013 -0.00002 -0.00015 -1.15535 D296 0.96986 0.00000 -0.00011 0.00001 -0.00010 0.96976 D297 1.05468 0.00000 -0.00022 -0.00002 -0.00024 1.05443 D298 3.10658 0.00000 -0.00016 -0.00002 -0.00018 3.10640 D299 -1.05155 0.00000 -0.00015 0.00001 -0.00014 -1.05168 D300 1.14754 0.00000 0.00004 0.00022 0.00026 1.14780 D301 -1.00304 0.00000 0.00011 0.00023 0.00035 -1.00269 D302 -3.05290 0.00000 0.00004 0.00023 0.00027 -3.05264 D303 3.12993 0.00000 0.00008 0.00000 0.00008 3.13001 D304 0.00600 0.00000 0.00000 0.00004 0.00004 0.00604 D305 1.04492 0.00000 -0.00008 0.00002 -0.00006 1.04487 D306 3.13270 0.00000 -0.00007 0.00002 -0.00006 3.13265 D307 -1.06248 0.00000 -0.00008 0.00002 -0.00007 -1.06254 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-5.871928D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:02:15 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156361 0.834700 1.512630 2 6 0 -5.305150 -0.124957 -0.484984 3 6 0 -6.015143 0.990383 -1.260996 4 6 0 -7.389262 1.218175 -0.619421 5 6 0 -7.265987 1.250656 0.882104 6 1 0 -6.183042 0.669750 -2.296714 7 1 0 -7.779015 2.182137 -0.977246 8 1 0 -8.100036 1.626295 1.463925 9 1 0 -5.880369 -1.054923 -0.488529 10 8 0 -5.078615 0.295857 0.860820 11 8 0 -3.987785 -0.314313 -0.942241 12 8 0 -5.253627 2.195275 -1.207022 13 1 0 -4.632906 2.190719 -1.956254 14 8 0 -8.197548 0.137452 -1.093227 15 1 0 -9.014572 0.105432 -0.570780 16 6 0 -5.934839 0.785599 3.005005 17 8 0 -6.576130 1.668447 3.799018 18 8 0 -5.237558 -0.072396 3.489852 19 6 0 -6.923538 3.007141 3.407788 20 1 0 -8.002899 3.081413 3.247032 21 1 0 -6.642897 3.648836 4.245519 22 1 0 -6.394474 3.320857 2.504831 23 6 0 -2.383977 -0.655751 -2.592772 24 6 0 -1.408316 -1.353195 -0.481539 25 6 0 -1.883014 -2.735732 -0.943069 26 6 0 -3.347780 -2.650275 -1.461553 27 6 0 -3.679693 -1.234855 -1.988562 28 1 0 -1.944227 -1.368782 -3.295480 29 1 0 -1.871134 -3.393845 -0.060468 30 1 0 -3.408966 -3.342913 -2.313060 31 1 0 -4.489256 -1.281561 -2.726180 32 1 0 -2.041300 -1.035876 0.356350 33 8 0 -1.485077 -0.375554 -1.519332 34 8 0 -0.091133 -1.395573 0.033351 35 8 0 -1.073970 -3.240266 -1.984694 36 1 0 -0.174536 -3.406606 -1.622301 37 8 0 -4.309136 -2.944662 -0.467983 38 1 0 -4.272562 -3.892848 -0.266459 39 6 0 -2.664007 0.665041 -3.304415 40 8 0 -2.803602 0.472978 -4.608960 41 8 0 -2.798289 1.744939 -2.746060 42 6 0 1.813383 -0.030773 0.395340 43 6 0 3.764682 -1.405398 0.279325 44 6 0 3.362378 -1.577960 -1.211870 45 6 0 1.870388 -1.901206 -1.353962 46 6 0 1.006180 -0.796503 -0.672101 47 1 0 2.424600 0.730569 -0.099506 48 1 0 3.945421 -2.418531 -1.615231 49 1 0 1.639782 -1.935146 -2.421277 50 1 0 0.644641 -0.089930 -1.412663 51 1 0 4.052390 -2.358133 0.733500 52 8 0 2.659954 -0.949746 1.092931 53 8 0 4.808166 -0.482811 0.318536 54 8 0 3.575039 -0.397679 -1.952339 55 1 0 4.528557 -0.178218 -1.886292 56 8 0 1.562683 -3.203901 -0.850162 57 1 0 1.359036 -3.110939 0.095842 58 6 0 0.796745 0.728061 1.263961 59 8 0 0.600721 0.563957 2.562865 60 8 0 0.097001 1.545247 0.677086 61 6 0 1.218537 -0.417076 3.432486 62 1 0 0.571672 -0.441160 4.309478 63 1 0 1.254594 -1.395583 2.958016 64 1 0 2.216396 -0.086663 3.724498 65 6 0 7.164856 -0.095934 0.371061 66 6 0 6.904230 1.968293 1.527292 67 6 0 5.718209 1.448581 2.358024 68 6 0 5.798145 -0.085598 2.503494 69 6 0 5.975513 -0.729052 1.115061 70 1 0 8.083136 -0.342733 0.914607 71 1 0 4.801442 1.697268 1.813568 72 1 0 6.666760 -0.339479 3.120814 73 1 0 6.130393 -1.811238 1.225879 74 1 0 6.762926 3.024720 1.277113 75 8 0 7.008318 1.317293 0.271443 76 8 0 8.053058 1.781446 2.328894 77 1 0 8.789102 2.281365 1.941215 78 8 0 5.640361 2.121504 3.594187 79 1 0 6.523793 2.064898 3.997318 80 8 0 4.676060 -0.640153 3.161481 81 1 0 3.903905 -0.495373 2.585592 82 6 0 7.290661 -0.616541 -1.062773 83 8 0 8.396867 -1.357347 -1.195565 84 8 0 6.499322 -0.414346 -1.962726 85 6 0 8.627911 -1.924388 -2.504128 86 1 0 8.710979 -1.129092 -3.247909 87 1 0 9.563391 -2.475390 -2.417741 88 1 0 7.807387 -2.591934 -2.777802 89 6 0 -3.130480 1.631756 -5.416826 90 1 0 -3.147710 1.267120 -6.442121 91 1 0 -4.108277 2.025597 -5.129946 92 1 0 -2.367728 2.401607 -5.287191 93 19 0 -2.485110 1.820800 0.078693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943877 0.0243931 0.0219453 Leave Link 202 at Thu Oct 23 12:02:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2752118803 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:02:15 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= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:02:18 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:02:18 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000076 0.000112 -0.000114 Rot= 1.000000 0.000010 -0.000004 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:02:21 2014, MaxMem= 1048576000 cpu: 17.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07541987057 DIIS: error= 2.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07541987057 IErMin= 1 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=2.44D-04 OVMax= 2.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 E= -3496.07542493240 Delta-E= -0.000005061833 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542493240 IErMin= 2 ErrMin= 5.43D-06 ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-01 0.106D+01 Coeff: -0.648D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=3.55D-05 DE=-5.06D-06 OVMax= 5.45D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542495334 Delta-E= -0.000000020933 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542495334 IErMin= 2 ErrMin= 5.43D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-08 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.620D+00 0.426D+00 Coeff: -0.462D-01 0.620D+00 0.426D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=3.60D-05 DE=-2.09D-08 OVMax= 4.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.09D+00 5.04D-01 E= -3496.07542499233 Delta-E= -0.000000038995 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542499233 IErMin= 4 ErrMin= 3.34D-06 ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.211D+00 0.255D+00 0.551D+00 Coeff: -0.172D-01 0.211D+00 0.255D+00 0.551D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=1.51D-05 DE=-3.90D-08 OVMax= 2.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.09D+00 5.55D-01 6.52D-01 E= -3496.07542499566 Delta-E= -0.000000003327 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542499566 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.608D-01 0.115D+00 0.366D+00 0.464D+00 Coeff: -0.543D-02 0.608D-01 0.115D+00 0.366D+00 0.464D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=5.91D-06 DE=-3.33D-09 OVMax= 7.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.09D+00 5.65D-01 7.26D-01 6.07D-01 E= -3496.07542499664 Delta-E= -0.000000000979 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542499664 IErMin= 6 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03-0.369D-03 0.202D-01 0.101D+00 0.214D+00 0.666D+00 Coeff: -0.249D-03-0.369D-03 0.202D-01 0.101D+00 0.214D+00 0.666D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.30D-09 MaxDP=9.13D-07 DE=-9.79D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -3496.07542500 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0075 KE= 3.470082408378D+03 PE=-2.577091698116D+04 EE= 1.000548393590D+04 Leave Link 502 at Thu Oct 23 12:04:46 2014, MaxMem= 1048576000 cpu: 1160.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:04:47 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:04:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:05:59 2014, MaxMem= 1048576000 cpu: 577.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89424779D+00 5.93655655D-01-2.28904729D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010254 0.000004968 0.000009060 2 6 -0.000008466 -0.000005623 0.000005794 3 6 -0.000003457 -0.000000305 -0.000003947 4 6 0.000005166 0.000009117 0.000004904 5 6 -0.000002644 -0.000001291 0.000000645 6 1 -0.000001019 -0.000000505 0.000001302 7 1 -0.000003148 -0.000000519 0.000002865 8 1 0.000001488 0.000005360 0.000000308 9 1 0.000001805 -0.000000695 0.000004341 10 8 0.000010550 -0.000002061 -0.000011967 11 8 0.000010641 0.000010524 -0.000007366 12 8 -0.000002415 0.000001227 -0.000001444 13 1 0.000004611 -0.000001533 0.000000273 14 8 0.000003817 -0.000011836 0.000000977 15 1 -0.000005715 0.000004568 -0.000000656 16 6 -0.000012604 0.000031459 -0.000014638 17 8 0.000001855 0.000010442 0.000006688 18 8 0.000008671 -0.000004333 0.000003706 19 6 -0.000002188 -0.000013492 0.000004828 20 1 0.000000540 0.000005956 -0.000001870 21 1 -0.000001131 0.000005910 -0.000001234 22 1 0.000005814 0.000001062 -0.000003617 23 6 0.000002181 -0.000002056 -0.000005254 24 6 0.000004202 -0.000008849 -0.000010183 25 6 -0.000003657 0.000001792 0.000004192 26 6 0.000000722 -0.000000350 0.000000672 27 6 -0.000005899 -0.000011484 0.000001296 28 1 -0.000001260 -0.000001577 0.000002023 29 1 0.000001652 -0.000000307 0.000002944 30 1 -0.000001637 -0.000001569 0.000003636 31 1 -0.000000472 -0.000000723 0.000002945 32 1 -0.000001804 -0.000000656 0.000002804 33 8 0.000000983 0.000005431 0.000011104 34 8 -0.000015566 -0.000005509 0.000023269 35 8 0.000002089 -0.000003959 0.000003304 36 1 -0.000002320 -0.000000881 0.000002210 37 8 -0.000000291 0.000001996 0.000005039 38 1 -0.000000082 0.000000221 0.000003569 39 6 -0.000008146 -0.000001064 0.000003505 40 8 0.000001957 0.000000119 -0.000003761 41 8 0.000001177 -0.000003801 -0.000002278 42 6 -0.000009687 -0.000006846 -0.000010075 43 6 -0.000036174 -0.000011341 0.000001598 44 6 0.000004467 0.000000444 -0.000002685 45 6 -0.000009417 0.000006847 0.000002067 46 6 0.000033786 0.000005856 -0.000017010 47 1 0.000001978 0.000000627 -0.000000146 48 1 -0.000001443 -0.000002033 0.000001934 49 1 0.000000362 -0.000003109 0.000000571 50 1 -0.000003750 -0.000000765 0.000001171 51 1 0.000001910 -0.000001461 -0.000000319 52 8 0.000022382 0.000010371 -0.000009513 53 8 0.000008300 0.000009978 0.000013047 54 8 -0.000004491 -0.000000160 0.000003486 55 1 0.000004538 -0.000003368 -0.000002729 56 8 -0.000001832 -0.000006990 0.000005965 57 1 -0.000001539 0.000001112 0.000001646 58 6 0.000001645 -0.000007835 0.000020008 59 8 -0.000005058 0.000002873 -0.000016024 60 8 0.000002703 0.000005939 -0.000003401 61 6 0.000004944 -0.000002660 0.000003249 62 1 0.000001552 0.000005723 0.000000532 63 1 -0.000002336 0.000004623 0.000001326 64 1 0.000001679 0.000004121 -0.000000252 65 6 0.000001489 -0.000057180 0.000005158 66 6 -0.000000880 -0.000007331 -0.000002240 67 6 -0.000000691 0.000007024 -0.000000883 68 6 0.000008484 0.000005660 -0.000004011 69 6 0.000011061 0.000007037 -0.000015880 70 1 -0.000002989 0.000006232 -0.000000837 71 1 0.000000901 0.000002058 -0.000004153 72 1 -0.000000698 0.000002318 -0.000001687 73 1 -0.000002843 -0.000000598 0.000006242 74 1 0.000002134 0.000001415 -0.000004337 75 8 -0.000008491 0.000032656 -0.000013057 76 8 0.000001877 0.000005065 0.000002139 77 1 0.000001645 -0.000000337 -0.000005978 78 8 0.000001818 -0.000002730 -0.000002229 79 1 0.000001150 0.000005005 -0.000003713 80 8 -0.000004722 0.000000085 0.000004616 81 1 0.000000926 0.000001913 -0.000003704 82 6 0.000004595 0.000016998 0.000000281 83 8 -0.000006217 -0.000005417 -0.000000741 84 8 0.000002884 -0.000006553 -0.000003257 85 6 0.000002093 -0.000001232 -0.000002237 86 1 -0.000002067 -0.000003505 -0.000000812 87 1 -0.000000880 -0.000002679 -0.000000447 88 1 -0.000000816 -0.000004202 0.000000962 89 6 -0.000001426 -0.000009690 0.000001625 90 1 -0.000001595 -0.000005146 -0.000000266 91 1 -0.000000600 -0.000002761 -0.000000172 92 1 -0.000000818 -0.000003494 -0.000002063 93 19 -0.000016096 -0.000007728 0.000007249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057180 RMS 0.000007836 Leave Link 716 at Thu Oct 23 12:05:59 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 0.000031445 RMS 0.000003332 Search for a local minimum. Step number 65 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33319D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -8.69D-08 DEPred=-5.87D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.20D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 1 ITU= 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 -1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00042 0.00080 0.00102 0.00149 0.00310 Eigenvalues --- 0.00328 0.00371 0.00397 0.00453 0.00531 Eigenvalues --- 0.00643 0.00685 0.00753 0.00829 0.00939 Eigenvalues --- 0.01077 0.01211 0.01233 0.01294 0.01341 Eigenvalues --- 0.01377 0.01422 0.01478 0.01517 0.01570 Eigenvalues --- 0.01589 0.01600 0.01632 0.01681 0.01692 Eigenvalues --- 0.01704 0.01783 0.01883 0.01960 0.02059 Eigenvalues --- 0.02153 0.02249 0.02310 0.02516 0.02634 Eigenvalues --- 0.02716 0.02791 0.02945 0.03035 0.03143 Eigenvalues --- 0.03471 0.03579 0.03630 0.03755 0.03950 Eigenvalues --- 0.04023 0.04120 0.04305 0.04422 0.04479 Eigenvalues --- 0.04575 0.04629 0.04709 0.04762 0.04769 Eigenvalues --- 0.04837 0.04907 0.04947 0.04952 0.05031 Eigenvalues --- 0.05115 0.05160 0.05206 0.05321 0.05430 Eigenvalues --- 0.05518 0.05568 0.05593 0.05674 0.05700 Eigenvalues --- 0.05818 0.05903 0.06058 0.06128 0.06237 Eigenvalues --- 0.06357 0.06473 0.06541 0.06623 0.06759 Eigenvalues --- 0.06825 0.07006 0.07044 0.07100 0.07111 Eigenvalues --- 0.07137 0.07200 0.07344 0.07489 0.07511 Eigenvalues --- 0.07647 0.07681 0.07870 0.07944 0.08037 Eigenvalues --- 0.08149 0.08290 0.08509 0.08796 0.08817 Eigenvalues --- 0.09194 0.09669 0.10043 0.10269 0.10359 Eigenvalues --- 0.10376 0.10487 0.10788 0.10802 0.10942 Eigenvalues --- 0.11196 0.11255 0.11606 0.12157 0.12692 Eigenvalues --- 0.12777 0.13331 0.13581 0.13986 0.14554 Eigenvalues --- 0.14886 0.15220 0.15381 0.15540 0.15858 Eigenvalues --- 0.15924 0.15948 0.15994 0.16003 0.16003 Eigenvalues --- 0.16009 0.16015 0.16028 0.16042 0.16054 Eigenvalues --- 0.16076 0.16118 0.16145 0.16273 0.16424 Eigenvalues --- 0.16901 0.16986 0.17164 0.17558 0.17622 Eigenvalues --- 0.18192 0.18347 0.18709 0.18914 0.19454 Eigenvalues --- 0.19799 0.19983 0.20516 0.20580 0.20952 Eigenvalues --- 0.21172 0.22117 0.22323 0.23306 0.23860 Eigenvalues --- 0.24555 0.24908 0.25019 0.25088 0.25186 Eigenvalues --- 0.25302 0.25550 0.25883 0.26007 0.26254 Eigenvalues --- 0.26373 0.26536 0.26684 0.26744 0.26934 Eigenvalues --- 0.27255 0.27379 0.27705 0.27940 0.28776 Eigenvalues --- 0.28964 0.29270 0.29597 0.29950 0.30639 Eigenvalues --- 0.31242 0.31331 0.31454 0.31478 0.31528 Eigenvalues --- 0.31579 0.31640 0.31647 0.31755 0.31789 Eigenvalues --- 0.31820 0.31881 0.31932 0.31969 0.31980 Eigenvalues --- 0.32013 0.32037 0.32116 0.32172 0.32845 Eigenvalues --- 0.33707 0.33780 0.34020 0.34141 0.34173 Eigenvalues --- 0.34191 0.34220 0.34225 0.34235 0.34272 Eigenvalues --- 0.34366 0.34389 0.34445 0.34470 0.35158 Eigenvalues --- 0.35370 0.37702 0.39268 0.39636 0.39988 Eigenvalues --- 0.40402 0.40845 0.41057 0.41418 0.41770 Eigenvalues --- 0.41928 0.42730 0.42884 0.43085 0.43337 Eigenvalues --- 0.43673 0.44028 0.44505 0.44684 0.45065 Eigenvalues --- 0.45321 0.45606 0.45660 0.45884 0.46591 Eigenvalues --- 0.49163 0.49234 0.51865 0.53503 0.53918 Eigenvalues --- 0.54510 0.54886 0.56019 0.56350 0.56867 Eigenvalues --- 0.57360 0.57638 0.57862 0.57941 0.58101 Eigenvalues --- 0.58176 0.69590 0.82198 0.88762 0.95101 Eigenvalues --- 0.96647 0.97324 1.01341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.34285813D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.61D-07 SmlDif= 1.00D-05 RMS Error= 0.1152569949D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42609 -0.10047 -0.59211 0.15661 0.10988 Iteration 1 RMS(Cart)= 0.00092377 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 4.61D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58882 0.00001 0.00002 0.00001 0.00003 2.58884 R3 2.85259 0.00000 -0.00003 0.00001 -0.00003 2.85256 R4 2.89706 0.00000 -0.00001 0.00001 0.00000 2.89706 R5 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R6 2.69880 0.00000 -0.00001 0.00001 0.00000 2.69880 R7 2.65934 0.00001 0.00000 0.00000 0.00000 2.65934 R8 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R10 2.69548 0.00000 0.00001 -0.00001 0.00000 2.69549 R11 2.84768 0.00000 -0.00001 0.00000 -0.00001 2.84767 R12 2.07799 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70289 0.00001 0.00001 0.00001 0.00001 2.70290 R14 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R15 5.87442 -0.00001 -0.00068 -0.00044 -0.00112 5.87330 R16 2.69715 0.00000 0.00000 0.00000 0.00000 2.69715 R17 5.29766 0.00000 -0.00015 -0.00010 -0.00025 5.29740 R18 1.83864 0.00000 0.00000 0.00000 0.00000 1.83864 R19 1.83362 0.00000 0.00000 0.00000 0.00000 1.83362 R20 2.55017 0.00000 0.00000 -0.00001 -0.00001 2.55016 R21 2.28136 0.00001 0.00000 0.00001 0.00001 2.28137 R22 2.71612 -0.00001 -0.00002 -0.00002 -0.00004 2.71608 R23 10.45353 0.00000 -0.00097 -0.00033 -0.00130 10.45223 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R26 2.06461 0.00000 0.00001 0.00001 0.00001 2.06463 R27 9.14507 0.00000 -0.00052 0.00071 0.00019 9.14527 R28 2.91491 0.00000 -0.00003 0.00001 -0.00001 2.91490 R29 2.06629 0.00000 0.00000 0.00000 0.00000 2.06628 R30 2.69828 0.00001 0.00002 0.00001 0.00003 2.69831 R31 2.88414 0.00000 0.00002 -0.00001 0.00002 2.88415 R32 2.89675 0.00000 -0.00002 0.00001 -0.00001 2.89673 R33 2.07304 0.00000 -0.00001 0.00001 0.00000 2.07303 R34 2.69820 0.00000 0.00007 -0.00002 0.00005 2.69825 R35 2.67373 0.00000 0.00001 0.00000 0.00001 2.67374 R36 2.94074 0.00000 0.00000 0.00001 0.00001 2.94074 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66852 0.00000 -0.00001 0.00001 0.00000 2.66852 R39 2.92225 0.00000 -0.00001 0.00000 -0.00002 2.92223 R40 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 R41 2.67118 0.00000 0.00002 -0.00001 0.00002 2.67119 R42 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R43 5.46968 0.00000 -0.00012 0.00005 -0.00007 5.46961 R44 2.71269 0.00003 0.00008 0.00003 0.00011 2.71280 R45 1.85923 0.00000 0.00001 -0.00001 0.00000 1.85923 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31132 0.00000 -0.00001 0.00000 -0.00001 2.31131 R49 2.73995 0.00000 0.00000 0.00000 -0.00001 2.73994 R50 2.91370 0.00000 -0.00004 -0.00001 -0.00005 2.91365 R51 2.06845 0.00000 0.00001 0.00000 0.00000 2.06846 R52 2.70424 0.00000 -0.00001 0.00000 -0.00002 2.70422 R53 2.90544 0.00000 -0.00001 0.00000 -0.00001 2.90543 R54 2.93686 0.00000 -0.00005 0.00002 -0.00003 2.93683 R55 2.06729 0.00000 -0.00001 0.00001 0.00000 2.06729 R56 2.73194 -0.00002 -0.00003 -0.00003 -0.00005 2.73189 R57 2.63314 0.00002 0.00008 0.00000 0.00008 2.63323 R58 2.89733 0.00000 0.00001 0.00001 0.00002 2.89736 R59 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R60 2.66350 0.00000 -0.00002 0.00001 -0.00001 2.66349 R61 2.94710 -0.00001 0.00000 0.00000 0.00000 2.94710 R62 2.06447 0.00000 -0.00001 0.00000 0.00000 2.06447 R63 2.70271 0.00001 0.00002 0.00000 0.00002 2.70273 R64 2.05136 0.00000 0.00000 0.00001 0.00000 2.05137 R65 2.71081 0.00000 0.00003 -0.00001 0.00002 2.71083 R66 1.85321 0.00000 0.00000 0.00000 0.00001 1.85321 R67 1.83706 0.00000 0.00000 0.00000 0.00000 1.83706 R68 2.50166 -0.00001 0.00000 -0.00001 0.00000 2.50166 R69 2.31586 0.00000 0.00002 0.00000 0.00002 2.31588 R70 2.73871 0.00000 0.00004 0.00000 0.00004 2.73875 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05616 0.00000 0.00001 -0.00001 0.00000 2.05616 R73 2.06159 0.00000 -0.00002 0.00001 -0.00002 2.06158 R74 2.90853 -0.00001 -0.00005 -0.00001 -0.00006 2.90847 R75 2.06974 0.00000 0.00000 -0.00001 0.00000 2.06974 R76 2.69353 0.00003 0.00003 0.00004 0.00006 2.69359 R77 2.89242 0.00000 0.00001 -0.00002 0.00000 2.89241 R78 2.90727 0.00000 -0.00003 0.00000 -0.00003 2.90724 R79 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R80 2.68034 0.00000 0.00002 0.00001 0.00004 2.68038 R81 2.67066 0.00000 0.00002 -0.00001 0.00002 2.67068 R82 2.91610 0.00000 0.00003 -0.00001 0.00002 2.91612 R83 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 R84 2.66377 0.00000 -0.00002 0.00001 -0.00002 2.66375 R85 2.91118 0.00000 0.00001 0.00001 0.00002 2.91120 R86 2.07012 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67218 0.00001 0.00001 0.00000 0.00001 2.67219 R88 2.07646 0.00000 -0.00001 0.00000 0.00000 2.07646 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 -0.00001 0.00000 0.00000 1.84074 R92 2.52837 0.00000 0.00001 0.00000 0.00001 2.52837 R93 2.29663 0.00000 0.00000 0.00000 0.00000 2.29663 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06471 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15163 0.00000 -0.00001 -0.00001 -0.00003 2.15160 A2 2.20903 0.00000 0.00000 0.00003 0.00003 2.20906 A3 1.92000 0.00001 0.00001 -0.00002 0.00000 1.91999 A4 1.95354 0.00000 -0.00003 0.00002 -0.00001 1.95353 A5 1.91356 0.00000 0.00000 -0.00001 -0.00001 1.91355 A6 1.94653 0.00000 0.00001 0.00000 0.00002 1.94655 A7 1.91462 0.00000 0.00003 -0.00001 0.00002 1.91464 A8 1.95729 0.00000 0.00002 0.00000 0.00003 1.95732 A9 1.76945 0.00000 -0.00003 -0.00002 -0.00005 1.76940 A10 1.88733 0.00000 -0.00001 -0.00001 -0.00003 1.88731 A11 1.91358 0.00000 0.00001 0.00001 0.00002 1.91360 A12 1.92639 0.00000 0.00000 0.00001 0.00001 1.92640 A13 1.87678 0.00000 0.00002 -0.00001 0.00001 1.87679 A14 1.91461 0.00000 -0.00003 0.00001 -0.00003 1.91458 A15 1.94366 0.00000 0.00001 0.00000 0.00001 1.94367 A16 1.92492 0.00000 0.00000 0.00001 0.00001 1.92492 A17 1.88775 0.00000 0.00000 0.00001 0.00001 1.88776 A18 1.82921 0.00000 0.00001 -0.00002 -0.00001 1.82920 A19 1.91170 0.00000 0.00000 -0.00001 -0.00001 1.91169 A20 1.97424 0.00000 0.00000 0.00000 0.00000 1.97424 A21 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A22 2.12820 0.00000 0.00000 0.00000 0.00000 2.12820 A23 2.08432 0.00000 0.00001 0.00001 0.00002 2.08435 A24 2.07065 0.00000 -0.00001 -0.00001 -0.00003 2.07062 A25 2.02581 0.00000 0.00002 0.00000 0.00002 2.02583 A26 2.19335 0.00000 -0.00011 0.00003 -0.00008 2.19327 A27 1.61060 0.00000 0.00012 0.00010 0.00022 1.61081 A28 2.12593 0.00000 0.00007 0.00001 0.00008 2.12601 A29 1.85560 0.00000 -0.00009 -0.00003 -0.00013 1.85547 A30 2.26853 0.00000 0.00003 0.00006 0.00008 2.26862 A31 1.88336 0.00000 0.00001 0.00001 0.00002 1.88338 A32 1.89907 0.00000 0.00001 0.00000 0.00001 1.89908 A33 2.08366 0.00001 0.00000 0.00006 0.00006 2.08372 A34 2.10010 -0.00001 0.00001 -0.00003 -0.00002 2.10008 A35 2.09800 0.00000 -0.00001 -0.00003 -0.00003 2.09797 A36 2.17005 0.00000 0.00004 0.00001 0.00005 2.17010 A37 0.75375 -0.00001 -0.00006 -0.00012 -0.00018 0.75357 A38 1.54083 0.00000 0.00013 0.00031 0.00043 1.54127 A39 1.91959 0.00000 0.00003 0.00005 0.00007 1.91967 A40 1.85084 0.00000 -0.00001 -0.00003 -0.00003 1.85081 A41 1.95558 0.00000 -0.00001 -0.00002 -0.00003 1.95555 A42 1.90337 0.00000 -0.00001 -0.00002 -0.00002 1.90335 A43 1.91441 0.00000 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-0.00077 2.56364 D239 -1.62561 0.00000 -0.00045 -0.00031 -0.00076 -1.62636 D240 0.47853 0.00000 -0.00052 -0.00036 -0.00088 0.47766 D241 -0.08331 0.00000 -0.00011 -0.00027 -0.00037 -0.08369 D242 3.03877 0.00000 -0.00013 -0.00026 -0.00039 3.03837 D243 -2.82671 0.00000 -0.00017 0.00032 0.00014 -2.82657 D244 -0.74885 0.00000 -0.00021 0.00032 0.00011 -0.74874 D245 1.40748 0.00000 -0.00018 0.00031 0.00013 1.40761 D246 -3.05859 -0.00001 -0.00007 -0.00004 -0.00012 -3.05871 D247 1.14364 0.00000 0.00000 -0.00001 -0.00001 1.14363 D248 -0.97628 0.00000 -0.00002 -0.00001 -0.00003 -0.97631 D249 1.10475 0.00000 -0.00006 -0.00003 -0.00009 1.10466 D250 -0.97620 0.00000 0.00001 0.00000 0.00001 -0.97619 D251 -3.09613 0.00000 -0.00001 0.00000 0.00000 -3.09613 D252 -0.96625 0.00000 -0.00005 0.00001 -0.00004 -0.96629 D253 -3.04721 0.00000 0.00002 0.00004 0.00007 -3.04714 D254 1.11605 0.00001 0.00000 0.00005 0.00005 1.11610 D255 1.03200 0.00000 0.00005 0.00002 0.00007 1.03207 D256 -1.06597 0.00000 0.00004 0.00003 0.00007 -1.06590 D257 -3.11994 0.00001 0.00013 0.00000 0.00013 -3.11981 D258 -1.95780 0.00000 -0.00077 0.00021 -0.00056 -1.95837 D259 1.16577 0.00000 -0.00070 0.00018 -0.00052 1.16526 D260 0.13204 0.00000 -0.00072 0.00025 -0.00046 0.13157 D261 -3.02757 0.00000 -0.00065 0.00023 -0.00042 -3.02799 D262 2.20761 0.00000 -0.00079 0.00025 -0.00054 2.20707 D263 -0.95200 0.00000 -0.00072 0.00023 -0.00049 -0.95249 D264 2.97326 0.00000 0.00001 -0.00004 -0.00003 2.97323 D265 0.91353 0.00000 0.00004 -0.00005 -0.00001 0.91352 D266 -1.10735 0.00000 0.00002 -0.00006 -0.00004 -1.10739 D267 0.94493 0.00000 0.00000 -0.00002 -0.00002 0.94491 D268 -1.11481 0.00000 0.00004 -0.00004 0.00000 -1.11481 D269 -3.13569 0.00000 0.00002 -0.00005 -0.00003 -3.13572 D270 -1.20480 0.00000 0.00002 -0.00005 -0.00003 -1.20483 D271 3.01865 0.00000 0.00006 -0.00007 -0.00001 3.01864 D272 0.99777 0.00000 0.00004 -0.00008 -0.00004 0.99773 D273 -1.02437 0.00000 -0.00005 -0.00002 -0.00007 -1.02445 D274 -3.11478 0.00000 -0.00008 -0.00001 -0.00009 -3.11487 D275 1.06085 0.00000 -0.00006 0.00001 -0.00005 1.06079 D276 -2.90903 0.00000 0.00000 -0.00001 -0.00001 -2.90904 D277 -0.81243 0.00000 0.00003 -0.00001 0.00002 -0.81241 D278 1.22596 0.00000 0.00002 -0.00003 -0.00001 1.22595 D279 -0.89730 0.00000 0.00006 0.00005 0.00010 -0.89719 D280 1.17592 0.00000 0.00014 0.00006 0.00020 1.17612 D281 -3.05405 0.00000 0.00014 0.00007 0.00021 -3.05385 D282 1.15219 0.00000 0.00007 0.00005 0.00012 1.15231 D283 -3.05777 0.00000 0.00015 0.00007 0.00022 -3.05756 D284 -1.00456 0.00000 0.00015 0.00008 0.00023 -1.00434 D285 -3.07542 0.00000 0.00004 0.00007 0.00011 -3.07531 D286 -1.00220 0.00000 0.00012 0.00008 0.00020 -1.00200 D287 1.05101 0.00000 0.00012 0.00009 0.00021 1.05122 D288 -0.89850 0.00000 -0.00004 0.00001 -0.00003 -0.89853 D289 1.27498 0.00000 -0.00002 -0.00001 -0.00002 1.27495 D290 -2.93158 0.00000 -0.00008 0.00001 -0.00007 -2.93165 D291 -1.13095 0.00000 -0.00012 -0.00001 -0.00013 -1.13108 D292 0.92101 0.00000 -0.00007 -0.00002 -0.00008 0.92093 D293 3.04611 0.00000 -0.00004 0.00001 -0.00003 3.04609 D294 3.07587 0.00000 -0.00017 -0.00003 -0.00020 3.07568 D295 -1.15535 0.00000 -0.00012 -0.00004 -0.00015 -1.15550 D296 0.96976 0.00000 -0.00009 -0.00001 -0.00010 0.96966 D297 1.05443 0.00000 -0.00019 -0.00002 -0.00022 1.05422 D298 3.10640 0.00000 -0.00014 -0.00003 -0.00017 3.10623 D299 -1.05168 0.00000 -0.00011 0.00000 -0.00011 -1.05180 D300 1.14780 0.00000 0.00008 0.00022 0.00030 1.14810 D301 -1.00269 0.00000 0.00013 0.00021 0.00034 -1.00235 D302 -3.05264 0.00000 0.00007 0.00023 0.00030 -3.05234 D303 3.13001 0.00000 0.00010 0.00001 0.00011 3.13012 D304 0.00604 0.00000 0.00003 0.00003 0.00006 0.00610 D305 1.04487 0.00000 -0.00013 -0.00003 -0.00016 1.04470 D306 3.13265 0.00000 -0.00013 -0.00003 -0.00016 3.13249 D307 -1.06254 0.00000 -0.00014 -0.00003 -0.00017 -1.06271 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004605 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-3.898010D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:06:00 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156211 0.834189 1.512940 2 6 0 -5.305239 -0.125261 -0.484906 3 6 0 -6.015649 0.989945 -1.260728 4 6 0 -7.389681 1.217366 -0.618835 5 6 0 -7.266077 1.249875 0.882659 6 1 0 -6.183689 0.669336 -2.296432 7 1 0 -7.779782 2.181223 -0.976560 8 1 0 -8.100090 1.625341 1.464640 9 1 0 -5.880258 -1.055352 -0.488371 10 8 0 -5.078498 0.295573 0.860857 11 8 0 -3.987909 -0.314286 -0.942400 12 8 0 -5.254436 2.195033 -1.206826 13 1 0 -4.633562 2.190505 -1.955932 14 8 0 -8.197783 0.136419 -1.092466 15 1 0 -9.014695 0.104188 -0.569858 16 6 0 -5.934292 0.785167 3.005245 17 8 0 -6.575716 1.667701 3.799488 18 8 0 -5.236430 -0.072487 3.489879 19 6 0 -6.924246 3.006103 3.408332 20 1 0 -8.003633 3.079497 3.247339 21 1 0 -6.644352 3.647931 4.246208 22 1 0 -6.395212 3.320389 2.505548 23 6 0 -2.384028 -0.655187 -2.592917 24 6 0 -1.408316 -1.352972 -0.481812 25 6 0 -1.882825 -2.735449 -0.943693 26 6 0 -3.347602 -2.650069 -1.462172 27 6 0 -3.679689 -1.234592 -1.988891 28 1 0 -1.944098 -1.368007 -3.295724 29 1 0 -1.870872 -3.393758 -0.061237 30 1 0 -3.408703 -3.342546 -2.313815 31 1 0 -4.489233 -1.281249 -2.726535 32 1 0 -2.041339 -1.035952 0.356157 33 8 0 -1.485246 -0.375027 -1.519344 34 8 0 -0.091128 -1.395229 0.033093 35 8 0 -1.073706 -3.239661 -1.985413 36 1 0 -0.174318 -3.406156 -1.622975 37 8 0 -4.308931 -2.944778 -0.468658 38 1 0 -4.272212 -3.892998 -0.267324 39 6 0 -2.664194 0.665709 -3.304334 40 8 0 -2.803232 0.473941 -4.608983 41 8 0 -2.798964 1.745427 -2.745759 42 6 0 1.813189 -0.030137 0.394917 43 6 0 3.764473 -1.404864 0.279558 44 6 0 3.362507 -1.577644 -1.211688 45 6 0 1.870522 -1.900832 -1.354094 46 6 0 1.006170 -0.796107 -0.672454 47 1 0 2.424448 0.731146 -0.099972 48 1 0 3.945560 -2.418337 -1.614780 49 1 0 1.640181 -1.934799 -2.421463 50 1 0 0.644497 -0.089720 -1.413130 51 1 0 4.051997 -2.357541 0.733968 52 8 0 2.659661 -0.948932 1.092843 53 8 0 4.808062 -0.482338 0.318976 54 8 0 3.575450 -0.397522 -1.952322 55 1 0 4.529049 -0.178377 -1.886350 56 8 0 1.562662 -3.203516 -0.850330 57 1 0 1.358711 -3.110494 0.095602 58 6 0 0.796448 0.728797 1.263320 59 8 0 0.600136 0.564714 2.562181 60 8 0 0.096881 1.546043 0.676300 61 6 0 1.217391 -0.416689 3.431819 62 1 0 0.570292 -0.440637 4.308644 63 1 0 1.253145 -1.395129 2.957187 64 1 0 2.215303 -0.086717 3.724116 65 6 0 7.165042 -0.096808 0.371399 66 6 0 6.905494 1.968182 1.526567 67 6 0 5.719118 1.449593 2.357466 68 6 0 5.798094 -0.084576 2.503683 69 6 0 5.975296 -0.728852 1.115599 70 1 0 8.083141 -0.343795 0.915165 71 1 0 4.802519 1.698546 1.812846 72 1 0 6.666391 -0.338699 3.121347 73 1 0 6.129520 -1.811067 1.227024 74 1 0 6.764858 3.024566 1.275837 75 8 0 7.009265 1.316484 0.271032 76 8 0 8.054175 1.781063 2.328331 77 1 0 8.790532 2.280351 1.940433 78 8 0 5.641619 2.123141 3.593301 79 1 0 6.524980 2.066165 3.996530 80 8 0 4.675470 -0.638091 3.161638 81 1 0 3.903638 -0.493324 2.585314 82 6 0 7.290789 -0.618091 -1.062193 83 8 0 8.396972 -1.358991 -1.194684 84 8 0 6.499453 -0.416268 -1.962232 85 6 0 8.628020 -1.926530 -2.503031 86 1 0 8.710966 -1.131529 -3.247140 87 1 0 9.563561 -2.477400 -2.416462 88 1 0 7.807556 -2.594279 -2.776394 89 6 0 -3.130111 1.632841 -5.416670 90 1 0 -3.146954 1.268449 -6.442060 91 1 0 -4.108077 2.026408 -5.129990 92 1 0 -2.367564 2.402826 -5.286623 93 19 0 -2.485781 1.820800 0.079024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943937 0.0243918 0.0219442 Leave Link 202 at Thu Oct 23 12:06:00 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2419239422 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:06:00 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= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:06:03 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:06:03 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000036 0.000086 -0.000015 Rot= 1.000000 0.000006 -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 Thu Oct 23 12:06:05 2014, MaxMem= 1048576000 cpu: 17.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542165932 DIIS: error= 2.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542165932 IErMin= 1 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.75D-04 OVMax= 2.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 E= -3496.07542501163 Delta-E= -0.000003352308 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542501163 IErMin= 2 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-01 0.107D+01 Coeff: -0.658D-01 0.107D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=2.58D-05 DE=-3.35D-06 OVMax= 4.08D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542502634 Delta-E= -0.000000014708 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542502634 IErMin= 2 ErrMin= 3.41D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.614D+00 0.432D+00 Coeff: -0.459D-01 0.614D+00 0.432D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=2.03D-05 DE=-1.47D-08 OVMax= 4.21D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.09D+00 4.99D-01 E= -3496.07542505091 Delta-E= -0.000000024567 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542505091 IErMin= 4 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.201D+00 0.257D+00 0.559D+00 Coeff: -0.165D-01 0.201D+00 0.257D+00 0.559D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=8.96D-06 DE=-2.46D-08 OVMax= 1.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.56D-08 CP: 1.00D+00 1.09D+00 5.58D-01 6.71D-01 E= -3496.07542505315 Delta-E= -0.000000002239 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542505315 IErMin= 5 ErrMin= 8.55D-07 ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.597D-01 0.118D+00 0.366D+00 0.462D+00 Coeff: -0.535D-02 0.597D-01 0.118D+00 0.366D+00 0.462D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=4.14D-06 DE=-2.24D-09 OVMax= 5.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.09D+00 5.68D-01 7.40D-01 5.94D-01 E= -3496.07542505365 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542505365 IErMin= 6 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-03 0.676D-03 0.229D-01 0.104D+00 0.222D+00 0.651D+00 Coeff: -0.340D-03 0.676D-03 0.229D-01 0.104D+00 0.222D+00 0.651D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.69D-09 MaxDP=1.01D-06 DE=-4.98D-10 OVMax= 1.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 1.09D+00 5.73D-01 7.51D-01 6.32D-01 CP: 7.12D-01 E= -3496.07542505393 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 7.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3496.07542505393 IErMin= 7 ErrMin= 7.46D-08 ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.580D-02 0.268D-02 0.288D-01 0.926D-01 0.399D+00 Coeff-Com: 0.483D+00 Coeff: 0.321D-03-0.580D-02 0.268D-02 0.288D-01 0.926D-01 0.399D+00 Coeff: 0.483D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=4.47D-07 DE=-2.86D-10 OVMax= 4.55D-07 SCF Done: E(RB3LYP) = -3496.07542505 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0075 KE= 3.470082252618D+03 PE=-2.577085107335D+04 EE= 1.000545147174D+04 Leave Link 502 at Thu Oct 23 12:08:50 2014, MaxMem= 1048576000 cpu: 1310.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:08:51 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:08:51 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 Thu Oct 23 12:10:03 2014, MaxMem= 1048576000 cpu: 577.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89591709D+00 5.91691454D-01-2.28869908D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006218 0.000000978 0.000000498 2 6 -0.000010416 -0.000006511 -0.000000542 3 6 0.000000109 0.000006773 -0.000001952 4 6 0.000003754 0.000005810 -0.000000708 5 6 -0.000003058 -0.000001074 -0.000000291 6 1 -0.000000967 -0.000000941 0.000001959 7 1 -0.000002649 -0.000000515 0.000002336 8 1 0.000002609 0.000002076 -0.000001059 9 1 0.000004565 -0.000000772 0.000005795 10 8 0.000003091 0.000002073 -0.000001629 11 8 0.000009996 0.000007203 -0.000007556 12 8 -0.000007214 -0.000003659 0.000002265 13 1 0.000004355 -0.000002204 -0.000003208 14 8 0.000006157 -0.000008949 0.000002663 15 1 -0.000006056 0.000005297 -0.000000308 16 6 -0.000002418 0.000028617 -0.000010197 17 8 0.000000460 0.000001869 0.000010256 18 8 0.000006345 -0.000002292 0.000002996 19 6 0.000001506 -0.000002993 0.000001469 20 1 0.000000948 0.000006740 -0.000000933 21 1 -0.000000612 0.000005030 -0.000000752 22 1 0.000001488 0.000002216 -0.000002006 23 6 0.000007047 0.000007196 -0.000005519 24 6 0.000008013 0.000007244 -0.000015063 25 6 -0.000006764 -0.000001725 0.000006126 26 6 -0.000001469 -0.000000781 0.000005752 27 6 -0.000009757 -0.000008154 0.000003146 28 1 -0.000002677 -0.000002035 0.000002503 29 1 0.000000881 -0.000000665 0.000002076 30 1 -0.000000933 -0.000001726 0.000003855 31 1 0.000000623 -0.000000622 0.000002600 32 1 -0.000002967 -0.000003160 0.000004158 33 8 -0.000003066 -0.000011633 0.000010502 34 8 -0.000006966 0.000006520 0.000014702 35 8 0.000004309 -0.000004458 0.000003018 36 1 -0.000002254 0.000000396 0.000002636 37 8 0.000004503 0.000000184 0.000002211 38 1 -0.000001498 -0.000000401 0.000004630 39 6 -0.000001723 -0.000008779 -0.000002785 40 8 0.000001175 -0.000000408 0.000000463 41 8 0.000000871 0.000000767 -0.000000571 42 6 -0.000000788 -0.000003857 -0.000004465 43 6 -0.000019045 0.000007822 0.000015728 44 6 0.000001786 -0.000004076 -0.000009335 45 6 -0.000004695 0.000002472 0.000002972 46 6 0.000009631 -0.000005658 -0.000010530 47 1 0.000001446 -0.000000937 -0.000001574 48 1 -0.000000837 -0.000000368 0.000004078 49 1 0.000000170 -0.000001741 -0.000000057 50 1 -0.000000045 0.000000509 0.000002818 51 1 0.000000855 -0.000003638 -0.000002331 52 8 0.000015588 0.000006554 -0.000010595 53 8 0.000006097 -0.000006868 0.000001717 54 8 -0.000003720 0.000001598 0.000005644 55 1 0.000001611 -0.000005280 -0.000000288 56 8 0.000001523 -0.000003611 0.000003666 57 1 -0.000003477 0.000000599 0.000001287 58 6 -0.000014821 0.000007286 0.000002460 59 8 0.000002498 -0.000005969 -0.000006275 60 8 0.000008785 -0.000003224 0.000001449 61 6 -0.000006191 0.000000799 -0.000000975 62 1 0.000002267 0.000004418 0.000000922 63 1 0.000000984 0.000005074 0.000003191 64 1 0.000004959 0.000004528 -0.000000305 65 6 0.000005039 -0.000034792 -0.000002710 66 6 0.000005684 -0.000003430 -0.000007698 67 6 -0.000001374 -0.000005394 -0.000002687 68 6 0.000004930 0.000009396 -0.000003363 69 6 -0.000005147 0.000006788 -0.000010058 70 1 -0.000003120 0.000005294 -0.000000225 71 1 0.000002791 0.000003868 -0.000004017 72 1 0.000000767 0.000002008 -0.000002112 73 1 -0.000000487 -0.000000906 0.000004397 74 1 -0.000000064 0.000001679 -0.000004207 75 8 -0.000002430 0.000025283 -0.000002940 76 8 -0.000002464 0.000002010 -0.000002123 77 1 0.000001130 -0.000000468 -0.000005833 78 8 -0.000001583 0.000000247 0.000001678 79 1 0.000002516 0.000005326 -0.000004770 80 8 0.000000214 -0.000001001 0.000006036 81 1 -0.000001017 0.000001804 -0.000003186 82 6 0.000009685 0.000006176 0.000006467 83 8 -0.000010403 -0.000001343 -0.000001765 84 8 0.000001348 -0.000004142 -0.000008601 85 6 0.000002070 -0.000002796 -0.000001611 86 1 -0.000001851 -0.000003098 -0.000000689 87 1 -0.000001063 -0.000002624 -0.000000580 88 1 -0.000000696 -0.000004023 0.000000862 89 6 -0.000004234 -0.000007240 -0.000000122 90 1 -0.000001261 -0.000005399 0.000000200 91 1 -0.000000120 -0.000003016 -0.000000225 92 1 -0.000000349 -0.000004020 -0.000001695 93 19 -0.000008648 -0.000005150 0.000008841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034792 RMS 0.000005813 Leave Link 716 at Thu Oct 23 12:10:03 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 0.000021692 RMS 0.000002563 Search for a local minimum. Step number 66 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25630D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -5.73D-08 DEPred=-3.90D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.87D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 1 ITU= 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 0 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00077 0.00102 0.00144 0.00268 Eigenvalues --- 0.00326 0.00360 0.00404 0.00455 0.00535 Eigenvalues --- 0.00640 0.00676 0.00743 0.00818 0.00941 Eigenvalues --- 0.01037 0.01198 0.01221 0.01284 0.01341 Eigenvalues --- 0.01380 0.01419 0.01479 0.01513 0.01576 Eigenvalues --- 0.01586 0.01600 0.01620 0.01654 0.01691 Eigenvalues --- 0.01708 0.01784 0.01876 0.01951 0.02039 Eigenvalues --- 0.02173 0.02250 0.02309 0.02528 0.02605 Eigenvalues --- 0.02718 0.02765 0.02966 0.02996 0.03133 Eigenvalues --- 0.03467 0.03491 0.03631 0.03775 0.03948 Eigenvalues --- 0.04051 0.04121 0.04301 0.04426 0.04477 Eigenvalues --- 0.04577 0.04631 0.04719 0.04766 0.04817 Eigenvalues --- 0.04838 0.04884 0.04950 0.04960 0.05034 Eigenvalues --- 0.05088 0.05161 0.05211 0.05311 0.05434 Eigenvalues --- 0.05528 0.05563 0.05597 0.05677 0.05719 Eigenvalues --- 0.05826 0.05893 0.06077 0.06128 0.06239 Eigenvalues --- 0.06346 0.06493 0.06543 0.06622 0.06761 Eigenvalues --- 0.06831 0.07011 0.07043 0.07101 0.07127 Eigenvalues --- 0.07140 0.07224 0.07344 0.07479 0.07508 Eigenvalues --- 0.07676 0.07712 0.07751 0.07948 0.08030 Eigenvalues --- 0.08153 0.08258 0.08498 0.08820 0.08828 Eigenvalues --- 0.09195 0.09629 0.10054 0.10316 0.10360 Eigenvalues --- 0.10382 0.10504 0.10787 0.10803 0.10950 Eigenvalues --- 0.11209 0.11242 0.11581 0.12153 0.12678 Eigenvalues --- 0.12777 0.13331 0.13603 0.14055 0.14507 Eigenvalues --- 0.14787 0.15163 0.15321 0.15521 0.15878 Eigenvalues --- 0.15933 0.15958 0.15993 0.16002 0.16004 Eigenvalues --- 0.16012 0.16015 0.16030 0.16033 0.16067 Eigenvalues --- 0.16076 0.16115 0.16155 0.16308 0.16475 Eigenvalues --- 0.16803 0.17009 0.17090 0.17555 0.17571 Eigenvalues --- 0.18181 0.18342 0.18784 0.18932 0.19469 Eigenvalues --- 0.19801 0.20023 0.20514 0.20570 0.20961 Eigenvalues --- 0.21192 0.22078 0.22410 0.23283 0.23858 Eigenvalues --- 0.24619 0.25007 0.25020 0.25084 0.25214 Eigenvalues --- 0.25284 0.25558 0.25903 0.26049 0.26253 Eigenvalues --- 0.26460 0.26554 0.26746 0.26816 0.26982 Eigenvalues --- 0.27263 0.27405 0.27750 0.28259 0.28816 Eigenvalues --- 0.29048 0.29293 0.29737 0.29994 0.30540 Eigenvalues --- 0.31241 0.31342 0.31454 0.31467 0.31529 Eigenvalues --- 0.31578 0.31640 0.31646 0.31754 0.31781 Eigenvalues --- 0.31821 0.31876 0.31932 0.31968 0.31982 Eigenvalues --- 0.32006 0.32038 0.32117 0.32183 0.32831 Eigenvalues --- 0.33745 0.33785 0.34019 0.34145 0.34180 Eigenvalues --- 0.34193 0.34222 0.34226 0.34235 0.34270 Eigenvalues --- 0.34377 0.34390 0.34452 0.34470 0.35155 Eigenvalues --- 0.36316 0.37674 0.38049 0.39450 0.39983 Eigenvalues --- 0.40316 0.40547 0.40924 0.41263 0.41833 Eigenvalues --- 0.42258 0.42717 0.42890 0.43087 0.43325 Eigenvalues --- 0.43616 0.44059 0.44570 0.44771 0.45191 Eigenvalues --- 0.45283 0.45608 0.45672 0.46029 0.46559 Eigenvalues --- 0.49200 0.49264 0.51887 0.53584 0.53889 Eigenvalues --- 0.54402 0.54913 0.56021 0.56381 0.56943 Eigenvalues --- 0.57401 0.57660 0.57935 0.57946 0.58108 Eigenvalues --- 0.58179 0.68566 0.82277 0.90351 0.95126 Eigenvalues --- 0.96733 0.97838 1.01198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-8.43766155D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.77D-07 SmlDif= 1.00D-05 RMS Error= 0.9407441308D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42627 -0.11140 -0.55655 0.15098 0.09070 Iteration 1 RMS(Cart)= 0.00073812 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 3.73D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58884 0.00000 0.00002 0.00000 0.00002 2.58887 R3 2.85256 0.00000 -0.00002 0.00001 -0.00001 2.85256 R4 2.89706 0.00000 0.00000 0.00000 0.00000 2.89706 R5 2.06640 0.00000 0.00000 0.00000 -0.00001 2.06640 R6 2.69880 0.00000 0.00000 0.00001 0.00001 2.69881 R7 2.65934 0.00001 0.00001 0.00000 0.00001 2.65935 R8 2.89795 0.00000 -0.00001 0.00000 -0.00001 2.89794 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R10 2.69549 -0.00001 0.00000 -0.00001 -0.00001 2.69548 R11 2.84767 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3.04609 0.00000 0.00000 -0.00001 -0.00001 3.04607 D294 3.07568 0.00000 -0.00010 -0.00002 -0.00012 3.07556 D295 -1.15550 0.00000 -0.00006 -0.00001 -0.00008 -1.15558 D296 0.96966 0.00000 -0.00004 -0.00001 -0.00005 0.96961 D297 1.05422 0.00000 -0.00010 -0.00002 -0.00012 1.05410 D298 3.10623 0.00000 -0.00007 -0.00001 -0.00008 3.10615 D299 -1.05180 0.00000 -0.00004 -0.00001 -0.00005 -1.05185 D300 1.14810 0.00000 0.00016 0.00008 0.00024 1.14834 D301 -1.00235 0.00000 0.00019 0.00007 0.00025 -1.00210 D302 -3.05234 0.00000 0.00016 0.00008 0.00024 -3.05210 D303 3.13012 0.00000 0.00006 0.00003 0.00009 3.13021 D304 0.00610 0.00000 0.00006 0.00001 0.00006 0.00616 D305 1.04470 0.00000 -0.00013 -0.00008 -0.00021 1.04449 D306 3.13249 0.00000 -0.00013 -0.00008 -0.00020 3.13229 D307 -1.06271 0.00000 -0.00013 -0.00008 -0.00022 -1.06293 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003730 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-2.613731D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:10:04 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.156012 0.833910 1.513188 2 6 0 -5.305246 -0.125460 -0.484809 3 6 0 -6.016018 0.989588 -1.260521 4 6 0 -7.389981 1.216685 -0.618378 5 6 0 -7.266104 1.249283 0.883091 6 1 0 -6.184162 0.668956 -2.296201 7 1 0 -7.780424 2.180415 -0.976065 8 1 0 -8.100109 1.624571 1.465188 9 1 0 -5.880070 -1.055669 -0.488130 10 8 0 -5.078318 0.295481 0.860897 11 8 0 -3.987952 -0.314219 -0.942533 12 8 0 -5.255080 2.194849 -1.206705 13 1 0 -4.634043 2.190322 -1.955678 14 8 0 -8.197876 0.135483 -1.091807 15 1 0 -9.014876 0.103320 -0.569328 16 6 0 -5.933759 0.784970 3.005443 17 8 0 -6.575283 1.667207 3.799935 18 8 0 -5.235444 -0.072443 3.489872 19 6 0 -6.924676 3.005405 3.408913 20 1 0 -8.004087 3.078162 3.247786 21 1 0 -6.645313 3.647298 4.246915 22 1 0 -6.395697 3.320145 2.506252 23 6 0 -2.384075 -0.654729 -2.593078 24 6 0 -1.408252 -1.352809 -0.482123 25 6 0 -1.882607 -2.735236 -0.944287 26 6 0 -3.347423 -2.649905 -1.462657 27 6 0 -3.679673 -1.234376 -1.989141 28 1 0 -1.944041 -1.367387 -3.295980 29 1 0 -1.870522 -3.393730 -0.061972 30 1 0 -3.408525 -3.342257 -2.314401 31 1 0 -4.489223 -1.281001 -2.726779 32 1 0 -2.041306 -1.036074 0.355934 33 8 0 -1.485354 -0.374620 -1.519420 34 8 0 -0.091064 -1.394945 0.032806 35 8 0 -1.073483 -3.239136 -1.986155 36 1 0 -0.174098 -3.405712 -1.623751 37 8 0 -4.308649 -2.944868 -0.469112 38 1 0 -4.271836 -3.893122 -0.267952 39 6 0 -2.664393 0.666241 -3.304301 40 8 0 -2.803302 0.474672 -4.608993 41 8 0 -2.799370 1.745845 -2.745557 42 6 0 1.813082 -0.029652 0.394495 43 6 0 3.764331 -1.404497 0.279734 44 6 0 3.362676 -1.577428 -1.211567 45 6 0 1.870699 -1.900543 -1.354305 46 6 0 1.006230 -0.795813 -0.672831 47 1 0 2.424384 0.731587 -0.100413 48 1 0 3.945760 -2.418201 -1.614439 49 1 0 1.640620 -1.934471 -2.421731 50 1 0 0.644463 -0.089554 -1.413582 51 1 0 4.051667 -2.357149 0.734322 52 8 0 2.659460 -0.948293 1.092721 53 8 0 4.808027 -0.482054 0.319296 54 8 0 3.575878 -0.397397 -1.952256 55 1 0 4.529546 -0.178550 -1.886280 56 8 0 1.562678 -3.203237 -0.850642 57 1 0 1.358302 -3.110191 0.095197 58 6 0 0.796190 0.729319 1.262688 59 8 0 0.599543 0.565151 2.561494 60 8 0 0.096812 1.546642 0.675545 61 6 0 1.216409 -0.416463 3.431192 62 1 0 0.569139 -0.440297 4.307894 63 1 0 1.251988 -1.394873 2.956492 64 1 0 2.214351 -0.086768 3.723686 65 6 0 7.165209 -0.097489 0.371744 66 6 0 6.906400 1.968118 1.526037 67 6 0 5.719715 1.450388 2.357013 68 6 0 5.798002 -0.083754 2.503855 69 6 0 5.975129 -0.728709 1.116065 70 1 0 8.083142 -0.344571 0.915740 71 1 0 4.803276 1.699510 1.812203 72 1 0 6.666059 -0.338006 3.121799 73 1 0 6.128869 -1.810938 1.228026 74 1 0 6.766279 3.024465 1.274861 75 8 0 7.010001 1.315866 0.270765 76 8 0 8.054925 1.780792 2.327983 77 1 0 8.791558 2.279542 1.939912 78 8 0 5.642381 2.124454 3.592573 79 1 0 6.525690 2.067302 3.995892 80 8 0 4.674987 -0.636502 3.161809 81 1 0 3.903393 -0.491806 2.585146 82 6 0 7.290991 -0.619304 -1.061641 83 8 0 8.397126 -1.360329 -1.193809 84 8 0 6.499733 -0.417740 -1.961810 85 6 0 8.628262 -1.928267 -2.501966 86 1 0 8.711132 -1.133503 -3.246336 87 1 0 9.563860 -2.479009 -2.415198 88 1 0 7.807878 -2.596201 -2.775122 89 6 0 -3.130323 1.633652 -5.416499 90 1 0 -3.147227 1.269397 -6.441936 91 1 0 -4.108284 2.027131 -5.129684 92 1 0 -2.367811 2.403669 -5.286418 93 19 0 -2.486217 1.820789 0.079267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943983 0.0243909 0.0219433 Leave Link 202 at Thu Oct 23 12:10:04 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. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2279809143 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:10:04 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= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:10:07 2014, MaxMem= 1048576000 cpu: 23.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:10:07 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000054 0.000071 -0.000025 Rot= 1.000000 0.000005 -0.000004 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:10:09 2014, MaxMem= 1048576000 cpu: 18.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542301180 DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542301180 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.36D-04 OVMax= 1.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 E= -3496.07542506732 Delta-E= -0.000002055520 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542506732 IErMin= 2 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.13D-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= 0.188 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=1.81D-05 DE=-2.06D-06 OVMax= 4.25D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542507578 Delta-E= -0.000000008455 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542507578 IErMin= 2 ErrMin= 2.59D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.616D+00 0.430D+00 Coeff: -0.457D-01 0.616D+00 0.430D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.74D-05 DE=-8.45D-09 OVMax= 4.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.09D+00 5.07D-01 E= -3496.07542509053 Delta-E= -0.000000014756 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542509053 IErMin= 4 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.197D+00 0.245D+00 0.574D+00 Coeff: -0.161D-01 0.197D+00 0.245D+00 0.574D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=6.79D-06 DE=-1.48D-08 OVMax= 1.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.09D+00 5.65D-01 6.86D-01 E= -3496.07542509232 Delta-E= -0.000000001786 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542509232 IErMin= 5 ErrMin= 7.10D-07 ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.589D-01 0.112D+00 0.385D+00 0.449D+00 Coeff: -0.526D-02 0.589D-01 0.112D+00 0.385D+00 0.449D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=3.49D-06 DE=-1.79D-09 OVMax= 5.35D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.09D+00 5.70D-01 7.61D-01 5.77D-01 E= -3496.07542509268 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542509268 IErMin= 6 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.122D-02 0.222D-01 0.112D+00 0.220D+00 0.645D+00 Coeff: -0.378D-03 0.122D-02 0.222D-01 0.112D+00 0.220D+00 0.645D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=8.14D-07 DE=-3.55D-10 OVMax= 9.57D-07 SCF Done: E(RB3LYP) = -3496.07542509 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0075 KE= 3.470082162877D+03 PE=-2.577082370629D+04 EE= 1.000543813741D+04 Leave Link 502 at Thu Oct 23 12:12:34 2014, MaxMem= 1048576000 cpu: 1150.1 (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 12:12:34 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:12:34 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:13:47 2014, MaxMem= 1048576000 cpu: 577.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89766548D+00 5.90152328D-01-2.28843752D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001727 0.000000317 -0.000004214 2 6 -0.000007272 -0.000005565 -0.000002435 3 6 0.000001827 0.000008306 0.000000884 4 6 0.000000092 0.000000484 -0.000003747 5 6 0.000001028 0.000001803 0.000001546 6 1 -0.000000977 -0.000000768 0.000001037 7 1 -0.000001263 0.000000442 0.000001674 8 1 0.000001423 0.000002489 0.000001410 9 1 0.000004193 -0.000001361 0.000006208 10 8 0.000000352 0.000004438 0.000000917 11 8 0.000006677 0.000001263 -0.000004161 12 8 -0.000007961 -0.000004714 0.000002095 13 1 0.000002408 -0.000002533 -0.000004883 14 8 0.000005963 -0.000004234 0.000004549 15 1 -0.000003964 0.000004851 -0.000000481 16 6 0.000004298 0.000015757 0.000000123 17 8 -0.000000908 -0.000004936 0.000004869 18 8 0.000005614 0.000002519 0.000001311 19 6 0.000003794 0.000004495 -0.000002935 20 1 0.000000831 0.000004657 -0.000001124 21 1 0.000000882 0.000004476 -0.000001237 22 1 -0.000001353 0.000005237 -0.000002453 23 6 0.000008962 0.000008884 -0.000002060 24 6 0.000003998 0.000014537 -0.000009180 25 6 -0.000004253 -0.000001972 0.000004284 26 6 -0.000003349 -0.000001376 0.000008994 27 6 -0.000010052 -0.000003570 0.000002401 28 1 -0.000002160 -0.000002546 0.000002006 29 1 -0.000000399 -0.000001342 0.000001820 30 1 -0.000000529 -0.000001561 0.000003161 31 1 0.000000398 -0.000000954 0.000002232 32 1 -0.000003193 -0.000003304 0.000003431 33 8 -0.000001812 -0.000019328 0.000003952 34 8 0.000003018 0.000010593 0.000003007 35 8 0.000004180 -0.000004651 0.000002991 36 1 -0.000001529 -0.000001700 0.000003239 37 8 0.000005427 0.000001018 0.000001081 38 1 -0.000001784 0.000000340 0.000004490 39 6 0.000000878 -0.000010881 -0.000002116 40 8 0.000001040 -0.000003172 0.000002213 41 8 -0.000000337 0.000002747 0.000000885 42 6 0.000006397 -0.000000202 0.000002277 43 6 -0.000006636 0.000018496 0.000020010 44 6 -0.000004187 -0.000006289 -0.000008389 45 6 -0.000000065 -0.000003459 0.000003955 46 6 -0.000008576 -0.000010954 -0.000003012 47 1 -0.000000160 -0.000001662 -0.000001454 48 1 -0.000000465 -0.000000805 0.000003052 49 1 0.000000172 -0.000001175 -0.000000476 50 1 0.000000576 0.000001367 0.000001480 51 1 0.000000886 -0.000002734 -0.000001437 52 8 0.000005547 0.000002564 -0.000006885 53 8 0.000006860 -0.000016586 -0.000005174 54 8 0.000000618 0.000001215 0.000000992 55 1 0.000000230 -0.000001015 -0.000001820 56 8 -0.000000050 -0.000000408 0.000002170 57 1 -0.000003622 0.000001300 0.000001354 58 6 -0.000015002 0.000013256 -0.000003595 59 8 0.000004525 -0.000008432 -0.000002977 60 8 0.000010635 -0.000007254 0.000006139 61 6 -0.000009011 0.000005330 -0.000003621 62 1 0.000001929 0.000004232 0.000000342 63 1 0.000002433 0.000003720 0.000002309 64 1 0.000005101 0.000004469 -0.000000033 65 6 0.000005604 -0.000006723 -0.000005236 66 6 0.000007985 -0.000004396 -0.000011813 67 6 -0.000002867 -0.000008729 -0.000004414 68 6 0.000001292 0.000007565 -0.000000883 69 6 -0.000014386 0.000004780 -0.000002003 70 1 -0.000002472 0.000002559 -0.000000879 71 1 0.000002594 0.000004390 -0.000004802 72 1 0.000001807 0.000001649 -0.000002549 73 1 0.000001870 -0.000000859 0.000000997 74 1 -0.000000798 0.000001609 -0.000003230 75 8 0.000000402 0.000010418 0.000002392 76 8 -0.000003354 0.000003167 -0.000003263 77 1 0.000000662 -0.000000210 -0.000005011 78 8 -0.000000847 0.000002686 0.000003443 79 1 0.000002684 0.000004662 -0.000004516 80 8 0.000002842 -0.000000569 0.000002397 81 1 -0.000000784 0.000002222 -0.000002105 82 6 0.000009221 -0.000002800 0.000007415 83 8 -0.000009311 0.000000179 -0.000002627 84 8 0.000000205 -0.000002284 -0.000008484 85 6 0.000001647 -0.000003933 -0.000001834 86 1 -0.000001650 -0.000003085 -0.000000623 87 1 -0.000001012 -0.000002709 -0.000000504 88 1 -0.000000729 -0.000003642 0.000000813 89 6 -0.000004595 -0.000004139 -0.000001566 90 1 -0.000001110 -0.000005655 0.000000226 91 1 -0.000000097 -0.000003524 -0.000000360 92 1 -0.000000339 -0.000004414 -0.000001483 93 19 -0.000005059 -0.000002373 0.000009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020010 RMS 0.000005002 Leave Link 716 at Thu Oct 23 12:13:47 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 0.000014794 RMS 0.000002208 Search for a local minimum. Step number 67 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22079D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -3.87D-08 DEPred=-2.61D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.91D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 0 ITU= 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 1 ITU= 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00041 0.00073 0.00097 0.00139 0.00236 Eigenvalues --- 0.00337 0.00357 0.00398 0.00456 0.00530 Eigenvalues --- 0.00621 0.00680 0.00734 0.00825 0.00938 Eigenvalues --- 0.00991 0.01174 0.01217 0.01282 0.01344 Eigenvalues --- 0.01396 0.01429 0.01491 0.01513 0.01538 Eigenvalues --- 0.01577 0.01592 0.01617 0.01658 0.01703 Eigenvalues --- 0.01712 0.01790 0.01878 0.01951 0.02021 Eigenvalues --- 0.02184 0.02253 0.02309 0.02500 0.02574 Eigenvalues --- 0.02732 0.02809 0.02945 0.02990 0.03131 Eigenvalues --- 0.03430 0.03479 0.03674 0.03792 0.03950 Eigenvalues --- 0.04047 0.04123 0.04308 0.04423 0.04471 Eigenvalues --- 0.04590 0.04633 0.04709 0.04770 0.04826 Eigenvalues --- 0.04838 0.04902 0.04956 0.04961 0.05053 Eigenvalues --- 0.05078 0.05160 0.05225 0.05319 0.05456 Eigenvalues --- 0.05514 0.05550 0.05602 0.05680 0.05715 Eigenvalues --- 0.05829 0.05898 0.06073 0.06132 0.06240 Eigenvalues --- 0.06346 0.06540 0.06544 0.06611 0.06771 Eigenvalues --- 0.06828 0.07017 0.07039 0.07098 0.07126 Eigenvalues --- 0.07136 0.07212 0.07328 0.07416 0.07506 Eigenvalues --- 0.07559 0.07685 0.07790 0.07959 0.08005 Eigenvalues --- 0.08167 0.08243 0.08507 0.08792 0.08823 Eigenvalues --- 0.09210 0.09611 0.10046 0.10310 0.10360 Eigenvalues --- 0.10373 0.10517 0.10787 0.10802 0.10967 Eigenvalues --- 0.11227 0.11277 0.11563 0.12153 0.12666 Eigenvalues --- 0.12790 0.13318 0.13614 0.14038 0.14538 Eigenvalues --- 0.14869 0.15168 0.15320 0.15572 0.15889 Eigenvalues --- 0.15929 0.15982 0.15994 0.16002 0.16006 Eigenvalues --- 0.16011 0.16020 0.16031 0.16059 0.16071 Eigenvalues --- 0.16101 0.16108 0.16158 0.16293 0.16469 Eigenvalues --- 0.16866 0.17072 0.17107 0.17548 0.17577 Eigenvalues --- 0.18198 0.18348 0.18859 0.18965 0.19523 Eigenvalues --- 0.19885 0.20030 0.20499 0.20585 0.20977 Eigenvalues --- 0.21196 0.22087 0.22342 0.23293 0.23991 Eigenvalues --- 0.24622 0.25006 0.25020 0.25111 0.25239 Eigenvalues --- 0.25283 0.25569 0.25909 0.26066 0.26263 Eigenvalues --- 0.26509 0.26596 0.26734 0.26773 0.27019 Eigenvalues --- 0.27295 0.27402 0.27808 0.28618 0.28761 Eigenvalues --- 0.29152 0.29428 0.29755 0.30039 0.30560 Eigenvalues --- 0.31262 0.31368 0.31457 0.31475 0.31550 Eigenvalues --- 0.31583 0.31642 0.31644 0.31769 0.31786 Eigenvalues --- 0.31831 0.31875 0.31934 0.31967 0.31988 Eigenvalues --- 0.31999 0.32038 0.32113 0.32212 0.32841 Eigenvalues --- 0.33729 0.33802 0.34016 0.34151 0.34171 Eigenvalues --- 0.34195 0.34223 0.34225 0.34235 0.34267 Eigenvalues --- 0.34378 0.34400 0.34451 0.34466 0.34908 Eigenvalues --- 0.35398 0.37696 0.37939 0.39632 0.40016 Eigenvalues --- 0.40254 0.40540 0.41000 0.41444 0.41836 Eigenvalues --- 0.42623 0.42745 0.42957 0.43097 0.43329 Eigenvalues --- 0.43630 0.44101 0.44553 0.44798 0.45167 Eigenvalues --- 0.45432 0.45635 0.45704 0.45961 0.46774 Eigenvalues --- 0.49251 0.49345 0.51940 0.53574 0.53906 Eigenvalues --- 0.54292 0.54924 0.55927 0.56408 0.56952 Eigenvalues --- 0.57449 0.57695 0.57901 0.57951 0.58110 Eigenvalues --- 0.58173 0.68293 0.82377 0.90242 0.95130 Eigenvalues --- 0.96740 0.97900 1.01070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.03069775D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.32D-07 SmlDif= 1.00D-05 RMS Error= 0.8039869724D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.57745 -0.34735 -0.46293 0.17537 0.05746 Iteration 1 RMS(Cart)= 0.00049137 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.62D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58887 0.00000 0.00001 0.00000 0.00002 2.58888 R3 2.85256 0.00000 0.00000 0.00000 0.00000 2.85256 R4 2.89706 0.00000 0.00001 0.00000 0.00001 2.89706 R5 2.06640 0.00000 0.00000 0.00000 -0.00001 2.06639 R6 2.69881 0.00000 0.00001 0.00001 0.00002 2.69883 R7 2.65935 0.00000 0.00001 0.00000 0.00001 2.65937 R8 2.89794 0.00000 -0.00001 0.00000 -0.00001 2.89793 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R10 2.69548 -0.00001 -0.00001 -0.00002 -0.00002 2.69546 R11 2.84767 0.00000 0.00000 0.00001 0.00000 2.84768 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70292 0.00000 0.00002 -0.00001 0.00001 2.70293 R14 2.04862 0.00000 0.00000 0.00000 -0.00001 2.04862 R15 5.87231 0.00000 -0.00057 -0.00042 -0.00099 5.87132 R16 2.69716 0.00000 0.00001 -0.00001 0.00000 2.69716 R17 5.29715 0.00000 -0.00021 0.00001 -0.00021 5.29694 R18 1.83864 0.00000 0.00000 0.00000 0.00001 1.83865 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28139 0.00000 0.00001 0.00000 0.00001 2.28140 R22 2.71605 0.00000 -0.00002 0.00001 -0.00001 2.71604 R23 10.45130 0.00000 -0.00053 -0.00056 -0.00110 10.45020 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 9.14564 0.00000 0.00004 -0.00004 0.00000 9.14564 R28 2.91490 0.00001 0.00001 0.00001 0.00002 2.91492 R29 2.06628 0.00000 0.00000 0.00000 -0.00001 2.06627 R30 2.69834 0.00000 0.00002 -0.00001 0.00001 2.69835 R31 2.88416 0.00000 0.00000 -0.00001 -0.00001 2.88414 R32 2.89672 0.00000 -0.00001 0.00000 0.00000 2.89672 R33 2.07304 0.00000 0.00001 0.00000 0.00001 2.07304 R34 2.69826 -0.00001 -0.00001 -0.00001 -0.00002 2.69824 R35 2.67375 0.00000 0.00001 0.00000 0.00001 2.67376 R36 2.94074 0.00000 0.00000 0.00000 0.00000 2.94074 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66852 0.00000 0.00001 0.00000 0.00001 2.66853 R39 2.92224 0.00000 0.00000 0.00001 0.00001 2.92225 R40 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R41 2.67120 0.00000 0.00000 0.00000 0.00000 2.67120 R42 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R43 5.46956 0.00000 -0.00001 0.00005 0.00005 5.46960 R44 2.71288 -0.00001 0.00006 0.00000 0.00005 2.71294 R45 1.85922 0.00000 -0.00001 0.00000 0.00000 1.85922 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31131 0.00000 0.00000 0.00000 0.00000 2.31131 R49 2.73993 0.00000 -0.00001 0.00000 -0.00001 2.73993 R50 2.91361 0.00000 -0.00002 0.00001 -0.00001 2.91360 R51 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R52 2.70421 0.00000 0.00000 -0.00001 -0.00002 2.70419 R53 2.90543 0.00000 0.00001 0.00000 0.00001 2.90544 R54 2.93681 0.00000 -0.00001 0.00001 0.00000 2.93682 R55 2.06729 0.00000 0.00001 0.00000 0.00000 2.06730 R56 2.73182 -0.00001 -0.00005 -0.00002 -0.00007 2.73175 R57 2.63328 -0.00001 0.00003 0.00000 0.00003 2.63331 R58 2.89737 0.00000 0.00001 0.00000 0.00000 2.89737 R59 2.07800 0.00000 0.00000 0.00000 -0.00001 2.07800 R60 2.66347 0.00000 -0.00001 0.00001 0.00000 2.66347 R61 2.94709 0.00000 -0.00002 0.00001 -0.00001 2.94708 R62 2.06446 0.00000 0.00000 0.00000 0.00000 2.06447 R63 2.70275 0.00000 0.00001 0.00000 0.00001 2.70276 R64 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R65 2.71082 -0.00001 -0.00001 -0.00001 -0.00002 2.71080 R66 1.85321 0.00000 0.00000 0.00000 0.00000 1.85322 R67 1.83706 0.00000 0.00000 0.00000 0.00000 1.83706 R68 2.50167 0.00000 0.00000 0.00000 0.00000 2.50167 R69 2.31588 -0.00001 0.00000 -0.00001 -0.00001 2.31588 R70 2.73878 -0.00001 0.00001 -0.00001 0.00000 2.73878 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R73 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 R74 2.90843 0.00001 -0.00003 0.00001 -0.00002 2.90840 R75 2.06973 0.00000 -0.00001 0.00000 -0.00001 2.06972 R76 2.69368 0.00001 0.00007 0.00000 0.00007 2.69375 R77 2.89240 0.00000 -0.00002 0.00000 -0.00002 2.89238 R78 2.90722 0.00000 -0.00001 0.00000 0.00000 2.90722 R79 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R80 2.68040 -0.00001 0.00001 -0.00001 0.00000 2.68040 R81 2.67068 0.00000 0.00000 0.00000 0.00000 2.67068 R82 2.91611 0.00000 -0.00001 -0.00001 -0.00002 2.91610 R83 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R84 2.66375 0.00001 0.00000 0.00001 0.00001 2.66375 R85 2.91122 0.00000 0.00001 0.00000 0.00001 2.91123 R86 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67221 0.00000 0.00001 0.00000 0.00001 2.67222 R88 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 0.00000 0.00000 0.00000 1.84075 R92 2.52837 -0.00001 0.00000 -0.00001 -0.00001 2.52836 R93 2.29664 0.00000 0.00000 0.00000 0.00001 2.29664 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15157 0.00000 -0.00001 -0.00001 -0.00001 2.15156 A2 2.20910 0.00000 0.00000 0.00003 0.00003 2.20913 A3 1.91998 0.00000 0.00000 -0.00002 -0.00002 1.91996 A4 1.95355 0.00000 0.00002 0.00002 0.00004 1.95359 A5 1.91354 0.00000 -0.00001 -0.00002 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0.00003 -0.00002 -3.11496 D275 1.06073 0.00000 -0.00003 0.00002 -0.00001 1.06072 D276 -2.90912 0.00000 -0.00009 0.00000 -0.00009 -2.90921 D277 -0.81246 0.00000 -0.00008 -0.00001 -0.00009 -0.81255 D278 1.22588 0.00000 -0.00009 0.00000 -0.00009 1.22579 D279 -0.89715 0.00000 0.00003 -0.00002 0.00001 -0.89714 D280 1.17622 0.00000 0.00006 -0.00001 0.00004 1.17627 D281 -3.05375 0.00000 0.00005 -0.00001 0.00005 -3.05370 D282 1.15236 0.00000 0.00003 -0.00002 0.00001 1.15238 D283 -3.05744 0.00000 0.00006 -0.00002 0.00004 -3.05740 D284 -1.00423 0.00000 0.00005 -0.00001 0.00005 -1.00418 D285 -3.07527 0.00000 0.00003 -0.00001 0.00002 -3.07525 D286 -1.00189 0.00000 0.00006 -0.00001 0.00005 -1.00184 D287 1.05132 0.00000 0.00006 0.00000 0.00006 1.05138 D288 -0.89846 0.00000 0.00007 0.00008 0.00015 -0.89831 D289 1.27502 0.00000 0.00006 0.00007 0.00014 1.27516 D290 -2.93161 0.00000 0.00006 0.00009 0.00015 -2.93146 D291 -1.13116 0.00000 -0.00003 0.00002 -0.00001 -1.13117 D292 0.92089 0.00000 -0.00001 0.00002 0.00001 0.92090 D293 3.04607 0.00000 0.00000 0.00001 0.00001 3.04609 D294 3.07556 0.00000 -0.00005 0.00002 -0.00003 3.07552 D295 -1.15558 0.00000 -0.00004 0.00002 -0.00001 -1.15559 D296 0.96961 0.00000 -0.00002 0.00001 -0.00001 0.96960 D297 1.05410 0.00000 -0.00005 0.00002 -0.00003 1.05407 D298 3.10615 0.00000 -0.00003 0.00002 -0.00001 3.10614 D299 -1.05185 0.00000 -0.00001 0.00001 0.00000 -1.05185 D300 1.14834 0.00000 0.00014 -0.00003 0.00011 1.14845 D301 -1.00210 0.00000 0.00013 -0.00002 0.00011 -1.00199 D302 -3.05210 0.00000 0.00013 -0.00003 0.00011 -3.05199 D303 3.13021 0.00000 0.00006 -0.00001 0.00005 3.13026 D304 0.00616 0.00000 0.00005 0.00002 0.00006 0.00623 D305 1.04449 0.00000 -0.00015 -0.00009 -0.00024 1.04425 D306 3.13229 0.00000 -0.00014 -0.00009 -0.00023 3.13206 D307 -1.06293 0.00000 -0.00015 -0.00009 -0.00024 -1.06317 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.905044D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:13:47 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155843 0.833762 1.513309 2 6 0 -5.305232 -0.125619 -0.484775 3 6 0 -6.016320 0.989273 -1.260434 4 6 0 -7.390225 1.216122 -0.618095 5 6 0 -7.266118 1.248861 0.883356 6 1 0 -6.184554 0.668585 -2.296082 7 1 0 -7.780951 2.179734 -0.975786 8 1 0 -8.100101 1.624045 1.465545 9 1 0 -5.879870 -1.055940 -0.487925 10 8 0 -5.078158 0.295467 0.860871 11 8 0 -3.987958 -0.314157 -0.942669 12 8 0 -5.255628 2.194680 -1.206733 13 1 0 -4.634433 2.190119 -1.955581 14 8 0 -8.197938 0.134686 -1.091314 15 1 0 -9.015123 0.102756 -0.569106 16 6 0 -5.933289 0.784993 3.005526 17 8 0 -6.574919 1.667034 3.800148 18 8 0 -5.234539 -0.072143 3.489837 19 6 0 -6.925053 3.005012 3.409060 20 1 0 -8.004478 3.077188 3.247764 21 1 0 -6.646188 3.647062 4.247106 22 1 0 -6.396087 3.320041 2.506489 23 6 0 -2.384016 -0.654405 -2.593159 24 6 0 -1.408213 -1.352725 -0.482282 25 6 0 -1.882435 -2.735120 -0.944676 26 6 0 -3.347268 -2.649791 -1.462990 27 6 0 -3.679604 -1.234224 -1.989337 28 1 0 -1.943894 -1.366926 -3.296140 29 1 0 -1.870290 -3.393760 -0.062472 30 1 0 -3.408381 -3.342065 -2.314796 31 1 0 -4.489129 -1.280826 -2.727002 32 1 0 -2.041346 -1.036223 0.355809 33 8 0 -1.485384 -0.374371 -1.519403 34 8 0 -0.091051 -1.394718 0.032734 35 8 0 -1.073296 -3.238813 -1.986638 36 1 0 -0.173926 -3.405489 -1.624243 37 8 0 -4.308431 -2.944890 -0.469424 38 1 0 -4.271607 -3.893171 -0.268389 39 6 0 -2.664414 0.666652 -3.304173 40 8 0 -2.803261 0.475288 -4.608900 41 8 0 -2.799492 1.746151 -2.745250 42 6 0 1.813010 -0.029322 0.394334 43 6 0 3.764230 -1.404247 0.279873 44 6 0 3.362731 -1.577285 -1.211461 45 6 0 1.870755 -1.900340 -1.354362 46 6 0 1.006245 -0.795600 -0.672968 47 1 0 2.424303 0.731917 -0.100581 48 1 0 3.945819 -2.418119 -1.614190 49 1 0 1.640814 -1.934246 -2.421819 50 1 0 0.644421 -0.089399 -1.413746 51 1 0 4.051446 -2.356892 0.734558 52 8 0 2.659372 -0.947853 1.092707 53 8 0 4.808031 -0.481903 0.319455 54 8 0 3.576093 -0.397321 -1.952211 55 1 0 4.529808 -0.178655 -1.886285 56 8 0 1.562637 -3.203032 -0.850738 57 1 0 1.357875 -3.109919 0.095012 58 6 0 0.796014 0.729604 1.262452 59 8 0 0.599131 0.565239 2.561198 60 8 0 0.096760 1.547029 0.675314 61 6 0 1.215837 -0.416495 3.430875 62 1 0 0.568458 -0.440370 4.307495 63 1 0 1.251414 -1.394856 2.956079 64 1 0 2.213767 -0.086894 3.723521 65 6 0 7.165321 -0.097904 0.371893 66 6 0 6.906913 1.968109 1.525599 67 6 0 5.720070 1.450880 2.356658 68 6 0 5.797990 -0.083233 2.503909 69 6 0 5.975048 -0.728624 1.116307 70 1 0 8.083151 -0.344999 0.916046 71 1 0 4.803717 1.700086 1.811742 72 1 0 6.665932 -0.337525 3.121995 73 1 0 6.128511 -1.810857 1.228622 74 1 0 6.767052 3.024422 1.274128 75 8 0 7.010425 1.315494 0.270507 76 8 0 8.055353 1.780737 2.327655 77 1 0 8.792136 2.279150 1.939436 78 8 0 5.642854 2.125278 3.592049 79 1 0 6.526170 2.068127 3.995352 80 8 0 4.674780 -0.635547 3.161910 81 1 0 3.903303 -0.490900 2.585075 82 6 0 7.291137 -0.620076 -1.061351 83 8 0 8.397190 -1.361257 -1.193279 84 8 0 6.499955 -0.418653 -1.961624 85 6 0 8.628376 -1.929486 -2.501301 86 1 0 8.711166 -1.134892 -3.245861 87 1 0 9.564023 -2.480123 -2.414405 88 1 0 7.808054 -2.597564 -2.774290 89 6 0 -3.130388 1.634367 -5.416214 90 1 0 -3.147419 1.270242 -6.441695 91 1 0 -4.108307 2.027819 -5.129222 92 1 0 -2.367855 2.404365 -5.286132 93 19 0 -2.486544 1.820714 0.079587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944028 0.0243905 0.0219430 Leave Link 202 at Thu Oct 23 12:13:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2412479284 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:13:47 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= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:13:50 2014, MaxMem= 1048576000 cpu: 22.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:13:50 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000053 0.000050 0.000009 Rot= 1.000000 0.000003 -0.000003 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 12:13:53 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542400266 DIIS: error= 1.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542400266 IErMin= 1 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.31D-04 OVMax= 1.53D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 E= -3496.07542510761 Delta-E= -0.000001104952 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542510761 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-01 0.106D+01 Coeff: -0.624D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.65D-05 DE=-1.10D-06 OVMax= 4.36D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542510853 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542510853 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.646D+00 0.402D+00 Coeff: -0.480D-01 0.646D+00 0.402D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.69D-05 DE=-9.19D-10 OVMax= 4.02D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 1.00D+00 1.09D+00 4.78D-01 E= -3496.07542512160 Delta-E= -0.000000013066 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542512160 IErMin= 4 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.213D+00 0.231D+00 0.573D+00 Coeff: -0.175D-01 0.213D+00 0.231D+00 0.573D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=5.44D-06 DE=-1.31D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.09D+00 5.33D-01 6.76D-01 E= -3496.07542512270 Delta-E= -0.000000001104 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542512270 IErMin= 5 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.606D-01 0.101D+00 0.373D+00 0.471D+00 Coeff: -0.551D-02 0.606D-01 0.101D+00 0.373D+00 0.471D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.58D-06 DE=-1.10D-09 OVMax= 2.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.53D-09 CP: 1.00D+00 1.09D+00 5.40D-01 7.50D-01 6.11D-01 E= -3496.07542512253 Delta-E= 0.000000000169 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3496.07542512270 IErMin= 6 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-03 0.179D-02 0.202D-01 0.110D+00 0.224D+00 0.645D+00 Coeff: -0.465D-03 0.179D-02 0.202D-01 0.110D+00 0.224D+00 0.645D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=6.67D-07 DE= 1.69D-10 OVMax= 8.47D-07 SCF Done: E(RB3LYP) = -3496.07542512 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0075 KE= 3.470082136593D+03 PE=-2.577085054039D+04 EE= 1.000545173074D+04 Leave Link 502 at Thu Oct 23 12:16:16 2014, MaxMem= 1048576000 cpu: 1139.5 (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 12:16:17 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:16:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:17:29 2014, MaxMem= 1048576000 cpu: 578.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.89953567D+00 5.89058429D-01-2.28847796D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004780 -0.000000635 -0.000004424 2 6 -0.000004630 -0.000002869 -0.000000694 3 6 0.000002692 0.000005141 0.000002197 4 6 -0.000002613 -0.000003865 -0.000005580 5 6 0.000002585 0.000002231 0.000001174 6 1 -0.000001017 -0.000001142 0.000000470 7 1 0.000000252 0.000000936 0.000000410 8 1 0.000000787 0.000000761 0.000000764 9 1 0.000002776 -0.000000993 0.000004221 10 8 -0.000002340 0.000005377 0.000001588 11 8 0.000001458 -0.000002346 -0.000002112 12 8 -0.000004143 -0.000003304 -0.000000424 13 1 0.000001060 -0.000001565 -0.000002183 14 8 0.000003942 0.000000065 0.000006919 15 1 -0.000002007 0.000003357 -0.000000533 16 6 0.000011040 0.000006765 0.000003379 17 8 -0.000001431 -0.000007871 -0.000000618 18 8 0.000002824 0.000006973 0.000001125 19 6 0.000005268 0.000010628 -0.000002294 20 1 0.000001366 0.000003723 -0.000000422 21 1 0.000001833 0.000003834 -0.000001267 22 1 -0.000003974 0.000007407 -0.000001716 23 6 0.000004564 0.000007542 0.000005567 24 6 0.000001252 0.000013477 -0.000002316 25 6 0.000000190 -0.000002385 0.000003119 26 6 -0.000003643 -0.000001637 0.000007448 27 6 -0.000006680 -0.000000500 0.000002289 28 1 -0.000001736 -0.000003208 0.000001358 29 1 -0.000000975 -0.000000720 0.000002244 30 1 -0.000000316 -0.000001757 0.000003181 31 1 0.000000203 -0.000001244 0.000001312 32 1 -0.000001946 -0.000002703 0.000001930 33 8 -0.000001458 -0.000020346 -0.000002619 34 8 0.000009510 0.000010053 -0.000002494 35 8 0.000001718 -0.000002194 0.000002842 36 1 -0.000001406 -0.000001335 0.000004524 37 8 0.000003630 0.000000773 0.000001883 38 1 -0.000001345 0.000000699 0.000004031 39 6 0.000003441 -0.000007491 -0.000001860 40 8 -0.000001060 -0.000004113 0.000002193 41 8 -0.000002353 0.000001104 -0.000002266 42 6 0.000008147 -0.000000036 0.000004556 43 6 0.000006350 0.000016943 0.000014345 44 6 -0.000004609 -0.000004085 -0.000004174 45 6 0.000003014 -0.000004673 0.000002157 46 6 -0.000017908 -0.000010826 0.000003001 47 1 -0.000001014 -0.000001007 -0.000002240 48 1 -0.000000209 -0.000001304 0.000002129 49 1 -0.000000793 -0.000000205 -0.000000038 50 1 0.000001880 0.000000886 -0.000000043 51 1 0.000000115 -0.000002008 -0.000000488 52 8 -0.000002083 0.000000519 -0.000002921 53 8 0.000004389 -0.000017539 -0.000011200 54 8 0.000001616 0.000000039 -0.000000839 55 1 -0.000002078 -0.000001443 -0.000000346 56 8 -0.000000564 0.000001493 0.000002384 57 1 -0.000003338 0.000000149 0.000001738 58 6 -0.000009870 0.000013526 -0.000006086 59 8 0.000005050 -0.000008137 0.000001303 60 8 0.000007033 -0.000006309 0.000002169 61 6 -0.000007512 0.000007413 -0.000003034 62 1 0.000001701 0.000003654 0.000000334 63 1 0.000002502 0.000002450 0.000002224 64 1 0.000003458 0.000003770 -0.000000449 65 6 0.000004808 0.000017558 -0.000006152 66 6 0.000005885 -0.000002933 -0.000011904 67 6 -0.000002570 -0.000006639 -0.000004190 68 6 -0.000001692 0.000003081 0.000000572 69 6 -0.000015871 0.000002858 0.000005204 70 1 -0.000000347 -0.000000329 -0.000001643 71 1 0.000001588 0.000002999 -0.000004000 72 1 0.000002173 0.000001724 -0.000002198 73 1 0.000002626 -0.000000488 -0.000002169 74 1 -0.000000881 0.000000951 -0.000003315 75 8 0.000002816 -0.000004421 0.000005082 76 8 -0.000001105 0.000002911 -0.000004382 77 1 0.000000850 0.000000180 -0.000004150 78 8 -0.000000099 0.000004383 0.000001421 79 1 0.000002313 0.000003430 -0.000004152 80 8 0.000003911 0.000001224 -0.000001048 81 1 -0.000000549 0.000002771 0.000000128 82 6 0.000001816 -0.000010074 0.000003261 83 8 -0.000003356 0.000000034 -0.000001599 84 8 -0.000000499 0.000000489 -0.000004645 85 6 0.000000188 -0.000003753 -0.000001413 86 1 -0.000001297 -0.000003393 -0.000000927 87 1 -0.000000853 -0.000002769 -0.000000137 88 1 -0.000000848 -0.000003276 0.000000671 89 6 -0.000003142 -0.000002264 -0.000002718 90 1 -0.000001259 -0.000005309 -0.000000181 91 1 -0.000000443 -0.000004003 -0.000000589 92 1 -0.000000581 -0.000004466 -0.000001631 93 19 -0.000001394 -0.000000372 0.000009976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020346 RMS 0.000004695 Leave Link 716 at Thu Oct 23 12:17:29 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 0.000013512 RMS 0.000001892 Search for a local minimum. Step number 68 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18918D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -2.99D-08 DEPred=-1.91D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 3.55D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 1 ITU= 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 0 ITU= 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00070 0.00099 0.00138 0.00209 Eigenvalues --- 0.00347 0.00355 0.00394 0.00455 0.00533 Eigenvalues --- 0.00568 0.00675 0.00717 0.00797 0.00934 Eigenvalues --- 0.00969 0.01146 0.01219 0.01277 0.01335 Eigenvalues --- 0.01375 0.01405 0.01482 0.01519 0.01526 Eigenvalues --- 0.01577 0.01591 0.01617 0.01665 0.01707 Eigenvalues --- 0.01717 0.01788 0.01878 0.01942 0.01999 Eigenvalues --- 0.02146 0.02252 0.02320 0.02423 0.02581 Eigenvalues --- 0.02740 0.02817 0.02915 0.02999 0.03135 Eigenvalues --- 0.03442 0.03480 0.03664 0.03788 0.03961 Eigenvalues --- 0.04047 0.04131 0.04370 0.04414 0.04471 Eigenvalues --- 0.04594 0.04627 0.04700 0.04770 0.04826 Eigenvalues --- 0.04839 0.04939 0.04954 0.04964 0.05060 Eigenvalues --- 0.05119 0.05159 0.05249 0.05319 0.05458 Eigenvalues --- 0.05500 0.05546 0.05603 0.05675 0.05705 Eigenvalues --- 0.05838 0.05906 0.06058 0.06137 0.06244 Eigenvalues --- 0.06363 0.06530 0.06544 0.06616 0.06770 Eigenvalues --- 0.06832 0.06998 0.07038 0.07110 0.07119 Eigenvalues --- 0.07134 0.07201 0.07381 0.07421 0.07508 Eigenvalues --- 0.07545 0.07688 0.07833 0.07960 0.07994 Eigenvalues --- 0.08182 0.08190 0.08517 0.08768 0.08824 Eigenvalues --- 0.09205 0.09615 0.10050 0.10285 0.10359 Eigenvalues --- 0.10371 0.10512 0.10787 0.10803 0.10951 Eigenvalues --- 0.11227 0.11322 0.11576 0.12159 0.12710 Eigenvalues --- 0.12789 0.13308 0.13625 0.14015 0.14546 Eigenvalues --- 0.14910 0.15218 0.15364 0.15609 0.15869 Eigenvalues --- 0.15926 0.15973 0.15996 0.16003 0.16007 Eigenvalues --- 0.16009 0.16018 0.16028 0.16058 0.16069 Eigenvalues --- 0.16084 0.16124 0.16176 0.16290 0.16456 Eigenvalues --- 0.16940 0.17044 0.17277 0.17575 0.17628 Eigenvalues --- 0.18240 0.18361 0.18907 0.18964 0.19545 Eigenvalues --- 0.19950 0.19987 0.20531 0.20621 0.21003 Eigenvalues --- 0.21188 0.22234 0.22334 0.23338 0.24035 Eigenvalues --- 0.24579 0.24940 0.25022 0.25139 0.25255 Eigenvalues --- 0.25376 0.25580 0.25891 0.26082 0.26255 Eigenvalues --- 0.26450 0.26568 0.26645 0.26756 0.27051 Eigenvalues --- 0.27307 0.27445 0.27732 0.28247 0.28751 Eigenvalues --- 0.28923 0.29374 0.29740 0.30130 0.30626 Eigenvalues --- 0.31294 0.31369 0.31454 0.31486 0.31554 Eigenvalues --- 0.31592 0.31645 0.31652 0.31764 0.31797 Eigenvalues --- 0.31824 0.31892 0.31940 0.31965 0.31988 Eigenvalues --- 0.32007 0.32037 0.32113 0.32239 0.32839 Eigenvalues --- 0.33727 0.33817 0.34018 0.34143 0.34164 Eigenvalues --- 0.34193 0.34222 0.34225 0.34235 0.34271 Eigenvalues --- 0.34380 0.34444 0.34458 0.34480 0.34860 Eigenvalues --- 0.35263 0.37757 0.38705 0.39825 0.40066 Eigenvalues --- 0.40187 0.40537 0.41013 0.41541 0.41810 Eigenvalues --- 0.42670 0.42782 0.43074 0.43112 0.43401 Eigenvalues --- 0.43569 0.44146 0.44501 0.44801 0.45038 Eigenvalues --- 0.45524 0.45648 0.45653 0.45721 0.46912 Eigenvalues --- 0.49260 0.49313 0.51961 0.53305 0.53923 Eigenvalues --- 0.54312 0.54887 0.55883 0.56373 0.56847 Eigenvalues --- 0.57368 0.57642 0.57743 0.57942 0.58109 Eigenvalues --- 0.58176 0.69088 0.82787 0.89823 0.95134 Eigenvalues --- 0.96644 0.97059 1.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.87696989D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.69D-08 SmlDif= 1.00D-05 RMS Error= 0.7835561754D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.80003 -0.54068 -0.59619 0.29876 0.03808 Iteration 1 RMS(Cart)= 0.00037424 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.43D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58888 0.00000 0.00001 0.00000 0.00001 2.58889 R3 2.85256 0.00000 0.00001 0.00000 0.00001 2.85257 R4 2.89706 0.00000 0.00001 -0.00001 0.00000 2.89707 R5 2.06639 0.00000 -0.00001 0.00000 -0.00001 2.06639 R6 2.69883 0.00000 0.00002 0.00000 0.00002 2.69885 R7 2.65937 0.00000 0.00001 -0.00001 0.00001 2.65937 R8 2.89793 0.00000 -0.00001 0.00000 -0.00001 2.89792 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R10 2.69546 0.00000 -0.00002 0.00000 -0.00002 2.69543 R11 2.84768 0.00000 0.00001 0.00001 0.00001 2.84769 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70293 0.00000 0.00001 -0.00001 0.00000 2.70293 R14 2.04862 0.00000 -0.00001 0.00000 -0.00001 2.04861 R15 5.87132 0.00000 -0.00063 -0.00033 -0.00096 5.87036 R16 2.69716 0.00000 0.00000 -0.00001 0.00000 2.69716 R17 5.29694 0.00000 -0.00014 0.00009 -0.00006 5.29688 R18 1.83865 0.00000 0.00001 0.00000 0.00001 1.83866 R19 1.83363 0.00000 0.00001 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28140 0.00000 0.00001 0.00000 0.00001 2.28141 R22 2.71604 0.00001 -0.00001 0.00001 0.00000 2.71604 R23 10.45020 -0.00001 -0.00064 -0.00031 -0.00094 10.44926 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 9.14564 0.00000 0.00001 0.00033 0.00034 9.14598 R28 2.91492 0.00000 0.00002 0.00000 0.00002 2.91495 R29 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R30 2.69835 0.00000 0.00000 -0.00001 0.00000 2.69834 R31 2.88414 0.00000 -0.00002 0.00001 -0.00001 2.88414 R32 2.89672 0.00000 0.00000 0.00000 0.00000 2.89672 R33 2.07304 0.00000 0.00001 0.00000 0.00001 2.07305 R34 2.69824 -0.00001 -0.00004 0.00000 -0.00004 2.69821 R35 2.67376 0.00000 0.00000 0.00000 0.00001 2.67377 R36 2.94074 0.00000 -0.00001 0.00001 0.00001 2.94074 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66853 0.00000 0.00001 -0.00001 0.00000 2.66853 R39 2.92225 0.00000 0.00002 0.00000 0.00002 2.92227 R40 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R41 2.67120 0.00000 0.00000 0.00000 -0.00001 2.67119 R42 2.07152 0.00000 0.00000 0.00000 0.00000 2.07151 R43 5.46960 0.00000 0.00005 0.00010 0.00016 5.46976 R44 2.71294 -0.00001 0.00003 0.00000 0.00002 2.71296 R45 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31131 0.00000 0.00000 0.00000 0.00000 2.31131 R49 2.73993 0.00000 -0.00001 0.00000 0.00000 2.73993 R50 2.91360 0.00000 0.00000 0.00000 0.00000 2.91361 R51 2.06846 0.00000 0.00000 0.00000 0.00000 2.06845 R52 2.70419 0.00000 -0.00001 -0.00001 -0.00002 2.70417 R53 2.90544 0.00000 0.00001 0.00000 0.00001 2.90545 R54 2.93682 0.00000 0.00001 0.00000 0.00001 2.93683 R55 2.06730 0.00000 0.00000 0.00000 0.00001 2.06730 R56 2.73175 0.00000 -0.00005 -0.00001 -0.00006 2.73169 R57 2.63331 -0.00001 0.00001 0.00000 0.00001 2.63332 R58 2.89737 0.00000 0.00000 0.00000 0.00000 2.89737 R59 2.07800 0.00000 -0.00001 0.00000 0.00000 2.07799 R60 2.66347 0.00000 0.00000 0.00001 0.00001 2.66348 R61 2.94708 0.00000 -0.00001 0.00000 -0.00001 2.94707 R62 2.06447 0.00000 0.00000 0.00000 0.00001 2.06447 R63 2.70276 0.00000 0.00001 0.00000 0.00001 2.70277 R64 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R65 2.71080 -0.00001 -0.00003 0.00000 -0.00003 2.71077 R66 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 R67 1.83706 0.00000 0.00000 0.00000 0.00000 1.83706 R68 2.50167 0.00000 0.00000 0.00001 0.00001 2.50168 R69 2.31588 -0.00001 -0.00001 0.00000 -0.00002 2.31586 R70 2.73878 -0.00001 -0.00001 -0.00001 -0.00001 2.73876 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05615 0.00000 -0.00001 0.00000 -0.00001 2.05614 R73 2.06157 0.00000 0.00001 0.00000 0.00001 2.06158 R74 2.90840 0.00001 -0.00001 0.00001 0.00000 2.90841 R75 2.06972 0.00000 -0.00001 0.00000 -0.00001 2.06971 R76 2.69375 -0.00001 0.00006 -0.00002 0.00004 2.69379 R77 2.89238 0.00000 -0.00002 0.00000 -0.00001 2.89237 R78 2.90722 0.00000 0.00000 0.00001 0.00001 2.90723 R79 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R80 2.68040 -0.00001 -0.00001 -0.00001 -0.00002 2.68038 R81 2.67068 0.00000 0.00000 0.00001 0.00000 2.67069 R82 2.91610 0.00000 -0.00002 0.00000 -0.00002 2.91608 R83 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 R84 2.66375 0.00000 0.00001 0.00000 0.00001 2.66377 R85 2.91123 0.00000 0.00001 0.00000 0.00001 2.91124 R86 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67222 0.00000 0.00001 0.00000 0.00001 2.67223 R88 2.07646 0.00000 0.00000 0.00000 0.00001 2.07646 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 0.00000 0.00000 0.00000 1.84075 R92 2.52836 0.00000 -0.00001 0.00000 -0.00001 2.52835 R93 2.29664 0.00000 0.00001 0.00000 0.00001 2.29665 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15156 0.00000 -0.00001 -0.00002 -0.00002 2.15153 A2 2.20913 0.00000 0.00002 0.00004 0.00006 2.20920 A3 1.91996 0.00000 -0.00002 -0.00002 -0.00004 1.91992 A4 1.95359 0.00000 0.00004 0.00001 0.00006 1.95364 A5 1.91352 0.00000 -0.00002 -0.00001 -0.00003 1.91348 A6 1.94655 0.00000 0.00000 0.00000 -0.00001 1.94655 A7 1.91465 0.00000 -0.00001 0.00001 0.00000 1.91465 A8 1.95733 0.00000 -0.00001 0.00000 0.00000 1.95733 A9 1.76935 0.00000 -0.00001 -0.00002 -0.00003 1.76932 A10 1.88726 0.00000 -0.00001 -0.00001 -0.00002 1.88724 A11 1.91363 0.00000 0.00001 0.00001 0.00002 1.91365 A12 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A13 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A14 1.91454 0.00000 -0.00001 0.00000 -0.00001 1.91453 A15 1.94371 0.00000 0.00001 0.00001 0.00002 1.94373 A16 1.92492 0.00000 0.00000 0.00001 0.00000 1.92493 A17 1.88780 0.00000 0.00002 -0.00001 0.00001 1.88781 A18 1.82916 0.00000 -0.00002 0.00001 -0.00001 1.82916 A19 1.91169 0.00000 0.00000 0.00000 -0.00001 1.91169 A20 1.97423 0.00000 0.00000 -0.00001 -0.00001 1.97422 A21 1.93295 0.00000 0.00001 0.00001 0.00001 1.93296 A22 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 A23 2.08438 0.00000 0.00000 0.00001 0.00001 2.08439 A24 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07058 A25 2.02584 0.00000 0.00000 0.00000 0.00000 2.02584 A26 2.19325 0.00000 0.00002 0.00001 0.00003 2.19328 A27 1.61124 0.00000 0.00015 0.00013 0.00028 1.61152 A28 2.12610 0.00000 0.00001 0.00003 0.00004 2.12614 A29 1.85530 0.00000 -0.00004 -0.00003 -0.00007 1.85523 A30 2.26881 0.00000 0.00007 0.00002 0.00010 2.26890 A31 1.88341 0.00000 0.00001 0.00002 0.00003 1.88345 A32 1.89907 0.00000 -0.00001 0.00001 0.00000 1.89907 A33 2.08388 0.00000 0.00005 0.00001 0.00006 2.08395 A34 2.09999 0.00000 -0.00003 0.00000 -0.00003 2.09996 A35 2.09789 0.00000 -0.00002 -0.00001 -0.00003 2.09786 A36 2.17010 0.00000 -0.00004 0.00001 -0.00003 2.17007 A37 0.75319 0.00000 -0.00013 -0.00016 -0.00029 0.75290 A38 1.54195 0.00000 0.00018 0.00018 0.00036 1.54232 A39 1.91980 0.00000 0.00004 0.00002 0.00006 1.91986 A40 1.85076 0.00000 -0.00001 -0.00002 -0.00003 1.85073 A41 1.95548 0.00000 -0.00003 -0.00001 -0.00003 1.95544 A42 1.90330 0.00000 -0.00002 0.00000 -0.00002 1.90328 A43 1.91447 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-1.14094 D221 0.94240 0.00000 -0.00004 -0.00003 -0.00007 0.94232 D222 2.95891 0.00000 -0.00003 -0.00001 -0.00005 2.95887 D223 1.03582 0.00000 0.00011 -0.00002 0.00009 1.03591 D224 -3.12658 0.00000 0.00011 0.00000 0.00011 -3.12647 D225 -1.06477 0.00000 0.00013 -0.00001 0.00012 -1.06465 D226 -2.42914 0.00000 0.00009 0.00007 0.00016 -2.42899 D227 -0.39366 0.00000 0.00008 0.00004 0.00012 -0.39354 D228 1.71868 0.00000 0.00008 0.00005 0.00013 1.71882 D229 1.78989 0.00000 0.00011 0.00007 0.00018 1.79007 D230 -2.45781 0.00000 0.00009 0.00005 0.00014 -2.45766 D231 -0.34546 0.00000 0.00010 0.00005 0.00015 -0.34531 D232 -0.24771 0.00000 0.00008 0.00007 0.00016 -0.24755 D233 1.78778 0.00000 0.00007 0.00005 0.00012 1.78790 D234 -2.38306 0.00000 0.00008 0.00005 0.00013 -2.38294 D235 1.55188 0.00000 0.00029 0.00015 0.00044 1.55232 D236 -0.61806 0.00000 0.00029 0.00015 0.00044 -0.61761 D237 -2.69444 0.00000 0.00028 0.00016 0.00044 -2.69400 D238 2.56287 0.00000 -0.00004 0.00007 0.00002 2.56289 D239 -1.62714 0.00000 -0.00005 0.00007 0.00002 -1.62711 D240 0.47672 0.00001 -0.00008 0.00009 0.00001 0.47673 D241 -0.08371 0.00000 0.00020 -0.00011 0.00009 -0.08362 D242 3.03825 0.00000 0.00015 -0.00012 0.00002 3.03827 D243 -2.82675 0.00000 -0.00018 0.00011 -0.00006 -2.82682 D244 -0.74893 0.00000 -0.00016 0.00012 -0.00005 -0.74898 D245 1.40741 0.00000 -0.00018 0.00011 -0.00006 1.40735 D246 -3.05889 0.00000 -0.00005 0.00003 -0.00002 -3.05891 D247 1.14353 0.00000 -0.00006 0.00002 -0.00004 1.14350 D248 -0.97636 0.00000 -0.00002 0.00002 0.00000 -0.97636 D249 1.10458 0.00000 -0.00001 0.00001 0.00001 1.10459 D250 -0.97618 0.00000 -0.00001 0.00000 -0.00001 -0.97619 D251 -3.09607 0.00000 0.00003 0.00000 0.00003 -3.09605 D252 -0.96630 0.00000 0.00001 0.00002 0.00003 -0.96628 D253 -3.04706 0.00000 0.00000 0.00001 0.00001 -3.04705 D254 1.11623 0.00000 0.00004 0.00000 0.00005 1.11628 D255 1.03213 0.00000 0.00001 -0.00001 0.00000 1.03213 D256 -1.06579 0.00000 0.00003 -0.00002 0.00001 -1.06577 D257 -3.11964 0.00000 0.00003 -0.00003 0.00000 -3.11964 D258 -1.95885 0.00000 0.00002 0.00002 0.00004 -1.95881 D259 1.16479 0.00000 0.00000 0.00006 0.00006 1.16485 D260 0.13125 0.00000 0.00007 0.00000 0.00007 0.13132 D261 -3.02830 0.00000 0.00005 0.00005 0.00009 -3.02821 D262 2.20662 0.00000 0.00003 0.00002 0.00005 2.20667 D263 -0.95293 0.00000 0.00001 0.00006 0.00007 -0.95285 D264 2.97323 0.00000 0.00001 -0.00003 -0.00003 2.97321 D265 0.91352 0.00000 -0.00001 -0.00004 -0.00005 0.91347 D266 -1.10742 0.00000 -0.00001 -0.00004 -0.00005 -1.10747 D267 0.94491 0.00000 0.00000 -0.00003 -0.00003 0.94488 D268 -1.11481 0.00000 -0.00001 -0.00004 -0.00005 -1.11486 D269 -3.13575 0.00000 -0.00001 -0.00004 -0.00005 -3.13580 D270 -1.20482 0.00000 0.00001 -0.00005 -0.00005 -1.20487 D271 3.01865 0.00000 -0.00001 -0.00006 -0.00007 3.01858 D272 0.99771 0.00000 -0.00001 -0.00006 -0.00007 0.99764 D273 -1.02451 0.00000 0.00000 0.00002 0.00002 -1.02449 D274 -3.11496 0.00000 0.00000 0.00003 0.00003 -3.11492 D275 1.06072 0.00000 0.00000 0.00004 0.00004 1.06076 D276 -2.90921 0.00000 -0.00009 0.00001 -0.00008 -2.90929 D277 -0.81255 0.00000 -0.00010 -0.00001 -0.00011 -0.81266 D278 1.22579 0.00000 -0.00009 -0.00002 -0.00011 1.22568 D279 -0.89714 0.00000 -0.00001 0.00003 0.00001 -0.89712 D280 1.17627 0.00000 -0.00001 0.00002 0.00001 1.17628 D281 -3.05370 0.00000 -0.00001 0.00002 0.00001 -3.05369 D282 1.15238 0.00000 -0.00002 0.00003 0.00001 1.15239 D283 -3.05740 0.00000 -0.00002 0.00003 0.00001 -3.05739 D284 -1.00418 0.00000 -0.00002 0.00002 0.00001 -1.00418 D285 -3.07525 0.00000 -0.00001 0.00004 0.00003 -3.07521 D286 -1.00184 0.00000 -0.00001 0.00003 0.00003 -1.00181 D287 1.05138 0.00000 -0.00001 0.00003 0.00003 1.05140 D288 -0.89831 0.00000 0.00015 0.00004 0.00020 -0.89812 D289 1.27516 0.00000 0.00014 0.00004 0.00018 1.27534 D290 -2.93146 0.00000 0.00016 0.00005 0.00021 -2.93124 D291 -1.13117 0.00000 0.00002 -0.00001 0.00001 -1.13117 D292 0.92090 0.00000 0.00003 -0.00001 0.00001 0.92091 D293 3.04609 0.00000 0.00002 -0.00002 -0.00001 3.04608 D294 3.07552 0.00000 0.00002 -0.00001 0.00001 3.07553 D295 -1.15559 0.00000 0.00003 -0.00001 0.00001 -1.15557 D296 0.96960 0.00000 0.00002 -0.00002 -0.00001 0.96960 D297 1.05407 0.00000 0.00003 -0.00001 0.00002 1.05409 D298 3.10614 0.00000 0.00004 -0.00001 0.00002 3.10617 D299 -1.05185 0.00000 0.00003 -0.00002 0.00001 -1.05185 D300 1.14845 0.00000 0.00004 -0.00011 -0.00007 1.14837 D301 -1.00199 0.00000 0.00003 -0.00012 -0.00009 -1.00208 D302 -3.05199 0.00000 0.00004 -0.00012 -0.00008 -3.05207 D303 3.13026 0.00000 0.00002 0.00002 0.00004 3.13030 D304 0.00623 0.00000 0.00004 -0.00002 0.00002 0.00624 D305 1.04425 0.00000 -0.00019 -0.00007 -0.00026 1.04399 D306 3.13206 0.00000 -0.00018 -0.00007 -0.00025 3.13181 D307 -1.06317 0.00000 -0.00019 -0.00007 -0.00026 -1.06343 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002426 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.782676D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:17:30 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155549 0.833788 1.513417 2 6 0 -5.305154 -0.125726 -0.484713 3 6 0 -6.016561 0.988957 -1.260380 4 6 0 -7.390394 1.215608 -0.617824 5 6 0 -7.266032 1.248551 0.883608 6 1 0 -6.184917 0.668142 -2.295970 7 1 0 -7.781381 2.179100 -0.975556 8 1 0 -8.100001 1.623612 1.465887 9 1 0 -5.879604 -1.056159 -0.487597 10 8 0 -5.077883 0.295624 0.860829 11 8 0 -3.987920 -0.314082 -0.942809 12 8 0 -5.256097 2.194503 -1.206894 13 1 0 -4.634717 2.189838 -1.955591 14 8 0 -8.197961 0.133941 -1.090763 15 1 0 -9.015372 0.102357 -0.568885 16 6 0 -5.932597 0.785301 3.005590 17 8 0 -6.574440 1.667073 3.800339 18 8 0 -5.233255 -0.071424 3.489789 19 6 0 -6.925314 3.004856 3.409242 20 1 0 -8.004751 3.076453 3.247763 21 1 0 -6.646961 3.647018 4.247371 22 1 0 -6.396349 3.320213 2.506785 23 6 0 -2.383971 -0.654164 -2.593274 24 6 0 -1.408136 -1.352629 -0.482470 25 6 0 -1.882219 -2.735016 -0.945032 26 6 0 -3.347099 -2.649699 -1.463226 27 6 0 -3.679534 -1.234115 -1.989495 28 1 0 -1.943810 -1.366598 -3.296318 29 1 0 -1.869978 -3.393781 -0.062923 30 1 0 -3.408267 -3.341937 -2.315058 31 1 0 -4.489050 -1.280724 -2.727169 32 1 0 -2.041372 -1.036343 0.355630 33 8 0 -1.485370 -0.374190 -1.519480 34 8 0 -0.091010 -1.394422 0.032665 35 8 0 -1.073106 -3.238519 -1.987106 36 1 0 -0.173744 -3.405288 -1.624739 37 8 0 -4.308152 -2.944869 -0.469580 38 1 0 -4.271334 -3.893169 -0.268639 39 6 0 -2.664483 0.666929 -3.304169 40 8 0 -2.803426 0.475653 -4.608899 41 8 0 -2.799608 1.746375 -2.745154 42 6 0 1.813035 -0.029042 0.394142 43 6 0 3.764169 -1.404123 0.279947 44 6 0 3.362774 -1.577246 -1.211410 45 6 0 1.870787 -1.900188 -1.354445 46 6 0 1.006295 -0.795397 -0.673126 47 1 0 2.424336 0.732167 -0.100808 48 1 0 3.945838 -2.418152 -1.614017 49 1 0 1.640959 -1.934059 -2.421931 50 1 0 0.644466 -0.089228 -1.413934 51 1 0 4.051239 -2.356773 0.734720 52 8 0 2.659354 -0.947493 1.092647 53 8 0 4.808103 -0.481922 0.319482 54 8 0 3.576312 -0.397341 -1.952209 55 1 0 4.530059 -0.178816 -1.886273 56 8 0 1.562510 -3.202852 -0.850832 57 1 0 1.357274 -3.109636 0.094805 58 6 0 0.795971 0.729893 1.262182 59 8 0 0.598867 0.565367 2.560879 60 8 0 0.096858 1.547418 0.675031 61 6 0 1.215376 -0.416463 3.430575 62 1 0 0.567868 -0.440358 4.307100 63 1 0 1.250980 -1.394793 2.955724 64 1 0 2.213288 -0.086942 3.723392 65 6 0 7.165421 -0.098175 0.372062 66 6 0 6.907129 1.968049 1.525439 67 6 0 5.720179 1.451059 2.356504 68 6 0 5.797920 -0.083031 2.503965 69 6 0 5.975009 -0.728648 1.116465 70 1 0 8.083170 -0.345268 0.916347 71 1 0 4.803891 1.700318 1.811500 72 1 0 6.665792 -0.337331 3.122144 73 1 0 6.128347 -1.810881 1.228978 74 1 0 6.767372 3.024338 1.273801 75 8 0 7.010684 1.315247 0.270460 76 8 0 8.055494 1.780719 2.327616 77 1 0 8.792365 2.278945 1.939324 78 8 0 5.642988 2.125620 3.591815 79 1 0 6.526331 2.068560 3.995075 80 8 0 4.674604 -0.635140 3.161967 81 1 0 3.903174 -0.490422 2.585086 82 6 0 7.291309 -0.620532 -1.061101 83 8 0 8.397254 -1.361898 -1.192833 84 8 0 6.500265 -0.419073 -1.961492 85 6 0 8.628519 -1.930269 -2.500780 86 1 0 8.711264 -1.135762 -3.245435 87 1 0 9.564201 -2.480831 -2.413789 88 1 0 7.808252 -2.598445 -2.773701 89 6 0 -3.130725 1.634766 -5.416094 90 1 0 -3.148007 1.270676 -6.441582 91 1 0 -4.108562 2.028237 -5.128851 92 1 0 -2.368141 2.404741 -5.286168 93 19 0 -2.486694 1.820699 0.079826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944053 0.0243906 0.0219429 Leave Link 202 at Thu Oct 23 12:17:30 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.2697167828 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:17:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:17:33 2014, MaxMem= 1048576000 cpu: 23.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:17:33 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000088 0.000063 -0.000004 Rot= 1.000000 0.000004 -0.000003 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:17:35 2014, MaxMem= 1048576000 cpu: 17.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542408562 DIIS: error= 1.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542408562 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.80D-04 OVMax= 2.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 E= -3496.07542513388 Delta-E= -0.000001048262 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542513388 IErMin= 2 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 5.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.106D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.09D-05 DE=-1.05D-06 OVMax= 5.84D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.07D+00 E= -3496.07542513101 Delta-E= 0.000000002872 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07542513388 IErMin= 2 ErrMin= 2.47D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.655D+00 0.394D+00 Coeff: -0.492D-01 0.655D+00 0.394D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.19D-05 DE= 2.87D-09 OVMax= 5.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.09D-08 CP: 1.00D+00 1.08D+00 4.49D-01 E= -3496.07542514918 Delta-E= -0.000000018175 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542514918 IErMin= 4 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.221D+00 0.221D+00 0.576D+00 Coeff: -0.186D-01 0.221D+00 0.221D+00 0.576D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=6.29D-06 DE=-1.82D-08 OVMax= 1.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 1.09D+00 5.04D-01 6.62D-01 E= -3496.07542515034 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542515034 IErMin= 5 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.660D-01 0.968D-01 0.377D+00 0.466D+00 Coeff: -0.615D-02 0.660D-01 0.968D-01 0.377D+00 0.466D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.96D-06 DE=-1.16D-09 OVMax= 2.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.09D+00 5.10D-01 7.41D-01 6.06D-01 E= -3496.07542515099 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542515099 IErMin= 6 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03 0.285D-02 0.195D-01 0.113D+00 0.221D+00 0.644D+00 Coeff: -0.615D-03 0.285D-02 0.195D-01 0.113D+00 0.221D+00 0.644D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=7.60D-07 DE=-6.48D-10 OVMax= 9.92D-07 SCF Done: E(RB3LYP) = -3496.07542515 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 KE= 3.470082110542D+03 PE=-2.577090759939D+04 EE= 1.000548034692D+04 Leave Link 502 at Thu Oct 23 12:19:58 2014, MaxMem= 1048576000 cpu: 1137.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:19:59 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:19:59 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 12:21:11 2014, MaxMem= 1048576000 cpu: 577.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90163428D+00 5.88148896D-01-2.28835103D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006761 0.000000829 -0.000000689 2 6 -0.000000877 0.000001056 0.000001553 3 6 0.000002595 0.000000825 0.000001785 4 6 -0.000003902 -0.000003954 -0.000004956 5 6 0.000003945 0.000003613 0.000001902 6 1 -0.000001007 -0.000000970 0.000000303 7 1 0.000001080 0.000000838 0.000000049 8 1 -0.000000187 0.000000827 0.000001349 9 1 0.000000400 0.000000084 0.000002815 10 8 -0.000001652 0.000002621 -0.000001591 11 8 0.000000474 -0.000006016 0.000000407 12 8 -0.000003412 -0.000000823 0.000000169 13 1 -0.000000740 -0.000002361 -0.000001378 14 8 0.000002390 0.000002806 0.000006901 15 1 0.000000015 0.000002030 0.000000052 16 6 0.000014076 -0.000000911 0.000006123 17 8 -0.000003775 -0.000006190 -0.000007020 18 8 0.000001365 0.000008909 0.000000027 19 6 0.000006199 0.000010300 -0.000000980 20 1 0.000001392 0.000002404 -0.000000054 21 1 0.000003037 0.000004024 -0.000002180 22 1 -0.000005576 0.000009905 -0.000002813 23 6 -0.000000625 0.000000027 0.000006809 24 6 -0.000005945 0.000005976 0.000005443 25 6 0.000002981 -0.000001502 0.000001769 26 6 -0.000002114 -0.000001062 0.000003793 27 6 -0.000001103 0.000002731 0.000001445 28 1 -0.000000826 -0.000003096 0.000000834 29 1 -0.000001763 -0.000000084 0.000003051 30 1 -0.000000273 -0.000001713 0.000003796 31 1 -0.000000328 -0.000001862 0.000001351 32 1 0.000000099 0.000000482 0.000000528 33 8 0.000001022 -0.000010271 -0.000008410 34 8 0.000008923 0.000005870 -0.000007544 35 8 -0.000002294 -0.000000721 0.000002241 36 1 0.000000271 -0.000002310 0.000004523 37 8 0.000000816 0.000000132 0.000003883 38 1 -0.000000980 0.000000252 0.000004047 39 6 0.000002115 -0.000002315 0.000001695 40 8 -0.000000268 -0.000006200 0.000001793 41 8 -0.000001544 -0.000001282 -0.000001598 42 6 0.000007561 0.000002259 0.000004195 43 6 0.000014106 0.000010876 0.000004974 44 6 -0.000002898 -0.000001681 0.000001887 45 6 0.000003717 -0.000004524 -0.000000326 46 6 -0.000017402 -0.000005053 0.000007953 47 1 -0.000001115 -0.000000182 -0.000001634 48 1 -0.000000451 -0.000002048 0.000000428 49 1 -0.000001114 -0.000000588 0.000001190 50 1 0.000000732 -0.000000592 -0.000000466 51 1 -0.000000567 0.000000494 0.000001039 52 8 -0.000010946 -0.000001506 0.000004485 53 8 0.000002993 -0.000013578 -0.000013787 54 8 0.000000661 -0.000003883 -0.000004050 55 1 -0.000002961 -0.000000007 0.000000421 56 8 0.000001349 0.000000747 0.000001392 57 1 -0.000001576 0.000000234 0.000002493 58 6 0.000000438 0.000006388 -0.000003552 59 8 0.000001276 -0.000003817 0.000000862 60 8 0.000000321 -0.000000892 -0.000001611 61 6 -0.000000099 0.000009440 -0.000001326 62 1 0.000001184 0.000003545 -0.000000016 63 1 0.000001421 0.000000863 0.000000250 64 1 0.000000543 0.000002464 -0.000000663 65 6 0.000000938 0.000029347 -0.000004277 66 6 0.000002450 0.000002788 -0.000008963 67 6 0.000000770 -0.000001784 -0.000002986 68 6 -0.000003462 -0.000001941 0.000000650 69 6 -0.000011778 0.000000225 0.000011040 70 1 0.000001623 -0.000002500 -0.000002656 71 1 0.000000686 0.000001049 -0.000002720 72 1 0.000002089 0.000001950 -0.000001867 73 1 0.000002318 0.000000508 -0.000003864 74 1 -0.000000420 0.000000297 -0.000003476 75 8 0.000003434 -0.000015245 0.000004721 76 8 -0.000000035 0.000000271 -0.000004789 77 1 0.000000751 0.000000952 -0.000003899 78 8 0.000000167 0.000005019 -0.000003144 79 1 0.000001670 0.000002103 -0.000003549 80 8 0.000004404 0.000003069 -0.000003845 81 1 0.000000487 0.000002284 0.000000609 82 6 -0.000003378 -0.000009290 -0.000004951 83 8 0.000002200 -0.000001790 0.000000393 84 8 -0.000000899 -0.000000171 0.000001689 85 6 -0.000001316 -0.000003364 -0.000000674 86 1 -0.000000860 -0.000003850 -0.000001272 87 1 -0.000000729 -0.000003013 -0.000000124 88 1 -0.000000860 -0.000002982 0.000000281 89 6 -0.000001814 -0.000001622 -0.000002225 90 1 -0.000001323 -0.000005124 -0.000000506 91 1 -0.000000815 -0.000004203 -0.000000906 92 1 -0.000000873 -0.000004582 -0.000001639 93 19 0.000000158 -0.000000257 0.000007588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029347 RMS 0.000004428 Leave Link 716 at Thu Oct 23 12:21:11 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 0.000015387 RMS 0.000001783 Search for a local minimum. Step number 69 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17828D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -2.85D-08 DEPred=-1.78D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.81D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 -1 ITU= 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 1 ITU= 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00041 0.00063 0.00096 0.00138 0.00201 Eigenvalues --- 0.00334 0.00353 0.00403 0.00457 0.00470 Eigenvalues --- 0.00536 0.00678 0.00703 0.00762 0.00919 Eigenvalues --- 0.00954 0.01103 0.01217 0.01268 0.01327 Eigenvalues --- 0.01356 0.01409 0.01478 0.01515 0.01531 Eigenvalues --- 0.01579 0.01590 0.01619 0.01675 0.01703 Eigenvalues --- 0.01710 0.01790 0.01890 0.01928 0.01970 Eigenvalues --- 0.02090 0.02252 0.02318 0.02433 0.02602 Eigenvalues --- 0.02745 0.02799 0.02912 0.02978 0.03134 Eigenvalues --- 0.03450 0.03488 0.03668 0.03741 0.03959 Eigenvalues --- 0.04042 0.04138 0.04346 0.04395 0.04477 Eigenvalues --- 0.04605 0.04635 0.04705 0.04768 0.04831 Eigenvalues --- 0.04848 0.04917 0.04948 0.04959 0.05066 Eigenvalues --- 0.05116 0.05162 0.05226 0.05319 0.05462 Eigenvalues --- 0.05505 0.05546 0.05591 0.05682 0.05695 Eigenvalues --- 0.05847 0.05904 0.06064 0.06139 0.06242 Eigenvalues --- 0.06375 0.06468 0.06545 0.06624 0.06763 Eigenvalues --- 0.06837 0.07013 0.07040 0.07112 0.07132 Eigenvalues --- 0.07143 0.07213 0.07377 0.07507 0.07531 Eigenvalues --- 0.07668 0.07697 0.07864 0.07956 0.08028 Eigenvalues --- 0.08187 0.08191 0.08523 0.08767 0.08826 Eigenvalues --- 0.09200 0.09668 0.10090 0.10275 0.10359 Eigenvalues --- 0.10373 0.10494 0.10787 0.10803 0.10941 Eigenvalues --- 0.11239 0.11336 0.11602 0.12158 0.12719 Eigenvalues --- 0.12791 0.13345 0.13619 0.14009 0.14547 Eigenvalues --- 0.14903 0.15237 0.15396 0.15547 0.15837 Eigenvalues --- 0.15929 0.15950 0.15997 0.16002 0.16004 Eigenvalues --- 0.16008 0.16016 0.16029 0.16042 0.16068 Eigenvalues --- 0.16079 0.16114 0.16173 0.16298 0.16445 Eigenvalues --- 0.16944 0.17048 0.17188 0.17564 0.17660 Eigenvalues --- 0.18213 0.18403 0.18941 0.18973 0.19586 Eigenvalues --- 0.19899 0.20003 0.20577 0.20624 0.21018 Eigenvalues --- 0.21265 0.22233 0.22470 0.23358 0.23912 Eigenvalues --- 0.24539 0.24908 0.25025 0.25144 0.25262 Eigenvalues --- 0.25386 0.25593 0.25852 0.26034 0.26284 Eigenvalues --- 0.26361 0.26541 0.26713 0.26767 0.26975 Eigenvalues --- 0.27362 0.27514 0.27551 0.27972 0.28818 Eigenvalues --- 0.28931 0.29348 0.29759 0.30151 0.30645 Eigenvalues --- 0.31328 0.31381 0.31456 0.31485 0.31554 Eigenvalues --- 0.31594 0.31647 0.31655 0.31766 0.31795 Eigenvalues --- 0.31822 0.31896 0.31940 0.31968 0.31991 Eigenvalues --- 0.32030 0.32039 0.32118 0.32256 0.32858 Eigenvalues --- 0.33768 0.33852 0.34026 0.34146 0.34175 Eigenvalues --- 0.34194 0.34222 0.34225 0.34235 0.34273 Eigenvalues --- 0.34380 0.34446 0.34466 0.34473 0.35232 Eigenvalues --- 0.35408 0.37761 0.39099 0.39620 0.40075 Eigenvalues --- 0.40285 0.40757 0.41023 0.41560 0.41700 Eigenvalues --- 0.42026 0.42723 0.42970 0.43094 0.43362 Eigenvalues --- 0.43640 0.44091 0.44495 0.44775 0.45061 Eigenvalues --- 0.45413 0.45654 0.45684 0.45859 0.46804 Eigenvalues --- 0.49259 0.49296 0.51983 0.53532 0.53935 Eigenvalues --- 0.54355 0.54909 0.55997 0.56350 0.56845 Eigenvalues --- 0.57350 0.57629 0.57796 0.57945 0.58111 Eigenvalues --- 0.58188 0.69663 0.82865 0.89599 0.95174 Eigenvalues --- 0.96741 0.97553 1.01253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-4.11204702D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.73D-08 SmlDif= 1.00D-05 RMS Error= 0.7001174144D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.65261 -0.30951 -0.77428 0.37371 0.05748 Iteration 1 RMS(Cart)= 0.00032804 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.22D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58889 0.00000 0.00000 0.00000 0.00000 2.58889 R3 2.85257 0.00000 0.00001 -0.00001 0.00001 2.85258 R4 2.89707 0.00000 0.00001 0.00000 0.00000 2.89707 R5 2.06639 0.00000 0.00000 0.00000 -0.00001 2.06638 R6 2.69885 0.00000 0.00001 0.00000 0.00002 2.69887 R7 2.65937 0.00000 0.00000 0.00000 0.00001 2.65938 R8 2.89792 0.00000 0.00000 0.00000 0.00000 2.89792 R9 2.07329 0.00000 0.00000 0.00000 0.00000 2.07330 R10 2.69543 0.00000 -0.00002 -0.00001 -0.00003 2.69541 R11 2.84769 0.00000 0.00001 0.00000 0.00001 2.84771 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07797 R13 2.70293 -0.00001 -0.00001 -0.00001 -0.00001 2.70292 R14 2.04861 0.00000 0.00000 0.00000 -0.00001 2.04860 R15 5.87036 0.00000 -0.00047 -0.00046 -0.00093 5.86942 R16 2.69716 0.00000 0.00000 -0.00001 -0.00001 2.69715 R17 5.29688 0.00000 0.00001 -0.00001 0.00000 5.29688 R18 1.83866 0.00000 0.00000 0.00000 0.00001 1.83866 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83364 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28141 0.00000 0.00000 0.00000 0.00001 2.28142 R22 2.71604 0.00001 0.00001 0.00001 0.00002 2.71606 R23 10.44926 -0.00001 -0.00052 -0.00061 -0.00112 10.44814 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 9.14598 0.00000 0.00005 0.00004 0.00009 9.14607 R28 2.91495 0.00000 0.00002 0.00000 0.00002 2.91496 R29 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R30 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0.00000 0.00001 3.04609 D294 3.07553 0.00000 0.00006 0.00002 0.00008 3.07561 D295 -1.15557 0.00000 0.00005 0.00002 0.00006 -1.15551 D296 0.96960 0.00000 0.00002 0.00001 0.00003 0.96962 D297 1.05409 0.00000 0.00007 0.00001 0.00008 1.05417 D298 3.10617 0.00000 0.00006 0.00001 0.00007 3.10624 D299 -1.05185 0.00000 0.00003 0.00000 0.00003 -1.05181 D300 1.14837 0.00000 -0.00013 -0.00010 -0.00024 1.14814 D301 -1.00208 0.00000 -0.00015 -0.00010 -0.00025 -1.00232 D302 -3.05207 0.00000 -0.00013 -0.00010 -0.00024 -3.05231 D303 3.13030 0.00000 0.00000 0.00000 0.00000 3.13031 D304 0.00624 0.00000 0.00000 0.00000 0.00001 0.00625 D305 1.04399 0.00000 -0.00015 -0.00006 -0.00021 1.04378 D306 3.13181 0.00000 -0.00015 -0.00005 -0.00020 3.13161 D307 -1.06343 0.00000 -0.00015 -0.00006 -0.00021 -1.06364 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.416066D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:21:12 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.155047 0.833940 1.513539 2 6 0 -5.305037 -0.125822 -0.484659 3 6 0 -6.016793 0.988640 -1.260323 4 6 0 -7.390496 1.215190 -0.617457 5 6 0 -7.265762 1.248401 0.883946 6 1 0 -6.185367 0.667659 -2.295829 7 1 0 -7.781704 2.178571 -0.975242 8 1 0 -8.099653 1.623406 1.466368 9 1 0 -5.879333 -1.056348 -0.487208 10 8 0 -5.077477 0.295828 0.860749 11 8 0 -3.987873 -0.314060 -0.943011 12 8 0 -5.256522 2.194306 -1.207170 13 1 0 -4.635031 2.189476 -1.955779 14 8 0 -8.198023 0.133330 -1.090003 15 1 0 -9.015500 0.102003 -0.568210 16 6 0 -5.931550 0.785876 3.005646 17 8 0 -6.573585 1.667462 3.800446 18 8 0 -5.231551 -0.070358 3.489772 19 6 0 -6.925119 3.005056 3.409252 20 1 0 -8.004579 3.076136 3.247707 21 1 0 -6.647127 3.647379 4.247374 22 1 0 -6.396238 3.320632 2.506822 23 6 0 -2.383946 -0.654111 -2.593462 24 6 0 -1.408125 -1.352604 -0.482668 25 6 0 -1.882113 -2.735009 -0.945278 26 6 0 -3.347014 -2.649696 -1.463417 27 6 0 -3.679498 -1.234110 -1.989680 28 1 0 -1.943797 -1.366498 -3.296561 29 1 0 -1.869848 -3.393814 -0.063199 30 1 0 -3.408217 -3.341936 -2.315244 31 1 0 -4.489013 -1.280737 -2.727352 32 1 0 -2.041462 -1.036401 0.355390 33 8 0 -1.485337 -0.374187 -1.519676 34 8 0 -0.091042 -1.394205 0.032605 35 8 0 -1.073014 -3.238459 -1.987386 36 1 0 -0.173669 -3.405317 -1.625012 37 8 0 -4.308005 -2.944878 -0.469716 38 1 0 -4.271215 -3.893190 -0.268822 39 6 0 -2.664511 0.667023 -3.304247 40 8 0 -2.803494 0.475838 -4.608985 41 8 0 -2.799644 1.746424 -2.745144 42 6 0 1.813062 -0.028894 0.393923 43 6 0 3.764093 -1.404142 0.279968 44 6 0 3.362741 -1.577394 -1.211390 45 6 0 1.870744 -1.900234 -1.354484 46 6 0 1.006292 -0.795342 -0.673271 47 1 0 2.424385 0.732241 -0.101108 48 1 0 3.945774 -2.418375 -1.613881 49 1 0 1.640982 -1.934133 -2.421985 50 1 0 0.644499 -0.089217 -1.414137 51 1 0 4.051034 -2.356779 0.734853 52 8 0 2.659321 -0.947276 1.092564 53 8 0 4.808146 -0.482082 0.319375 54 8 0 3.576384 -0.397568 -1.952289 55 1 0 4.530127 -0.179052 -1.886279 56 8 0 1.562350 -3.202845 -0.850793 57 1 0 1.356725 -3.109477 0.094746 58 6 0 0.795975 0.730135 1.261858 59 8 0 0.598721 0.565578 2.560533 60 8 0 0.096979 1.547710 0.674655 61 6 0 1.215092 -0.416262 3.430298 62 1 0 0.567475 -0.440155 4.306741 63 1 0 1.250759 -1.394591 2.955452 64 1 0 2.212976 -0.086759 3.723246 65 6 0 7.165410 -0.098212 0.372206 66 6 0 6.906900 1.967973 1.525593 67 6 0 5.719903 1.450887 2.356544 68 6 0 5.797744 -0.083189 2.503994 69 6 0 5.974953 -0.728764 1.116492 70 1 0 8.083117 -0.345290 0.916566 71 1 0 4.803658 1.700104 1.811449 72 1 0 6.665618 -0.337430 3.122198 73 1 0 6.128355 -1.810992 1.228985 74 1 0 6.767085 3.024259 1.273971 75 8 0 7.010638 1.315206 0.270628 76 8 0 8.055193 1.780704 2.327890 77 1 0 8.792086 2.278936 1.939649 78 8 0 5.642553 2.125432 3.591861 79 1 0 6.525907 2.068547 3.995122 80 8 0 4.674456 -0.635399 3.161960 81 1 0 3.902990 -0.490544 2.585160 82 6 0 7.291430 -0.620547 -1.060954 83 8 0 8.397368 -1.361934 -1.192589 84 8 0 6.500477 -0.419056 -1.961421 85 6 0 8.628753 -1.930286 -2.500524 86 1 0 8.711382 -1.135778 -3.245190 87 1 0 9.564519 -2.480700 -2.413504 88 1 0 7.808599 -2.598600 -2.773447 89 6 0 -3.130866 1.635004 -5.416078 90 1 0 -3.148295 1.270964 -6.441581 91 1 0 -4.108647 2.028500 -5.128682 92 1 0 -2.368233 2.404941 -5.286215 93 19 0 -2.486715 1.820668 0.079835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944054 0.0243918 0.0219436 Leave Link 202 at Thu Oct 23 12:21:12 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.3473705416 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:21:12 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:21:15 2014, MaxMem= 1048576000 cpu: 23.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:21:15 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000085 0.000041 -0.000024 Rot= 1.000000 0.000005 -0.000002 0.000003 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 12:21:17 2014, MaxMem= 1048576000 cpu: 17.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542419520 DIIS: error= 1.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542419520 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 5.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.00D-04 OVMax= 2.27D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 E= -3496.07542515711 Delta-E= -0.000000961905 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542515711 IErMin= 2 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 5.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.48D-05 DE=-9.62D-07 OVMax= 6.58D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.07D+00 E= -3496.07542515215 Delta-E= 0.000000004955 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07542515711 IErMin= 2 ErrMin= 2.66D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.665D+00 0.385D+00 Coeff: -0.502D-01 0.665D+00 0.385D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.28D-05 DE= 4.95D-09 OVMax= 5.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.77D-08 CP: 1.00D+00 1.08D+00 4.18D-01 E= -3496.07542517232 Delta-E= -0.000000020169 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542517232 IErMin= 4 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.219D+00 0.214D+00 0.586D+00 Coeff: -0.185D-01 0.219D+00 0.214D+00 0.586D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=7.03D-06 DE=-2.02D-08 OVMax= 1.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.09D+00 4.83D-01 6.55D-01 E= -3496.07542517298 Delta-E= -0.000000000655 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542517298 IErMin= 5 ErrMin= 6.34D-07 ErrMax= 6.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.655D-01 0.942D-01 0.386D+00 0.461D+00 Coeff: -0.610D-02 0.655D-01 0.942D-01 0.386D+00 0.461D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.12D-06 DE=-6.55D-10 OVMax= 2.97D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.38D-01 5.98D-01 E= -3496.07542517343 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542517343 IErMin= 6 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-03 0.167D-02 0.180D-01 0.113D+00 0.211D+00 0.657D+00 Coeff: -0.527D-03 0.167D-02 0.180D-01 0.113D+00 0.211D+00 0.657D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=7.02D-07 DE=-4.55D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -3496.07542517 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 KE= 3.470082223061D+03 PE=-2.577106305071D+04 EE= 1.000555803194D+04 Leave Link 502 at Thu Oct 23 12:23:40 2014, MaxMem= 1048576000 cpu: 1135.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:23:40 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:23:40 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:24:52 2014, MaxMem= 1048576000 cpu: 574.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90344098D+00 5.87693577D-01-2.28812369D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003162 0.000002315 0.000003423 2 6 0.000000705 0.000003143 0.000004627 3 6 0.000000826 -0.000003532 0.000000626 4 6 -0.000003788 -0.000003678 -0.000001695 5 6 0.000002874 0.000003005 0.000000747 6 1 -0.000000921 -0.000001281 0.000000041 7 1 0.000001309 0.000000972 -0.000000279 8 1 -0.000000329 0.000000842 0.000000519 9 1 -0.000001581 0.000000549 0.000000835 10 8 -0.000000221 -0.000000521 -0.000004317 11 8 -0.000001247 -0.000005069 0.000001166 12 8 0.000001004 0.000001641 -0.000002552 13 1 -0.000001137 -0.000001006 0.000002307 14 8 0.000000654 0.000002450 0.000005885 15 1 0.000000829 0.000000883 0.000000228 16 6 0.000010816 -0.000000965 0.000002624 17 8 -0.000004853 -0.000000672 -0.000009164 18 8 0.000001177 0.000008361 0.000001128 19 6 0.000007230 0.000006210 0.000003281 20 1 0.000001463 0.000002355 0.000000640 21 1 0.000003403 0.000004468 -0.000002344 22 1 -0.000006316 0.000009505 -0.000004001 23 6 -0.000007189 -0.000004847 0.000009569 24 6 -0.000005684 0.000000003 0.000009695 25 6 0.000004671 -0.000000787 0.000001832 26 6 -0.000000793 -0.000000282 0.000000610 27 6 0.000002556 0.000001524 0.000001157 28 1 -0.000000104 -0.000003121 0.000000569 29 1 -0.000001200 0.000000853 0.000003815 30 1 -0.000000453 -0.000001671 0.000003744 31 1 -0.000001206 -0.000002051 0.000001288 32 1 0.000001346 0.000001740 -0.000000369 33 8 0.000003316 -0.000002397 -0.000007987 34 8 0.000006396 -0.000002548 -0.000006899 35 8 -0.000002669 0.000000501 0.000002342 36 1 -0.000001013 -0.000001459 0.000003735 37 8 -0.000002544 -0.000000576 0.000005582 38 1 -0.000000347 0.000000557 0.000003746 39 6 0.000002745 0.000002050 0.000001239 40 8 -0.000001938 -0.000004694 -0.000000240 41 8 -0.000002362 -0.000004226 -0.000004217 42 6 0.000000697 0.000003560 0.000001768 43 6 0.000015540 0.000002688 -0.000005469 44 6 -0.000002217 0.000001873 0.000006161 45 6 0.000001603 -0.000003517 0.000000664 46 6 -0.000008621 0.000000046 0.000007024 47 1 -0.000001076 -0.000000062 -0.000001194 48 1 -0.000000512 -0.000002721 -0.000000812 49 1 -0.000001921 -0.000001714 0.000001776 50 1 0.000000222 -0.000001713 -0.000001917 51 1 -0.000000454 0.000001416 0.000002259 52 8 -0.000012686 -0.000003132 0.000009062 53 8 0.000000569 -0.000008008 -0.000012326 54 8 0.000002751 -0.000005418 -0.000005239 55 1 -0.000002504 0.000000964 0.000000032 56 8 -0.000001094 0.000000991 0.000001940 57 1 0.000000393 -0.000000277 0.000002508 58 6 0.000009866 -0.000001136 0.000002415 59 8 -0.000002585 0.000001285 -0.000000259 60 8 -0.000004685 0.000004692 -0.000005869 61 6 0.000005482 0.000007813 0.000000665 62 1 0.000000779 0.000003770 -0.000000055 63 1 -0.000000244 0.000000529 -0.000000299 64 1 -0.000001248 0.000002340 -0.000000791 65 6 -0.000000101 0.000025020 -0.000001684 66 6 -0.000000504 0.000001503 -0.000002862 67 6 0.000001049 0.000005659 -0.000002063 68 6 -0.000003015 -0.000005420 0.000001197 69 6 -0.000002879 0.000000635 0.000010575 70 1 0.000002301 -0.000002472 -0.000002855 71 1 -0.000000415 -0.000000320 -0.000002084 72 1 0.000001556 0.000001745 -0.000001750 73 1 0.000000883 0.000000728 -0.000003406 74 1 0.000000924 0.000000012 -0.000003945 75 8 0.000000964 -0.000016565 -0.000001409 76 8 0.000001779 0.000002125 -0.000004136 77 1 0.000000851 0.000001317 -0.000003463 78 8 0.000002718 0.000004806 -0.000006405 79 1 0.000000346 0.000000826 -0.000002401 80 8 0.000003041 0.000004808 -0.000004880 81 1 0.000001034 0.000002010 0.000000700 82 6 -0.000009253 -0.000005940 -0.000008970 83 8 0.000006505 -0.000003507 0.000000378 84 8 0.000000167 -0.000000708 0.000004979 85 6 -0.000002160 -0.000003070 0.000000032 86 1 -0.000000567 -0.000004017 -0.000001411 87 1 -0.000000589 -0.000003201 -0.000000020 88 1 -0.000001000 -0.000002774 0.000000054 89 6 0.000000048 -0.000002671 -0.000001657 90 1 -0.000001516 -0.000004919 -0.000000854 91 1 -0.000001224 -0.000004297 -0.000001012 92 1 -0.000001181 -0.000004303 -0.000001751 93 19 -0.000000076 0.000000177 0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025020 RMS 0.000004123 Leave Link 716 at Thu Oct 23 12:24:52 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 0.000014463 RMS 0.000001711 Search for a local minimum. Step number 70 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17115D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -2.24D-08 DEPred=-1.42D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.49D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 ITU= -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 0 ITU= 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00061 0.00100 0.00134 0.00186 Eigenvalues --- 0.00315 0.00349 0.00388 0.00417 0.00459 Eigenvalues --- 0.00539 0.00669 0.00693 0.00749 0.00911 Eigenvalues --- 0.00946 0.01060 0.01218 0.01266 0.01310 Eigenvalues --- 0.01352 0.01409 0.01480 0.01512 0.01531 Eigenvalues --- 0.01580 0.01589 0.01619 0.01669 0.01683 Eigenvalues --- 0.01718 0.01790 0.01888 0.01904 0.01984 Eigenvalues --- 0.02064 0.02252 0.02312 0.02459 0.02628 Eigenvalues --- 0.02740 0.02790 0.02910 0.02979 0.03137 Eigenvalues --- 0.03448 0.03489 0.03595 0.03730 0.03957 Eigenvalues --- 0.04041 0.04135 0.04317 0.04392 0.04480 Eigenvalues --- 0.04609 0.04625 0.04708 0.04757 0.04836 Eigenvalues --- 0.04850 0.04889 0.04955 0.04963 0.05073 Eigenvalues --- 0.05104 0.05163 0.05196 0.05315 0.05462 Eigenvalues --- 0.05508 0.05556 0.05592 0.05687 0.05705 Eigenvalues --- 0.05844 0.05921 0.06082 0.06153 0.06239 Eigenvalues --- 0.06349 0.06482 0.06546 0.06624 0.06772 Eigenvalues --- 0.06838 0.07017 0.07044 0.07113 0.07137 Eigenvalues --- 0.07158 0.07238 0.07370 0.07506 0.07524 Eigenvalues --- 0.07693 0.07785 0.07818 0.07964 0.08039 Eigenvalues --- 0.08168 0.08233 0.08514 0.08776 0.08832 Eigenvalues --- 0.09202 0.09664 0.10103 0.10314 0.10360 Eigenvalues --- 0.10379 0.10510 0.10788 0.10804 0.10943 Eigenvalues --- 0.11242 0.11295 0.11597 0.12162 0.12743 Eigenvalues --- 0.12787 0.13366 0.13644 0.14052 0.14544 Eigenvalues --- 0.14830 0.15192 0.15367 0.15527 0.15843 Eigenvalues --- 0.15938 0.15943 0.15995 0.16003 0.16007 Eigenvalues --- 0.16008 0.16017 0.16032 0.16035 0.16071 Eigenvalues --- 0.16079 0.16110 0.16181 0.16308 0.16471 Eigenvalues --- 0.16841 0.16941 0.17190 0.17569 0.17625 Eigenvalues --- 0.18224 0.18403 0.18964 0.18993 0.19596 Eigenvalues --- 0.19931 0.20060 0.20586 0.20599 0.21014 Eigenvalues --- 0.21267 0.22148 0.22516 0.23318 0.23836 Eigenvalues --- 0.24591 0.24978 0.25026 0.25105 0.25267 Eigenvalues --- 0.25349 0.25609 0.25877 0.26062 0.26285 Eigenvalues --- 0.26484 0.26558 0.26761 0.26829 0.26963 Eigenvalues --- 0.27355 0.27457 0.27795 0.27987 0.28835 Eigenvalues --- 0.28999 0.29337 0.29806 0.30182 0.30633 Eigenvalues --- 0.31331 0.31384 0.31454 0.31479 0.31559 Eigenvalues --- 0.31597 0.31649 0.31660 0.31764 0.31792 Eigenvalues --- 0.31824 0.31896 0.31942 0.31969 0.31996 Eigenvalues --- 0.32029 0.32044 0.32120 0.32299 0.32856 Eigenvalues --- 0.33776 0.33875 0.34028 0.34149 0.34185 Eigenvalues --- 0.34193 0.34222 0.34226 0.34236 0.34272 Eigenvalues --- 0.34380 0.34423 0.34467 0.34486 0.35226 Eigenvalues --- 0.36118 0.37705 0.38501 0.39375 0.40001 Eigenvalues --- 0.40360 0.40747 0.40923 0.41219 0.41851 Eigenvalues --- 0.42035 0.42727 0.43056 0.43151 0.43374 Eigenvalues --- 0.43609 0.44047 0.44599 0.44841 0.45148 Eigenvalues --- 0.45318 0.45665 0.45693 0.45969 0.46704 Eigenvalues --- 0.49284 0.49354 0.52071 0.53554 0.54019 Eigenvalues --- 0.54321 0.54944 0.56019 0.56410 0.56944 Eigenvalues --- 0.57445 0.57666 0.57914 0.57950 0.58112 Eigenvalues --- 0.58196 0.69077 0.83047 0.90515 0.95218 Eigenvalues --- 0.96782 0.98716 1.01204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-3.46969021D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.87D-08 SmlDif= 1.00D-05 RMS Error= 0.6174370080D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.62017 -0.29290 -0.77355 0.40245 0.04383 Iteration 1 RMS(Cart)= 0.00036578 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.12D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53663 R2 2.58889 0.00000 -0.00001 0.00000 0.00000 2.58889 R3 2.85258 0.00000 0.00001 -0.00001 0.00000 2.85257 R4 2.89707 0.00000 0.00000 0.00000 -0.00001 2.89706 R5 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R6 2.69887 0.00000 0.00001 0.00000 0.00001 2.69887 R7 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R8 2.89792 0.00000 0.00000 0.00000 0.00000 2.89792 R9 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R10 2.69541 0.00000 -0.00001 0.00000 -0.00002 2.69539 R11 2.84771 0.00000 0.00001 0.00000 0.00001 2.84772 R12 2.07797 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70292 0.00000 -0.00001 0.00000 -0.00002 2.70290 R14 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R15 5.86942 0.00000 -0.00041 -0.00041 -0.00081 5.86861 R16 2.69715 0.00000 -0.00001 0.00000 -0.00001 2.69714 R17 5.29688 0.00000 0.00009 -0.00005 0.00003 5.29692 R18 1.83866 0.00000 0.00000 0.00000 0.00000 1.83867 R19 1.83364 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28142 0.00000 0.00000 0.00000 0.00000 2.28142 R22 2.71606 0.00000 0.00002 0.00000 0.00002 2.71608 R23 10.44814 -0.00001 -0.00047 -0.00055 -0.00102 10.44711 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06344 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 9.14607 0.00000 0.00015 -0.00022 -0.00007 9.14600 R28 2.91496 0.00000 0.00001 -0.00001 0.00000 2.91497 R29 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R30 2.69832 0.00000 -0.00002 0.00000 -0.00001 2.69831 R31 2.88412 0.00000 0.00000 0.00001 0.00000 2.88413 R32 2.89672 0.00000 0.00000 0.00000 0.00000 2.89672 R33 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R34 2.69817 0.00000 -0.00002 0.00001 -0.00002 2.69816 R35 2.67378 0.00000 0.00001 0.00000 0.00001 2.67378 R36 2.94075 0.00000 0.00001 0.00000 0.00001 2.94075 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66853 0.00000 0.00000 0.00000 0.00000 2.66852 R39 2.92229 0.00000 0.00001 0.00000 0.00001 2.92230 R40 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R41 2.67119 0.00000 0.00000 0.00001 0.00000 2.67119 R42 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R43 5.46996 0.00000 0.00016 0.00012 0.00028 5.47024 R44 2.71295 -0.00001 -0.00002 0.00000 -0.00002 2.71293 R45 1.85922 0.00000 0.00000 0.00000 0.00000 1.85923 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31132 0.00000 0.00000 0.00000 0.00000 2.31132 R49 2.73993 0.00000 0.00001 0.00000 0.00001 2.73994 R50 2.91363 0.00000 0.00002 0.00000 0.00002 2.91365 R51 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 R52 2.70414 0.00000 -0.00002 0.00000 -0.00001 2.70413 R53 2.90545 0.00000 0.00000 0.00000 0.00000 2.90546 R54 2.93684 0.00000 0.00001 -0.00001 0.00000 2.93684 R55 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R56 2.73166 0.00001 -0.00001 0.00001 0.00000 2.73166 R57 2.63330 -0.00001 -0.00002 0.00000 -0.00002 2.63329 R58 2.89736 0.00000 -0.00001 0.00000 -0.00001 2.89736 R59 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R60 2.66348 0.00000 0.00001 0.00001 0.00001 2.66350 R61 2.94707 0.00000 0.00000 0.00000 0.00001 2.94708 R62 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R63 2.70277 0.00000 0.00000 0.00000 0.00000 2.70278 R64 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R65 2.71074 0.00000 -0.00002 0.00000 -0.00001 2.71073 R66 1.85322 0.00000 0.00000 0.00000 0.00000 1.85321 R67 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 R68 2.50169 0.00000 0.00001 0.00000 0.00000 2.50169 R69 2.31585 0.00001 -0.00001 0.00001 -0.00001 2.31584 R70 2.73874 0.00000 -0.00002 0.00000 -0.00002 2.73873 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 R73 2.06159 0.00000 0.00001 0.00000 0.00000 2.06159 R74 2.90843 0.00000 0.00002 0.00000 0.00002 2.90845 R75 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R76 2.69379 -0.00001 -0.00003 -0.00001 -0.00003 2.69375 R77 2.89237 0.00000 0.00000 0.00001 0.00001 2.89238 R78 2.90724 0.00000 0.00001 0.00000 0.00001 2.90725 R79 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 R80 2.68035 0.00000 -0.00003 0.00000 -0.00002 2.68033 R81 2.67069 0.00000 0.00000 0.00000 0.00000 2.67069 R82 2.91606 0.00000 -0.00001 0.00001 0.00000 2.91605 R83 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R84 2.66378 0.00000 0.00001 0.00000 0.00001 2.66378 R85 2.91124 0.00000 0.00000 0.00000 0.00000 2.91124 R86 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67223 0.00000 0.00000 0.00000 -0.00001 2.67222 R88 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R89 1.83409 0.00000 0.00000 0.00000 0.00000 1.83409 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 0.00000 0.00000 0.00000 1.84075 R92 2.52834 0.00001 0.00000 0.00001 0.00000 2.52834 R93 2.29665 0.00000 0.00000 0.00000 0.00000 2.29665 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15150 A2 2.20926 0.00000 0.00004 0.00001 0.00005 2.20931 A3 1.91988 0.00000 -0.00003 0.00000 -0.00003 1.91985 A4 1.95369 0.00000 0.00003 0.00000 0.00003 1.95372 A5 1.91345 0.00000 -0.00002 0.00000 -0.00002 1.91343 A6 1.94656 0.00000 0.00001 0.00001 0.00001 1.94658 A7 1.91465 0.00000 0.00000 0.00001 0.00001 1.91466 A8 1.95733 0.00000 0.00000 0.00001 0.00000 1.95734 A9 1.76928 0.00000 -0.00002 -0.00002 -0.00004 1.76924 A10 1.88723 0.00000 0.00000 -0.00001 -0.00001 1.88722 A11 1.91367 0.00000 0.00001 0.00001 0.00002 1.91368 A12 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A13 1.87679 0.00000 0.00000 0.00001 0.00000 1.87680 A14 1.91450 0.00000 -0.00001 -0.00001 -0.00003 1.91447 A15 1.94375 0.00000 0.00001 0.00001 0.00002 1.94377 A16 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A17 1.88780 0.00000 -0.00001 0.00000 -0.00002 1.88778 A18 1.82916 0.00000 0.00001 0.00000 0.00001 1.82918 A19 1.91168 0.00000 -0.00001 0.00000 -0.00001 1.91167 A20 1.97421 0.00000 -0.00001 0.00000 0.00000 1.97421 A21 1.93297 0.00000 0.00001 0.00001 0.00002 1.93299 A22 2.12821 0.00000 0.00000 0.00000 0.00000 2.12820 A23 2.08439 0.00000 0.00000 0.00000 0.00001 2.08440 A24 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A25 2.02586 0.00000 0.00001 0.00001 0.00002 2.02588 A26 2.19328 0.00000 0.00001 -0.00006 -0.00004 2.19324 A27 1.61180 0.00000 0.00016 0.00009 0.00025 1.61205 A28 2.12621 0.00000 0.00004 0.00002 0.00006 2.12627 A29 1.85515 0.00000 -0.00003 -0.00005 -0.00008 1.85507 A30 2.26898 0.00000 0.00003 0.00004 0.00007 2.26906 A31 1.88346 0.00000 0.00001 0.00001 0.00002 1.88348 A32 1.89907 0.00000 0.00000 0.00000 0.00000 1.89907 A33 2.08395 0.00000 -0.00001 -0.00001 -0.00002 2.08394 A34 2.09996 0.00000 0.00001 0.00001 0.00002 2.09998 A35 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A36 2.17005 0.00000 -0.00001 0.00000 -0.00001 2.17004 A37 0.75261 0.00000 -0.00019 -0.00010 -0.00029 0.75232 A38 1.54264 0.00000 0.00016 0.00008 0.00024 1.54288 A39 1.91990 0.00000 0.00001 0.00000 0.00001 1.91991 A40 1.85070 0.00000 -0.00002 0.00000 -0.00002 1.85069 A41 1.95543 0.00000 0.00000 0.00000 -0.00001 1.95543 A42 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A43 1.91450 0.00000 0.00001 0.00000 0.00001 1.91450 A44 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0.00045 0.47753 D241 -0.08353 0.00000 0.00005 0.00009 0.00015 -0.08338 D242 3.03832 0.00000 0.00003 0.00006 0.00009 3.03840 D243 -2.82682 0.00000 0.00003 -0.00008 -0.00005 -2.82687 D244 -0.74897 0.00000 0.00004 -0.00009 -0.00004 -0.74901 D245 1.40735 0.00000 0.00003 -0.00008 -0.00005 1.40730 D246 -3.05888 0.00000 0.00006 -0.00001 0.00005 -3.05883 D247 1.14349 0.00000 0.00001 -0.00001 0.00000 1.14350 D248 -0.97634 0.00000 0.00002 -0.00002 0.00001 -0.97634 D249 1.10462 0.00000 0.00004 -0.00001 0.00003 1.10465 D250 -0.97619 0.00000 0.00000 -0.00001 -0.00002 -0.97621 D251 -3.09603 0.00000 0.00001 -0.00002 -0.00001 -3.09604 D252 -0.96626 0.00000 0.00003 -0.00001 0.00002 -0.96624 D253 -3.04707 0.00000 -0.00002 -0.00001 -0.00003 -3.04710 D254 1.11628 0.00000 -0.00001 -0.00002 -0.00003 1.11625 D255 1.03209 0.00000 -0.00004 0.00001 -0.00003 1.03206 D256 -1.06581 0.00000 -0.00004 0.00001 -0.00004 -1.06585 D257 -3.11969 -0.00001 -0.00006 0.00001 -0.00005 -3.11974 D258 -1.95874 0.00000 0.00013 -0.00003 0.00009 -1.95865 D259 1.16492 0.00000 0.00014 -0.00003 0.00010 1.16502 D260 0.13137 0.00000 0.00009 -0.00003 0.00006 0.13143 D261 -3.02816 0.00000 0.00010 -0.00003 0.00007 -3.02809 D262 2.20673 0.00000 0.00012 -0.00003 0.00009 2.20682 D263 -0.95280 0.00000 0.00013 -0.00003 0.00010 -0.95271 D264 2.97322 0.00000 0.00000 -0.00002 -0.00002 2.97320 D265 0.91347 0.00000 -0.00001 -0.00002 -0.00003 0.91344 D266 -1.10746 0.00000 0.00000 -0.00002 -0.00002 -1.10748 D267 0.94488 0.00000 -0.00001 -0.00002 -0.00003 0.94485 D268 -1.11487 0.00000 -0.00002 -0.00002 -0.00004 -1.11491 D269 -3.13580 0.00000 -0.00001 -0.00002 -0.00003 -3.13583 D270 -1.20487 0.00000 -0.00001 -0.00004 -0.00005 -1.20491 D271 3.01857 0.00000 -0.00002 -0.00004 -0.00005 3.01852 D272 0.99764 0.00000 -0.00001 -0.00004 -0.00005 0.99759 D273 -1.02444 0.00000 0.00005 0.00000 0.00005 -1.02439 D274 -3.11487 0.00000 0.00005 0.00000 0.00006 -3.11482 D275 1.06080 0.00000 0.00004 0.00001 0.00006 1.06086 D276 -2.90936 0.00000 -0.00002 0.00000 -0.00002 -2.90938 D277 -0.81274 0.00000 -0.00005 -0.00001 -0.00005 -0.81279 D278 1.22561 0.00000 -0.00003 -0.00001 -0.00004 1.22557 D279 -0.89717 0.00000 -0.00003 0.00002 -0.00001 -0.89717 D280 1.17621 0.00000 -0.00006 0.00002 -0.00004 1.17617 D281 -3.05376 0.00000 -0.00006 0.00002 -0.00004 -3.05380 D282 1.15234 0.00000 -0.00004 0.00002 -0.00002 1.15232 D283 -3.05747 0.00000 -0.00007 0.00002 -0.00005 -3.05752 D284 -1.00426 0.00000 -0.00007 0.00002 -0.00005 -1.00431 D285 -3.07525 0.00000 -0.00002 0.00002 -0.00001 -3.07526 D286 -1.00187 0.00000 -0.00006 0.00002 -0.00004 -1.00191 D287 1.05134 0.00000 -0.00006 0.00002 -0.00004 1.05130 D288 -0.89796 0.00000 0.00009 -0.00005 0.00004 -0.89792 D289 1.27549 0.00000 0.00009 -0.00004 0.00005 1.27554 D290 -2.93107 0.00000 0.00011 -0.00005 0.00006 -2.93101 D291 -1.13111 0.00000 0.00005 0.00000 0.00005 -1.13107 D292 0.92096 0.00000 0.00003 0.00000 0.00003 0.92098 D293 3.04609 0.00000 0.00000 0.00000 0.00000 3.04609 D294 3.07561 0.00000 0.00007 0.00000 0.00007 3.07567 D295 -1.15551 0.00000 0.00005 -0.00001 0.00005 -1.15546 D296 0.96962 0.00000 0.00002 0.00000 0.00002 0.96964 D297 1.05417 0.00000 0.00007 -0.00001 0.00007 1.05424 D298 3.10624 0.00000 0.00006 -0.00001 0.00005 3.10628 D299 -1.05181 0.00000 0.00002 -0.00001 0.00002 -1.05180 D300 1.14814 0.00000 -0.00023 -0.00003 -0.00026 1.14788 D301 -1.00232 0.00000 -0.00024 -0.00003 -0.00027 -1.00259 D302 -3.05231 0.00000 -0.00023 -0.00003 -0.00026 -3.05257 D303 3.13031 0.00000 -0.00001 -0.00001 -0.00002 3.13029 D304 0.00625 0.00000 -0.00002 -0.00001 -0.00002 0.00623 D305 1.04378 0.00000 -0.00010 -0.00003 -0.00013 1.04365 D306 3.13161 0.00000 -0.00009 -0.00003 -0.00012 3.13148 D307 -1.06364 0.00000 -0.00010 -0.00003 -0.00013 -1.06377 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003125 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.108856D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:24:53 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.154541 0.834188 1.513663 2 6 0 -5.304937 -0.125894 -0.484572 3 6 0 -6.016967 0.988371 -1.260260 4 6 0 -7.390544 1.214892 -0.617110 5 6 0 -7.265458 1.248395 0.884264 6 1 0 -6.185750 0.667220 -2.295681 7 1 0 -7.781915 2.178178 -0.974974 8 1 0 -8.099256 1.623405 1.466811 9 1 0 -5.879132 -1.056481 -0.486809 10 8 0 -5.077092 0.296046 0.860701 11 8 0 -3.987847 -0.314079 -0.943157 12 8 0 -5.256824 2.194122 -1.207437 13 1 0 -4.635235 2.189108 -1.955964 14 8 0 -8.198077 0.132876 -1.089259 15 1 0 -9.015552 0.101743 -0.567453 16 6 0 -5.930523 0.786601 3.005706 17 8 0 -6.572774 1.668046 3.800488 18 8 0 -5.229897 -0.069129 3.489821 19 6 0 -6.924735 3.005517 3.409212 20 1 0 -8.004220 3.076270 3.247703 21 1 0 -6.646900 3.647968 4.247288 22 1 0 -6.395971 3.321192 2.506749 23 6 0 -2.383993 -0.654182 -2.593638 24 6 0 -1.408126 -1.352627 -0.482854 25 6 0 -1.882077 -2.735054 -0.945440 26 6 0 -3.347008 -2.649748 -1.463509 27 6 0 -3.679523 -1.234172 -1.989797 28 1 0 -1.943892 -1.366577 -3.296760 29 1 0 -1.869779 -3.393863 -0.063364 30 1 0 -3.408255 -3.342011 -2.315314 31 1 0 -4.489059 -1.280821 -2.727445 32 1 0 -2.041508 -1.036433 0.355172 33 8 0 -1.485321 -0.374273 -1.519910 34 8 0 -0.091060 -1.394125 0.032481 35 8 0 -1.073023 -3.238498 -1.987583 36 1 0 -0.173675 -3.405393 -1.625232 37 8 0 -4.307937 -2.944914 -0.469742 38 1 0 -4.271169 -3.893230 -0.268868 39 6 0 -2.664591 0.666946 -3.304422 40 8 0 -2.803557 0.475760 -4.609163 41 8 0 -2.799782 1.746340 -2.745318 42 6 0 1.813082 -0.028855 0.393725 43 6 0 3.764035 -1.404238 0.279887 44 6 0 3.362702 -1.577542 -1.211471 45 6 0 1.870693 -1.900295 -1.354600 46 6 0 1.006279 -0.795342 -0.673433 47 1 0 2.424434 0.732217 -0.101362 48 1 0 3.945702 -2.418578 -1.613901 49 1 0 1.640959 -1.934189 -2.422108 50 1 0 0.644513 -0.089234 -1.414329 51 1 0 4.050878 -2.356874 0.734834 52 8 0 2.659287 -0.947221 1.092436 53 8 0 4.808184 -0.482294 0.319204 54 8 0 3.576437 -0.397765 -1.952433 55 1 0 4.530156 -0.179185 -1.886300 56 8 0 1.562202 -3.202872 -0.850879 57 1 0 1.356332 -3.109416 0.094599 58 6 0 0.796008 0.730280 1.261586 59 8 0 0.598675 0.565772 2.560256 60 8 0 0.097061 1.547847 0.674318 61 6 0 1.215033 -0.415972 3.430123 62 1 0 0.567379 -0.439820 4.306541 63 1 0 1.250764 -1.394342 2.955363 64 1 0 2.212894 -0.086411 3.723094 65 6 0 7.165356 -0.098123 0.372351 66 6 0 6.906471 1.967860 1.525989 67 6 0 5.719483 1.450491 2.356786 68 6 0 5.797522 -0.083594 2.504031 69 6 0 5.974903 -0.728938 1.116446 70 1 0 8.083047 -0.345186 0.916747 71 1 0 4.803250 1.699670 1.811653 72 1 0 6.665411 -0.337803 3.122226 73 1 0 6.128451 -1.811164 1.228769 74 1 0 6.766499 3.024157 1.274495 75 8 0 7.010430 1.315274 0.270961 76 8 0 8.054719 1.780693 2.328377 77 1 0 8.791573 2.279069 1.940246 78 8 0 5.641957 2.124857 3.592193 79 1 0 6.525305 2.068067 3.995484 80 8 0 4.674293 -0.636051 3.161885 81 1 0 3.902777 -0.491016 2.585199 82 6 0 7.291534 -0.620282 -1.060866 83 8 0 8.397511 -1.361619 -1.192480 84 8 0 6.500667 -0.418700 -1.961385 85 6 0 8.629031 -1.929821 -2.500456 86 1 0 8.711567 -1.135238 -3.245051 87 1 0 9.564875 -2.480106 -2.413448 88 1 0 7.808986 -2.598235 -2.773465 89 6 0 -3.130969 1.634921 -5.416253 90 1 0 -3.148446 1.270870 -6.441751 91 1 0 -4.108734 2.028422 -5.128810 92 1 0 -2.368326 2.404856 -5.286433 93 19 0 -2.486710 1.820646 0.079774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944030 0.0243932 0.0219444 Leave Link 202 at Thu Oct 23 12:24:53 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.4112128293 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:24:53 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:24:56 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:24:56 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000060 0.000023 -0.000027 Rot= 1.000000 0.000004 -0.000001 0.000003 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 12:24:58 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542432036 DIIS: error= 1.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542432036 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.91D-04 OVMax= 2.19D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 E= -3496.07542517548 Delta-E= -0.000000855123 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542517548 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.106D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.56D-05 DE=-8.55D-07 OVMax= 6.54D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.07D+00 E= -3496.07542517263 Delta-E= 0.000000002859 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07542517548 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.661D+00 0.389D+00 Coeff: -0.501D-01 0.661D+00 0.389D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=2.25D-05 DE= 2.86D-09 OVMax= 5.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 1.09D+00 4.08D-01 E= -3496.07542518874 Delta-E= -0.000000016114 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542518874 IErMin= 4 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.210D+00 0.216D+00 0.592D+00 Coeff: -0.177D-01 0.210D+00 0.216D+00 0.592D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=6.20D-06 DE=-1.61D-08 OVMax= 1.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.09D+00 4.85D-01 6.77D-01 E= -3496.07542518998 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542518998 IErMin= 5 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.637D-01 0.979D-01 0.389D+00 0.455D+00 Coeff: -0.595D-02 0.637D-01 0.979D-01 0.389D+00 0.455D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.90D-06 DE=-1.24D-09 OVMax= 3.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.47D-09 CP: 1.00D+00 1.09D+00 4.87D-01 7.57D-01 5.94D-01 E= -3496.07542519040 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542519040 IErMin= 6 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03-0.251D-03 0.183D-01 0.115D+00 0.219D+00 0.649D+00 Coeff: -0.380D-03-0.251D-03 0.183D-01 0.115D+00 0.219D+00 0.649D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=7.18D-07 DE=-4.27D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -3496.07542519 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0075 KE= 3.470082253356D+03 PE=-2.577119076156D+04 EE= 1.000562187019D+04 Leave Link 502 at Thu Oct 23 12:27:20 2014, MaxMem= 1048576000 cpu: 1132.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:27:21 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:27:21 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 12:28:33 2014, MaxMem= 1048576000 cpu: 577.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90470110D+00 5.87549564D-01-2.28772342D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000034 0.000003491 0.000006052 2 6 0.000001803 0.000004019 0.000005236 3 6 -0.000000194 -0.000004428 -0.000000424 4 6 -0.000001708 -0.000000929 0.000001037 5 6 0.000001187 0.000002689 -0.000000008 6 1 -0.000000773 -0.000001050 0.000000443 7 1 0.000000550 0.000000584 0.000000105 8 1 -0.000000256 0.000001587 0.000000342 9 1 -0.000002513 0.000000846 0.000000501 10 8 0.000001411 -0.000003213 -0.000005127 11 8 0.000000250 -0.000004071 0.000001350 12 8 0.000001189 0.000002534 -0.000001986 13 1 -0.000000913 -0.000001205 0.000001936 14 8 -0.000000334 0.000000766 0.000003661 15 1 0.000000514 0.000000354 0.000000903 16 6 0.000007800 0.000001614 -0.000000353 17 8 -0.000006015 0.000004334 -0.000008131 18 8 0.000001080 0.000006118 0.000001276 19 6 0.000007927 0.000000585 0.000005567 20 1 0.000001088 0.000002718 0.000000927 21 1 0.000003463 0.000005220 -0.000002715 22 1 -0.000006661 0.000009012 -0.000005273 23 6 -0.000008645 -0.000009154 0.000004998 24 6 -0.000004831 -0.000004967 0.000009503 25 6 0.000002701 -0.000000251 0.000002431 26 6 0.000000344 -0.000000546 -0.000001097 27 6 0.000003639 0.000000039 0.000001655 28 1 0.000000070 -0.000002686 0.000001062 29 1 -0.000000544 0.000001376 0.000004200 30 1 -0.000000799 -0.000001498 0.000003818 31 1 -0.000001534 -0.000002306 0.000001834 32 1 0.000001569 0.000003155 -0.000000277 33 8 0.000003289 0.000006000 -0.000005463 34 8 0.000000851 -0.000005800 -0.000004222 35 8 -0.000003235 0.000000416 0.000002544 36 1 -0.000000574 -0.000000708 0.000002838 37 8 -0.000003722 0.000000174 0.000005831 38 1 0.000000169 0.000000390 0.000003658 39 6 0.000000992 0.000002908 0.000001915 40 8 -0.000001550 -0.000003937 -0.000000729 41 8 -0.000001089 -0.000004750 -0.000002639 42 6 -0.000003011 0.000004317 -0.000002367 43 6 0.000014418 -0.000003152 -0.000010769 44 6 0.000000888 0.000003452 0.000005924 45 6 -0.000000380 -0.000001156 -0.000000147 46 6 0.000000030 0.000004467 0.000006155 47 1 0.000000086 0.000000605 -0.000001473 48 1 -0.000001075 -0.000002920 -0.000000650 49 1 -0.000001505 -0.000002384 0.000001995 50 1 -0.000000813 -0.000002349 -0.000001665 51 1 -0.000000726 0.000001726 0.000002599 52 8 -0.000010876 -0.000003569 0.000010525 53 8 -0.000002343 -0.000001727 -0.000008419 54 8 -0.000000149 -0.000006027 -0.000003671 55 1 -0.000001812 -0.000000942 0.000000550 56 8 -0.000000151 -0.000000182 0.000002565 57 1 0.000001759 -0.000000672 0.000002877 58 6 0.000011108 -0.000007784 0.000004858 59 8 -0.000004137 0.000005656 -0.000001938 60 8 -0.000005663 0.000007471 -0.000007896 61 6 0.000008296 0.000004563 0.000002233 62 1 0.000000674 0.000003881 0.000000022 63 1 -0.000001024 0.000001162 -0.000000244 64 1 -0.000001799 0.000002394 -0.000000894 65 6 -0.000001415 0.000012160 -0.000000193 66 6 -0.000001616 0.000004655 0.000002458 67 6 0.000002493 0.000007599 -0.000001110 68 6 -0.000001874 -0.000004657 -0.000000550 69 6 0.000004592 0.000000088 0.000007321 70 1 0.000002170 -0.000001598 -0.000002461 71 1 -0.000000835 -0.000001058 -0.000001233 72 1 0.000001070 0.000001869 -0.000001464 73 1 -0.000000737 0.000000909 -0.000001505 74 1 0.000001386 -0.000000131 -0.000004998 75 8 -0.000000508 -0.000011205 -0.000005155 76 8 0.000002324 0.000000108 -0.000005296 77 1 0.000000881 0.000001481 -0.000003384 78 8 0.000002333 0.000004128 -0.000008477 79 1 -0.000000186 0.000000705 -0.000002429 80 8 0.000002220 0.000005454 -0.000003124 81 1 0.000001238 0.000001046 -0.000000299 82 6 -0.000009147 -0.000001075 -0.000010047 83 8 0.000006523 -0.000004122 0.000000824 84 8 0.000000041 -0.000001871 0.000005886 85 6 -0.000002478 -0.000002800 0.000000585 86 1 -0.000000323 -0.000004001 -0.000001506 87 1 -0.000000658 -0.000003275 -0.000000026 88 1 -0.000001048 -0.000002723 -0.000000113 89 6 0.000000593 -0.000003957 -0.000000690 90 1 -0.000001515 -0.000004896 -0.000000879 91 1 -0.000001358 -0.000004174 -0.000001070 92 1 -0.000001287 -0.000004180 -0.000001703 93 19 -0.000000703 -0.000000742 0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014418 RMS 0.000003828 Leave Link 716 at Thu Oct 23 12:28:33 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 0.000012929 RMS 0.000001627 Search for a local minimum. Step number 71 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16273D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.70D-08 DEPred=-1.11D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.91D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 ITU= 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 1 ITU= 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00042 0.00057 0.00095 0.00129 0.00173 Eigenvalues --- 0.00288 0.00345 0.00362 0.00421 0.00460 Eigenvalues --- 0.00541 0.00659 0.00686 0.00745 0.00908 Eigenvalues --- 0.00953 0.01052 0.01216 0.01270 0.01306 Eigenvalues --- 0.01352 0.01408 0.01493 0.01508 0.01528 Eigenvalues --- 0.01580 0.01588 0.01622 0.01633 0.01696 Eigenvalues --- 0.01720 0.01793 0.01870 0.01899 0.02017 Eigenvalues --- 0.02053 0.02250 0.02309 0.02467 0.02639 Eigenvalues --- 0.02740 0.02818 0.02912 0.03027 0.03139 Eigenvalues --- 0.03439 0.03451 0.03544 0.03725 0.03955 Eigenvalues --- 0.04042 0.04140 0.04266 0.04392 0.04479 Eigenvalues --- 0.04601 0.04631 0.04713 0.04752 0.04839 Eigenvalues --- 0.04852 0.04926 0.04955 0.04965 0.05079 Eigenvalues --- 0.05084 0.05160 0.05186 0.05327 0.05467 Eigenvalues --- 0.05501 0.05555 0.05601 0.05691 0.05715 Eigenvalues --- 0.05842 0.05911 0.06087 0.06142 0.06237 Eigenvalues --- 0.06330 0.06530 0.06549 0.06628 0.06781 Eigenvalues --- 0.06834 0.07019 0.07044 0.07119 0.07137 Eigenvalues --- 0.07156 0.07240 0.07361 0.07467 0.07515 Eigenvalues --- 0.07600 0.07699 0.07847 0.07975 0.08008 Eigenvalues --- 0.08175 0.08234 0.08525 0.08783 0.08830 Eigenvalues --- 0.09211 0.09688 0.10072 0.10317 0.10361 Eigenvalues --- 0.10375 0.10521 0.10788 0.10803 0.10949 Eigenvalues --- 0.11232 0.11280 0.11574 0.12162 0.12725 Eigenvalues --- 0.12788 0.13343 0.13712 0.14155 0.14545 Eigenvalues --- 0.14857 0.15189 0.15336 0.15567 0.15862 Eigenvalues --- 0.15932 0.15953 0.15994 0.16003 0.16007 Eigenvalues --- 0.16009 0.16020 0.16033 0.16053 0.16071 Eigenvalues --- 0.16101 0.16115 0.16178 0.16305 0.16511 Eigenvalues --- 0.16668 0.16975 0.17179 0.17565 0.17620 Eigenvalues --- 0.18245 0.18395 0.18988 0.19052 0.19571 Eigenvalues --- 0.19970 0.20077 0.20540 0.20622 0.21027 Eigenvalues --- 0.21299 0.22095 0.22462 0.23315 0.23945 Eigenvalues --- 0.24628 0.25014 0.25030 0.25097 0.25274 Eigenvalues --- 0.25354 0.25609 0.25886 0.26101 0.26280 Eigenvalues --- 0.26516 0.26576 0.26755 0.26777 0.27062 Eigenvalues --- 0.27373 0.27445 0.27899 0.28404 0.28830 Eigenvalues --- 0.29026 0.29347 0.29819 0.30217 0.30687 Eigenvalues --- 0.31334 0.31390 0.31454 0.31473 0.31560 Eigenvalues --- 0.31597 0.31647 0.31655 0.31761 0.31792 Eigenvalues --- 0.31827 0.31886 0.31940 0.31972 0.32000 Eigenvalues --- 0.32018 0.32041 0.32115 0.32338 0.32867 Eigenvalues --- 0.33780 0.33878 0.34023 0.34149 0.34181 Eigenvalues --- 0.34195 0.34223 0.34226 0.34236 0.34269 Eigenvalues --- 0.34378 0.34388 0.34465 0.34496 0.35147 Eigenvalues --- 0.35754 0.37475 0.37977 0.39380 0.39992 Eigenvalues --- 0.40349 0.40528 0.40961 0.41369 0.41843 Eigenvalues --- 0.42177 0.42729 0.43098 0.43257 0.43522 Eigenvalues --- 0.43598 0.44068 0.44588 0.44859 0.45246 Eigenvalues --- 0.45263 0.45669 0.45731 0.46008 0.46589 Eigenvalues --- 0.49286 0.49492 0.52076 0.53526 0.53993 Eigenvalues --- 0.54320 0.54940 0.55942 0.56423 0.56939 Eigenvalues --- 0.57475 0.57701 0.57916 0.57978 0.58117 Eigenvalues --- 0.58186 0.68319 0.83030 0.91212 0.95185 Eigenvalues --- 0.96771 0.98617 1.01083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-3.02602336D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.99D-08 SmlDif= 1.00D-05 RMS Error= 0.5717956468D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.83298 -0.65043 -0.56161 0.40636 -0.02729 Iteration 1 RMS(Cart)= 0.00046959 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.58D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 0.00000 0.00000 0.00000 0.00000 2.53663 R2 2.58889 0.00000 0.00000 0.00000 0.00000 2.58889 R3 2.85257 0.00000 -0.00001 -0.00001 -0.00001 2.85256 R4 2.89706 0.00000 -0.00001 0.00000 -0.00001 2.89705 R5 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R6 2.69887 0.00000 0.00000 0.00000 0.00000 2.69887 R7 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R8 2.89792 0.00000 0.00000 0.00000 0.00000 2.89792 R9 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R10 2.69539 0.00000 -0.00001 0.00000 -0.00001 2.69538 R11 2.84772 0.00000 0.00001 0.00000 0.00001 2.84773 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70290 0.00000 -0.00002 0.00000 -0.00002 2.70288 R14 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R15 5.86861 0.00000 -0.00051 -0.00027 -0.00078 5.86782 R16 2.69714 0.00000 -0.00001 0.00000 -0.00001 2.69713 R17 5.29692 0.00000 0.00004 -0.00002 0.00002 5.29694 R18 1.83867 0.00000 0.00000 0.00000 0.00000 1.83867 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28142 0.00000 0.00000 0.00000 0.00000 2.28142 R22 2.71608 0.00000 0.00002 0.00000 0.00002 2.71610 R23 10.44711 -0.00001 -0.00073 -0.00034 -0.00108 10.44604 R24 2.06697 0.00000 0.00000 0.00000 0.00000 2.06696 R25 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R27 9.14600 0.00000 -0.00017 0.00015 -0.00002 9.14597 R28 2.91497 0.00000 0.00000 0.00000 0.00000 2.91496 R29 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R30 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0.00008 3.07576 D295 -1.15546 0.00000 0.00005 0.00001 0.00005 -1.15541 D296 0.96964 0.00000 0.00002 0.00002 0.00004 0.96968 D297 1.05424 0.00000 0.00006 0.00002 0.00008 1.05432 D298 3.10628 0.00000 0.00004 0.00001 0.00005 3.10633 D299 -1.05180 0.00000 0.00002 0.00002 0.00003 -1.05176 D300 1.14788 0.00000 -0.00023 0.00003 -0.00020 1.14768 D301 -1.00259 0.00000 -0.00023 0.00002 -0.00021 -1.00280 D302 -3.05257 0.00000 -0.00023 0.00002 -0.00020 -3.05277 D303 3.13029 0.00000 -0.00003 0.00002 -0.00001 3.13028 D304 0.00623 0.00000 -0.00003 0.00001 -0.00002 0.00621 D305 1.04365 0.00000 -0.00005 -0.00001 -0.00007 1.04358 D306 3.13148 0.00000 -0.00005 -0.00001 -0.00006 3.13142 D307 -1.06377 0.00000 -0.00005 -0.00002 -0.00007 -1.06384 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-9.390562D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:28:34 2014, MaxMem= 1048576000 cpu: 3.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.153906 0.834449 1.513880 2 6 0 -5.304814 -0.125967 -0.484435 3 6 0 -6.017151 0.988108 -1.260105 4 6 0 -7.390570 1.214600 -0.616606 5 6 0 -7.265052 1.248416 0.884729 6 1 0 -6.186191 0.666795 -2.295436 7 1 0 -7.782126 2.177787 -0.974538 8 1 0 -8.098719 1.623459 1.467441 9 1 0 -5.878922 -1.056608 -0.486359 10 8 0 -5.076628 0.296234 0.860698 11 8 0 -3.987815 -0.314105 -0.943304 12 8 0 -5.257131 2.193947 -1.207643 13 1 0 -4.635488 2.188748 -1.956126 14 8 0 -8.198137 0.132424 -1.088305 15 1 0 -9.015533 0.101417 -0.566370 16 6 0 -5.929289 0.787382 3.005843 17 8 0 -6.571741 1.668702 3.800605 18 8 0 -5.228003 -0.067817 3.489942 19 6 0 -6.924139 3.006048 3.409260 20 1 0 -8.003681 3.076500 3.248018 21 1 0 -6.646255 3.648664 4.247194 22 1 0 -6.395681 3.321762 2.506631 23 6 0 -2.384079 -0.654279 -2.593857 24 6 0 -1.408143 -1.352676 -0.483091 25 6 0 -1.882108 -2.735115 -0.945619 26 6 0 -3.347060 -2.649803 -1.463641 27 6 0 -3.679586 -1.234232 -1.989935 28 1 0 -1.944047 -1.366685 -3.297012 29 1 0 -1.869797 -3.393900 -0.063526 30 1 0 -3.408346 -3.342078 -2.315432 31 1 0 -4.489163 -1.280882 -2.727540 32 1 0 -2.041522 -1.036436 0.354917 33 8 0 -1.485317 -0.374386 -1.520206 34 8 0 -0.091076 -1.394137 0.032258 35 8 0 -1.073095 -3.238594 -1.987774 36 1 0 -0.173751 -3.405531 -1.625431 37 8 0 -4.307950 -2.944952 -0.469826 38 1 0 -4.271207 -3.893275 -0.268983 39 6 0 -2.664678 0.666862 -3.304627 40 8 0 -2.803516 0.475714 -4.609388 41 8 0 -2.799966 1.746233 -2.745503 42 6 0 1.813114 -0.028907 0.393373 43 6 0 3.763978 -1.404446 0.279758 44 6 0 3.362684 -1.577857 -1.211596 45 6 0 1.870662 -1.900522 -1.354769 46 6 0 1.006278 -0.795467 -0.673712 47 1 0 2.424535 0.732054 -0.101799 48 1 0 3.945644 -2.418968 -1.613931 49 1 0 1.640973 -1.934457 -2.422286 50 1 0 0.644547 -0.089418 -1.414681 51 1 0 4.050719 -2.357057 0.734817 52 8 0 2.659217 -0.947260 1.092221 53 8 0 4.808194 -0.482591 0.318985 54 8 0 3.576509 -0.398160 -1.952661 55 1 0 4.530198 -0.179499 -1.886360 56 8 0 1.562067 -3.203044 -0.850969 57 1 0 1.356028 -3.109484 0.094463 58 6 0 0.796051 0.730415 1.261080 59 8 0 0.598581 0.566054 2.559749 60 8 0 0.097203 1.547959 0.673661 61 6 0 1.214891 -0.415543 3.429809 62 1 0 0.567211 -0.439223 4.306212 63 1 0 1.250613 -1.394002 2.955226 64 1 0 2.212749 -0.085952 3.722755 65 6 0 7.165244 -0.097997 0.372562 66 6 0 6.905849 1.967779 1.526433 67 6 0 5.718834 1.450086 2.356997 68 6 0 5.797149 -0.084003 2.504071 69 6 0 5.974800 -0.729128 1.116422 70 1 0 8.082916 -0.345003 0.917021 71 1 0 4.802634 1.699148 1.811753 72 1 0 6.665045 -0.338119 3.122297 73 1 0 6.128535 -1.811344 1.228596 74 1 0 6.765717 3.024082 1.275057 75 8 0 7.010104 1.315370 0.271345 76 8 0 8.054017 1.780711 2.328958 77 1 0 8.790844 2.279254 1.940988 78 8 0 5.640985 2.124302 3.592465 79 1 0 6.524268 2.067591 3.995909 80 8 0 4.673989 -0.636752 3.161786 81 1 0 3.902442 -0.491641 2.585162 82 6 0 7.291657 -0.619968 -1.060711 83 8 0 8.397766 -1.361123 -1.192281 84 8 0 6.500863 -0.418390 -1.961291 85 6 0 8.629512 -1.929146 -2.500295 86 1 0 8.711938 -1.134475 -3.244808 87 1 0 9.565463 -2.479243 -2.413265 88 1 0 7.809630 -2.597708 -2.773434 89 6 0 -3.130893 1.634895 -5.416467 90 1 0 -3.148320 1.270868 -6.441975 91 1 0 -4.108670 2.028388 -5.129058 92 1 0 -2.368256 2.404827 -5.286593 93 19 0 -2.486684 1.820649 0.079603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943996 0.0243951 0.0219455 Leave Link 202 at Thu Oct 23 12:28:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.5015454411 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:28:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:28:37 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:28:37 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000055 0.000013 -0.000049 Rot= 1.000000 0.000005 -0.000001 0.000003 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 12:28:39 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542410670 DIIS: error= 1.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542410670 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=2.01D-04 OVMax= 2.32D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 E= -3496.07542519232 Delta-E= -0.000001085620 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542519232 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-01 0.106D+01 Coeff: -0.607D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.65D-05 DE=-1.09D-06 OVMax= 6.64D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542519130 Delta-E= 0.000000001019 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07542519232 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.657D+00 0.393D+00 Coeff: -0.497D-01 0.657D+00 0.393D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.25D-05 DE= 1.02D-09 OVMax= 5.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.80D-08 CP: 1.00D+00 1.09D+00 4.12D-01 E= -3496.07542520862 Delta-E= -0.000000017322 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542520862 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.207D+00 0.222D+00 0.588D+00 Coeff: -0.174D-01 0.207D+00 0.222D+00 0.588D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=6.83D-06 DE=-1.73D-08 OVMax= 1.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.09D+00 4.92D-01 6.80D-01 E= -3496.07542520945 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542520945 IErMin= 5 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.614D-01 0.101D+00 0.385D+00 0.459D+00 Coeff: -0.570D-02 0.614D-01 0.101D+00 0.385D+00 0.459D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.10D-06 DE=-8.26D-10 OVMax= 3.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.09D+00 4.96D-01 7.60D-01 5.99D-01 E= -3496.07542520964 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542520964 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.136D-02 0.185D-01 0.112D+00 0.221D+00 0.651D+00 Coeff: -0.275D-03-0.136D-02 0.185D-01 0.112D+00 0.221D+00 0.651D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=7.47D-07 DE=-1.89D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -3496.07542521 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0075 KE= 3.470082304194D+03 PE=-2.577137170791D+04 EE= 1.000571243306D+04 Leave Link 502 at Thu Oct 23 12:31:02 2014, MaxMem= 1048576000 cpu: 1135.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:31:02 2014, MaxMem= 1048576000 cpu: 4.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:31:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:32:15 2014, MaxMem= 1048576000 cpu: 576.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90577361D+00 5.87545648D-01-2.28714120D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002674 0.000003685 0.000006342 2 6 0.000001680 0.000003351 0.000004101 3 6 -0.000001215 -0.000004171 -0.000001308 4 6 -0.000000182 0.000001663 0.000003737 5 6 -0.000000287 0.000001876 -0.000000495 6 1 -0.000000579 -0.000001118 0.000000642 7 1 -0.000000181 0.000000360 0.000000274 8 1 0.000000245 0.000002387 0.000000197 9 1 -0.000002351 0.000001190 0.000000786 10 8 0.000002293 -0.000003752 -0.000004189 11 8 0.000000664 -0.000002183 0.000000769 12 8 0.000000840 0.000001996 -0.000001736 13 1 -0.000000471 -0.000001151 0.000001608 14 8 0.000000109 -0.000001105 0.000000950 15 1 0.000000186 0.000000495 0.000001702 16 6 0.000003858 0.000006443 -0.000002821 17 8 -0.000005648 0.000007702 -0.000005203 18 8 0.000001354 0.000003528 0.000001734 19 6 0.000008038 -0.000003759 0.000006467 20 1 0.000000773 0.000003458 0.000000998 21 1 0.000003209 0.000005557 -0.000002661 22 1 -0.000006524 0.000007405 -0.000005898 23 6 -0.000007541 -0.000008741 0.000001427 24 6 -0.000001524 -0.000005311 0.000007633 25 6 0.000000305 -0.000000254 0.000003063 26 6 0.000001369 0.000000038 -0.000000643 27 6 0.000003336 -0.000001198 0.000001788 28 1 -0.000000101 -0.000002454 0.000001717 29 1 -0.000000085 0.000001196 0.000004284 30 1 -0.000000927 -0.000001619 0.000003909 31 1 -0.000001691 -0.000002165 0.000002299 32 1 0.000001304 0.000003075 0.000000314 33 8 0.000002748 0.000008642 -0.000001181 34 8 -0.000003979 -0.000007849 -0.000001708 35 8 -0.000002325 -0.000000498 0.000002687 36 1 -0.000000939 -0.000000567 0.000002042 37 8 -0.000003455 -0.000001030 0.000005205 38 1 0.000000087 0.000000168 0.000004318 39 6 0.000000229 0.000001235 -0.000000341 40 8 -0.000001812 -0.000002523 -0.000000716 41 8 -0.000000566 -0.000004156 -0.000001845 42 6 -0.000005787 0.000005208 -0.000003437 43 6 0.000008759 -0.000004768 -0.000010910 44 6 0.000000788 0.000002296 0.000004461 45 6 -0.000002498 -0.000000268 0.000001624 46 6 0.000006798 0.000004995 0.000002540 47 1 0.000000547 0.000000014 -0.000000724 48 1 -0.000000995 -0.000002542 -0.000000294 49 1 -0.000001047 -0.000003708 0.000001964 50 1 -0.000001395 -0.000002493 -0.000001095 51 1 -0.000000330 0.000001607 0.000002289 52 8 -0.000007364 -0.000003940 0.000009140 53 8 -0.000004367 0.000001935 -0.000003495 54 8 0.000000933 -0.000005374 -0.000002333 55 1 -0.000000109 -0.000000350 -0.000000668 56 8 -0.000001559 -0.000000790 0.000001948 57 1 0.000002721 -0.000000282 0.000002670 58 6 0.000009399 -0.000008637 0.000005110 59 8 -0.000004091 0.000008176 -0.000002790 60 8 -0.000004525 0.000007324 -0.000005922 61 6 0.000007900 0.000001792 0.000002323 62 1 0.000000675 0.000003965 0.000000002 63 1 -0.000001101 0.000002087 -0.000000224 64 1 -0.000001133 0.000002941 -0.000000719 65 6 -0.000001002 -0.000001721 -0.000000062 66 6 -0.000001135 0.000002958 0.000004396 67 6 0.000002054 0.000008229 -0.000001766 68 6 0.000000211 -0.000002335 -0.000001023 69 6 0.000009546 0.000000469 0.000001783 70 1 0.000001024 0.000000033 -0.000002026 71 1 -0.000000194 -0.000000398 -0.000001578 72 1 0.000000549 0.000001809 -0.000001453 73 1 -0.000001572 0.000001019 0.000000527 74 1 0.000001848 0.000000094 -0.000005065 75 8 -0.000002340 -0.000003917 -0.000008568 76 8 0.000001221 0.000000937 -0.000004269 77 1 0.000000487 0.000001666 -0.000003580 78 8 0.000003064 0.000003280 -0.000007588 79 1 -0.000000227 0.000001096 -0.000002090 80 8 0.000000821 0.000004635 -0.000001470 81 1 0.000000942 0.000000962 -0.000001217 82 6 -0.000006419 0.000001485 -0.000006727 83 8 0.000004210 -0.000003375 -0.000000524 84 8 0.000000343 -0.000002922 0.000003417 85 6 -0.000002095 -0.000003390 0.000000757 86 1 -0.000000258 -0.000003765 -0.000001333 87 1 -0.000000744 -0.000003341 -0.000000225 88 1 -0.000001048 -0.000002700 -0.000000175 89 6 0.000000474 -0.000005036 -0.000000221 90 1 -0.000001461 -0.000004992 -0.000000740 91 1 -0.000001379 -0.000004053 -0.000001071 92 1 -0.000001269 -0.000004113 -0.000001553 93 19 -0.000000792 -0.000001645 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010910 RMS 0.000003436 Leave Link 716 at Thu Oct 23 12:32:15 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 0.000010234 RMS 0.000001394 Search for a local minimum. Step number 72 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13936D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -1.92D-08 DEPred=-9.39D-09 R= 2.05D+00 Trust test= 2.05D+00 RLast= 2.85D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 -1 ITU= 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00041 0.00056 0.00095 0.00125 0.00158 Eigenvalues --- 0.00258 0.00356 0.00361 0.00414 0.00466 Eigenvalues --- 0.00542 0.00639 0.00688 0.00742 0.00865 Eigenvalues --- 0.00953 0.01084 0.01208 0.01263 0.01296 Eigenvalues --- 0.01355 0.01400 0.01487 0.01501 0.01527 Eigenvalues --- 0.01581 0.01585 0.01596 0.01631 0.01699 Eigenvalues --- 0.01731 0.01802 0.01845 0.01901 0.02021 Eigenvalues --- 0.02108 0.02250 0.02311 0.02438 0.02643 Eigenvalues --- 0.02742 0.02855 0.02919 0.03045 0.03142 Eigenvalues --- 0.03378 0.03466 0.03545 0.03732 0.03956 Eigenvalues --- 0.04043 0.04133 0.04183 0.04393 0.04472 Eigenvalues --- 0.04573 0.04628 0.04709 0.04756 0.04841 Eigenvalues --- 0.04856 0.04942 0.04955 0.04974 0.05052 Eigenvalues --- 0.05101 0.05160 0.05182 0.05325 0.05462 Eigenvalues --- 0.05505 0.05555 0.05608 0.05668 0.05710 Eigenvalues --- 0.05824 0.05909 0.06063 0.06123 0.06238 Eigenvalues --- 0.06335 0.06532 0.06551 0.06644 0.06792 Eigenvalues --- 0.06834 0.06990 0.07026 0.07061 0.07132 Eigenvalues --- 0.07138 0.07200 0.07284 0.07412 0.07514 Eigenvalues --- 0.07577 0.07699 0.07854 0.07969 0.08003 Eigenvalues --- 0.08179 0.08225 0.08555 0.08775 0.08832 Eigenvalues --- 0.09216 0.09684 0.10053 0.10291 0.10359 Eigenvalues --- 0.10371 0.10520 0.10788 0.10802 0.10947 Eigenvalues --- 0.11205 0.11311 0.11558 0.12167 0.12719 Eigenvalues --- 0.12795 0.13324 0.13681 0.14101 0.14572 Eigenvalues --- 0.14904 0.15277 0.15339 0.15604 0.15853 Eigenvalues --- 0.15929 0.15958 0.15994 0.16003 0.16008 Eigenvalues --- 0.16013 0.16021 0.16032 0.16060 0.16073 Eigenvalues --- 0.16096 0.16151 0.16182 0.16290 0.16470 Eigenvalues --- 0.16638 0.16999 0.17162 0.17562 0.17605 Eigenvalues --- 0.18278 0.18401 0.19000 0.19118 0.19566 Eigenvalues --- 0.20003 0.20044 0.20537 0.20679 0.21048 Eigenvalues --- 0.21254 0.22209 0.22397 0.23339 0.23950 Eigenvalues --- 0.24602 0.24966 0.25027 0.25142 0.25281 Eigenvalues --- 0.25389 0.25612 0.25882 0.26116 0.26276 Eigenvalues --- 0.26483 0.26598 0.26649 0.26781 0.27124 Eigenvalues --- 0.27362 0.27450 0.27860 0.28290 0.28693 Eigenvalues --- 0.29004 0.29410 0.29844 0.30306 0.30719 Eigenvalues --- 0.31262 0.31417 0.31455 0.31478 0.31561 Eigenvalues --- 0.31599 0.31638 0.31656 0.31760 0.31804 Eigenvalues --- 0.31826 0.31878 0.31939 0.31974 0.31999 Eigenvalues --- 0.32004 0.32039 0.32112 0.32379 0.32871 Eigenvalues --- 0.33777 0.33898 0.34016 0.34148 0.34153 Eigenvalues --- 0.34196 0.34222 0.34225 0.34235 0.34271 Eigenvalues --- 0.34359 0.34382 0.34464 0.34499 0.34678 Eigenvalues --- 0.35366 0.37810 0.38022 0.39369 0.39974 Eigenvalues --- 0.40265 0.40466 0.40975 0.41409 0.41828 Eigenvalues --- 0.42134 0.42736 0.43091 0.43214 0.43499 Eigenvalues --- 0.43789 0.44195 0.44601 0.44927 0.45123 Eigenvalues --- 0.45346 0.45665 0.45720 0.45748 0.46593 Eigenvalues --- 0.49279 0.49486 0.52134 0.53423 0.53893 Eigenvalues --- 0.54379 0.54903 0.55890 0.56402 0.56865 Eigenvalues --- 0.57411 0.57662 0.57758 0.57952 0.58119 Eigenvalues --- 0.58185 0.67969 0.82843 0.90702 0.95126 Eigenvalues --- 0.96631 0.97204 1.01125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.48015112D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.85D-08 SmlDif= 1.00D-05 RMS Error= 0.5512167385D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.05023 -0.94983 -0.60538 0.54558 -0.04061 Iteration 1 RMS(Cart)= 0.00043759 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 3.58D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 0.00000 0.00000 0.00000 0.00000 2.53663 R2 2.58889 0.00000 0.00000 0.00001 0.00000 2.58889 R3 2.85256 0.00000 -0.00001 0.00000 -0.00002 2.85254 R4 2.89705 0.00000 -0.00001 0.00000 -0.00001 2.89704 R5 2.06638 0.00000 0.00000 0.00000 0.00000 2.06637 R6 2.69887 0.00000 0.00000 0.00000 0.00000 2.69887 R7 2.65938 0.00000 0.00000 0.00001 0.00000 2.65938 R8 2.89792 0.00000 0.00000 0.00000 0.00000 2.89793 R9 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 R10 2.69538 0.00000 0.00000 -0.00001 -0.00001 2.69537 R11 2.84773 0.00000 0.00000 0.00000 0.00001 2.84773 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70288 0.00000 -0.00001 0.00000 -0.00001 2.70287 R14 2.04860 0.00000 0.00000 0.00000 0.00000 2.04859 R15 5.86782 0.00000 -0.00047 -0.00033 -0.00081 5.86702 R16 2.69713 0.00000 -0.00001 0.00000 -0.00001 2.69712 R17 5.29694 0.00000 0.00002 -0.00003 -0.00001 5.29692 R18 1.83867 0.00000 0.00000 0.00000 0.00000 1.83867 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55016 R21 2.28142 0.00000 0.00000 0.00000 0.00000 2.28143 R22 2.71610 -0.00001 0.00001 -0.00001 0.00000 2.71611 R23 10.44604 0.00000 -0.00070 -0.00043 -0.00113 10.44491 R24 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R25 2.06344 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06463 0.00000 0.00000 0.00000 0.00000 2.06464 R27 9.14597 0.00000 -0.00006 0.00014 0.00008 9.14605 R28 2.91496 0.00000 -0.00001 0.00000 -0.00001 2.91495 R29 2.06627 0.00000 0.00000 0.00000 0.00000 2.06628 R30 2.69830 0.00000 0.00000 0.00001 0.00001 2.69831 R31 2.88414 0.00000 0.00001 0.00000 0.00002 2.88415 R32 2.89672 0.00000 0.00000 0.00000 0.00000 2.89672 R33 2.07305 0.00000 -0.00001 0.00000 -0.00001 2.07304 R34 2.69815 0.00001 0.00001 0.00000 0.00001 2.69816 R35 2.67379 0.00000 0.00001 0.00000 0.00000 2.67380 R36 2.94076 0.00000 0.00001 -0.00001 0.00000 2.94076 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66852 0.00000 0.00000 0.00000 0.00000 2.66852 R39 2.92230 0.00000 -0.00001 0.00000 0.00000 2.92230 R40 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R41 2.67120 0.00000 0.00001 0.00000 0.00001 2.67121 R42 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R43 5.47052 0.00000 0.00023 0.00008 0.00031 5.47083 R44 2.71292 0.00000 -0.00001 0.00001 -0.00001 2.71291 R45 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31132 0.00000 0.00000 0.00000 0.00000 2.31131 R49 2.73994 0.00000 0.00000 0.00000 0.00000 2.73995 R50 2.91366 0.00000 0.00000 0.00000 0.00000 2.91366 R51 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R52 2.70412 0.00001 0.00001 0.00000 0.00001 2.70413 R53 2.90545 0.00000 -0.00001 0.00000 -0.00001 2.90544 R54 2.93683 0.00000 -0.00001 0.00000 -0.00001 2.93683 R55 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R56 2.73169 0.00001 0.00005 0.00001 0.00006 2.73175 R57 2.63327 0.00000 -0.00002 0.00000 -0.00002 2.63324 R58 2.89735 0.00000 0.00000 0.00000 0.00000 2.89735 R59 2.07800 0.00000 0.00001 0.00000 0.00001 2.07800 R60 2.66350 0.00000 0.00000 0.00000 0.00000 2.66350 R61 2.94709 0.00000 0.00001 0.00001 0.00002 2.94711 R62 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R63 2.70278 0.00000 0.00000 0.00000 -0.00001 2.70277 R64 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R65 2.71072 0.00001 0.00001 0.00000 0.00001 2.71074 R66 1.85321 0.00000 0.00000 0.00000 0.00000 1.85321 R67 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 R68 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R69 2.31584 0.00001 0.00001 0.00000 0.00001 2.31585 R70 2.73872 0.00000 0.00000 0.00000 0.00000 2.73872 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05615 0.00000 0.00001 0.00000 0.00001 2.05615 R73 2.06159 0.00000 0.00000 0.00000 -0.00001 2.06159 R74 2.90847 0.00000 0.00001 0.00000 0.00001 2.90848 R75 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R76 2.69372 0.00000 -0.00004 0.00001 -0.00003 2.69369 R77 2.89240 0.00000 0.00002 0.00000 0.00001 2.89241 R78 2.90726 0.00000 0.00000 -0.00001 0.00000 2.90726 R79 2.06889 0.00000 0.00000 0.00000 0.00000 2.06888 R80 2.68032 0.00001 0.00000 0.00001 0.00001 2.68033 R81 2.67069 0.00000 0.00000 -0.00001 0.00000 2.67069 R82 2.91606 0.00000 0.00001 0.00000 0.00001 2.91607 R83 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R84 2.66378 0.00000 -0.00001 0.00000 -0.00001 2.66378 R85 2.91123 0.00000 0.00000 0.00000 -0.00001 2.91122 R86 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67221 0.00000 -0.00001 0.00000 -0.00001 2.67220 R88 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R89 1.83409 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 0.00000 0.00000 0.00000 1.84075 R92 2.52835 0.00000 0.00001 0.00000 0.00001 2.52837 R93 2.29664 0.00000 -0.00001 0.00000 -0.00001 2.29663 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15149 0.00000 -0.00001 -0.00001 -0.00001 2.15148 A2 2.20936 0.00000 0.00002 0.00001 0.00004 2.20940 A3 1.91982 0.00000 -0.00001 -0.00001 -0.00002 1.91980 A4 1.95373 0.00000 -0.00001 0.00000 -0.00001 1.95372 A5 1.91341 0.00000 0.00000 0.00000 -0.00001 1.91340 A6 1.94660 0.00000 0.00001 0.00002 0.00003 1.94662 A7 1.91467 0.00000 0.00002 0.00000 0.00002 1.91469 A8 1.95734 0.00000 0.00001 0.00000 0.00001 1.95735 A9 1.76920 0.00000 -0.00003 -0.00002 -0.00005 1.76915 A10 1.88721 0.00000 -0.00001 -0.00001 -0.00002 1.88719 A11 1.91370 0.00000 0.00001 0.00001 0.00002 1.91372 A12 1.92641 0.00000 0.00000 0.00000 0.00001 1.92642 A13 1.87680 0.00000 0.00000 0.00000 0.00001 1.87680 A14 1.91444 0.00000 -0.00002 -0.00002 -0.00003 1.91441 A15 1.94378 0.00000 0.00001 0.00001 0.00002 1.94380 A16 1.92493 0.00000 -0.00001 0.00000 -0.00001 1.92492 A17 1.88777 0.00000 -0.00002 0.00001 -0.00001 1.88776 A18 1.82920 0.00000 0.00002 -0.00001 0.00000 1.82920 A19 1.91165 0.00000 -0.00001 0.00000 -0.00001 1.91164 A20 1.97422 0.00000 0.00000 0.00001 0.00001 1.97423 A21 1.93300 0.00000 0.00001 0.00000 0.00001 1.93301 A22 2.12820 0.00000 -0.00001 0.00000 -0.00001 2.12819 A23 2.08441 0.00000 0.00001 0.00000 0.00001 2.08442 A24 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A25 2.02590 0.00000 0.00002 0.00001 0.00003 2.02594 A26 2.19315 0.00000 -0.00010 -0.00004 -0.00014 2.19301 A27 1.61228 0.00000 0.00013 0.00008 0.00021 1.61249 A28 2.12633 0.00000 0.00004 0.00002 0.00006 2.12639 A29 1.85498 0.00000 -0.00006 -0.00004 -0.00011 1.85487 A30 2.26912 0.00000 0.00004 0.00003 0.00008 2.26920 A31 1.88350 0.00000 0.00001 -0.00001 0.00000 1.88350 A32 1.89907 0.00000 0.00001 -0.00001 0.00000 1.89908 A33 2.08390 0.00000 -0.00004 0.00001 -0.00003 2.08388 A34 2.10000 0.00000 0.00003 0.00000 0.00002 2.10002 A35 2.09787 0.00000 0.00001 -0.00001 0.00000 2.09788 A36 2.17005 0.00000 0.00002 0.00000 0.00002 2.17008 A37 0.75203 0.00000 -0.00020 -0.00010 -0.00030 0.75173 A38 1.54312 0.00000 0.00013 0.00013 0.00026 1.54339 A39 1.91990 0.00000 -0.00003 0.00000 -0.00002 1.91988 A40 1.85069 0.00000 0.00001 0.00000 0.00001 1.85070 A41 1.95544 0.00000 0.00001 0.00000 0.00001 1.95545 A42 1.90328 0.00000 0.00001 0.00000 0.00000 1.90329 A43 1.91451 0.00000 0.00000 0.00000 0.00000 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0.47803 0.00000 0.00040 -0.00008 0.00032 0.47835 D241 -0.08321 0.00000 0.00015 0.00005 0.00021 -0.08300 D242 3.03851 0.00000 0.00011 0.00002 0.00013 3.03864 D243 -2.82699 0.00000 -0.00014 -0.00001 -0.00015 -2.82714 D244 -0.74914 0.00000 -0.00015 -0.00001 -0.00017 -0.74931 D245 1.40718 0.00000 -0.00014 -0.00001 -0.00015 1.40702 D246 -3.05875 0.00000 0.00007 -0.00002 0.00005 -3.05870 D247 1.14353 0.00000 0.00003 -0.00001 0.00002 1.14355 D248 -0.97631 0.00000 0.00002 -0.00001 0.00001 -0.97631 D249 1.10470 0.00000 0.00004 -0.00001 0.00002 1.10472 D250 -0.97621 0.00000 0.00000 0.00000 0.00000 -0.97621 D251 -3.09605 0.00000 -0.00002 0.00000 -0.00002 -3.09607 D252 -0.96620 0.00000 0.00004 -0.00001 0.00003 -0.96617 D253 -3.04711 0.00000 0.00000 0.00000 0.00000 -3.04711 D254 1.11624 0.00000 -0.00002 0.00000 -0.00002 1.11622 D255 1.03204 0.00000 -0.00001 0.00001 0.00000 1.03204 D256 -1.06589 0.00000 -0.00003 0.00001 -0.00002 -1.06591 D257 -3.11979 0.00000 -0.00003 0.00000 -0.00003 -3.11982 D258 -1.95863 0.00000 -0.00001 0.00010 0.00009 -1.95854 D259 1.16504 0.00000 0.00001 0.00006 0.00007 1.16511 D260 0.13142 0.00000 -0.00003 0.00011 0.00008 0.13150 D261 -3.02809 0.00000 -0.00001 0.00007 0.00006 -3.02804 D262 2.20683 0.00000 -0.00001 0.00011 0.00010 2.20693 D263 -0.95269 0.00000 0.00001 0.00007 0.00008 -0.95261 D264 2.97321 0.00000 0.00001 0.00000 0.00000 2.97322 D265 0.91347 0.00000 0.00002 0.00000 0.00002 0.91348 D266 -1.10745 0.00000 0.00002 0.00000 0.00002 -1.10744 D267 0.94486 0.00000 0.00001 0.00000 0.00001 0.94487 D268 -1.11489 0.00000 0.00002 -0.00001 0.00002 -1.11487 D269 -3.13581 0.00000 0.00002 -0.00001 0.00002 -3.13579 D270 -1.20489 0.00000 0.00001 -0.00001 0.00001 -1.20489 D271 3.01854 0.00000 0.00002 -0.00001 0.00002 3.01856 D272 0.99763 0.00000 0.00003 -0.00001 0.00002 0.99764 D273 -1.02436 0.00000 0.00000 -0.00001 -0.00001 -1.02437 D274 -3.11479 0.00000 0.00001 -0.00001 0.00000 -3.11480 D275 1.06087 0.00000 0.00000 -0.00001 -0.00001 1.06087 D276 -2.90940 0.00000 0.00001 0.00002 0.00002 -2.90938 D277 -0.81282 0.00000 0.00001 0.00002 0.00003 -0.81279 D278 1.22556 0.00000 0.00001 0.00002 0.00003 1.22559 D279 -0.89721 0.00000 -0.00002 0.00001 -0.00001 -0.89723 D280 1.17609 0.00000 -0.00005 0.00001 -0.00004 1.17605 D281 -3.05388 0.00000 -0.00006 0.00002 -0.00004 -3.05392 D282 1.15227 0.00000 -0.00002 0.00001 -0.00002 1.15226 D283 -3.05760 0.00000 -0.00006 0.00001 -0.00005 -3.05765 D284 -1.00439 0.00000 -0.00006 0.00002 -0.00004 -1.00444 D285 -3.07530 0.00000 -0.00003 0.00001 -0.00002 -3.07533 D286 -1.00200 0.00000 -0.00006 0.00001 -0.00005 -1.00205 D287 1.05121 0.00000 -0.00007 0.00002 -0.00005 1.05116 D288 -0.89798 0.00000 -0.00013 -0.00005 -0.00018 -0.89816 D289 1.27548 0.00000 -0.00013 -0.00005 -0.00018 1.27530 D290 -2.93107 0.00000 -0.00014 -0.00005 -0.00019 -2.93126 D291 -1.13101 0.00000 0.00004 0.00000 0.00004 -1.13097 D292 0.92101 0.00000 0.00001 0.00000 0.00001 0.92101 D293 3.04610 0.00000 0.00001 0.00001 0.00002 3.04611 D294 3.07576 0.00000 0.00006 0.00000 0.00006 3.07581 D295 -1.15541 0.00000 0.00003 -0.00001 0.00002 -1.15539 D296 0.96968 0.00000 0.00003 0.00001 0.00003 0.96971 D297 1.05432 0.00000 0.00005 0.00000 0.00005 1.05437 D298 3.10633 0.00000 0.00002 0.00000 0.00002 3.10635 D299 -1.05176 0.00000 0.00002 0.00001 0.00003 -1.05173 D300 1.14768 0.00000 -0.00012 0.00005 -0.00007 1.14761 D301 -1.00280 0.00000 -0.00013 0.00005 -0.00008 -1.00288 D302 -3.05277 0.00000 -0.00012 0.00006 -0.00006 -3.05283 D303 3.13028 0.00000 -0.00001 -0.00003 -0.00004 3.13024 D304 0.00621 0.00000 -0.00002 0.00000 -0.00002 0.00619 D305 1.04358 0.00000 0.00001 0.00002 0.00003 1.04361 D306 3.13142 0.00000 0.00001 0.00002 0.00003 3.13144 D307 -1.06384 0.00000 0.00001 0.00002 0.00003 -1.06381 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-7.999362D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:32:15 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.153273 0.834599 1.514168 2 6 0 -5.304696 -0.126064 -0.484276 3 6 0 -6.017327 0.987871 -1.259868 4 6 0 -7.390593 1.214296 -0.616015 5 6 0 -7.264644 1.248364 0.885281 6 1 0 -6.186612 0.666461 -2.295130 7 1 0 -7.782349 2.177392 -0.973974 8 1 0 -8.098167 1.623446 1.468171 9 1 0 -5.878733 -1.056748 -0.485958 10 8 0 -5.076178 0.296308 0.860746 11 8 0 -3.987782 -0.314142 -0.943420 12 8 0 -5.257432 2.193796 -1.207682 13 1 0 -4.635736 2.188457 -1.956119 14 8 0 -8.198165 0.131963 -1.087320 15 1 0 -9.015498 0.101060 -0.565280 16 6 0 -5.928062 0.788014 3.006047 17 8 0 -6.570737 1.669165 3.800818 18 8 0 -5.226109 -0.066663 3.490106 19 6 0 -6.923615 3.006385 3.409468 20 1 0 -8.003243 3.076536 3.248669 21 1 0 -6.645543 3.649172 4.247208 22 1 0 -6.395615 3.322131 2.506581 23 6 0 -2.384171 -0.654292 -2.594078 24 6 0 -1.408157 -1.352739 -0.483361 25 6 0 -1.882161 -2.735166 -0.945887 26 6 0 -3.347116 -2.649835 -1.463900 27 6 0 -3.679651 -1.234235 -1.990104 28 1 0 -1.944193 -1.366687 -3.297279 29 1 0 -1.869859 -3.393954 -0.063794 30 1 0 -3.408395 -3.342058 -2.315734 31 1 0 -4.489277 -1.280836 -2.727662 32 1 0 -2.041490 -1.036466 0.354663 33 8 0 -1.485321 -0.374449 -1.520481 34 8 0 -0.091071 -1.394256 0.031942 35 8 0 -1.073172 -3.238655 -1.988054 36 1 0 -0.173834 -3.405632 -1.625715 37 8 0 -4.308001 -2.945078 -0.470099 38 1 0 -4.271256 -3.893422 -0.269355 39 6 0 -2.664747 0.666887 -3.304805 40 8 0 -2.803310 0.475840 -4.609609 41 8 0 -2.800223 1.746202 -2.745622 42 6 0 1.813111 -0.028982 0.393011 43 6 0 3.763933 -1.404618 0.279607 44 6 0 3.362718 -1.578122 -1.211753 45 6 0 1.870689 -1.900723 -1.355005 46 6 0 1.006290 -0.795613 -0.674036 47 1 0 2.424613 0.731883 -0.102207 48 1 0 3.945652 -2.419303 -1.613989 49 1 0 1.641065 -1.934676 -2.422534 50 1 0 0.644562 -0.089622 -1.415063 51 1 0 4.050606 -2.357199 0.734769 52 8 0 2.659110 -0.947340 1.091987 53 8 0 4.808176 -0.482809 0.318796 54 8 0 3.576650 -0.398505 -1.952917 55 1 0 4.530306 -0.179759 -1.886441 56 8 0 1.562017 -3.203221 -0.851196 57 1 0 1.355928 -3.109624 0.094222 58 6 0 0.796046 0.730509 1.260560 59 8 0 0.598393 0.566265 2.559217 60 8 0 0.097305 1.548045 0.672992 61 6 0 1.214664 -0.415202 3.429450 62 1 0 0.566950 -0.438740 4.305831 63 1 0 1.250375 -1.393734 2.955011 64 1 0 2.212512 -0.085581 3.722384 65 6 0 7.165128 -0.097885 0.372790 66 6 0 6.905270 1.967835 1.526647 67 6 0 5.718201 1.449969 2.357022 68 6 0 5.796718 -0.084117 2.504100 69 6 0 5.974660 -0.729196 1.116471 70 1 0 8.082765 -0.344785 0.917358 71 1 0 4.802050 1.698890 1.811633 72 1 0 6.664581 -0.338113 3.122424 73 1 0 6.128521 -1.811395 1.228635 74 1 0 6.765030 3.024119 1.275257 75 8 0 7.009802 1.315445 0.271568 76 8 0 8.053338 1.780922 2.329348 77 1 0 8.790148 2.279590 1.941508 78 8 0 5.640048 2.124175 3.592472 79 1 0 6.523226 2.067457 3.996143 80 8 0 4.673567 -0.637029 3.161678 81 1 0 3.902047 -0.491979 2.585001 82 6 0 7.291784 -0.619853 -1.060471 83 8 0 8.397954 -1.360962 -1.191863 84 8 0 6.501110 -0.418327 -1.961161 85 6 0 8.629898 -1.929018 -2.499826 86 1 0 8.712412 -1.134369 -3.244354 87 1 0 9.565851 -2.479090 -2.412649 88 1 0 7.810071 -2.597607 -2.773063 89 6 0 -3.130615 1.635071 -5.416650 90 1 0 -3.147857 1.271127 -6.442190 91 1 0 -4.108458 2.028491 -5.129366 92 1 0 -2.368038 2.405030 -5.286590 93 19 0 -2.486726 1.820631 0.079538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943956 0.0243970 0.0219467 Leave Link 202 at Thu Oct 23 12:32:15 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.5849117035 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:32:15 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:32:18 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:32:19 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.chk" B after Tr= 0.000048 0.000014 -0.000050 Rot= 1.000000 0.000005 -0.000003 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:32:21 2014, MaxMem= 1048576000 cpu: 17.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542418571 DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542418571 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.02D-04 OVMax= 2.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 E= -3496.07542520791 Delta-E= -0.000001022201 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542520791 IErMin= 2 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.106D+01 Coeff: -0.610D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=2.35D-05 DE=-1.02D-06 OVMax= 6.02D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542520781 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3496.07542520791 IErMin= 2 ErrMin= 2.54D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.649D+00 0.400D+00 Coeff: -0.491D-01 0.649D+00 0.400D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.07D-05 DE= 1.02D-10 OVMax= 5.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.57D-08 CP: 1.00D+00 1.09D+00 4.09D-01 E= -3496.07542522325 Delta-E= -0.000000015434 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542522325 IErMin= 4 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.207D+00 0.234D+00 0.577D+00 Coeff: -0.174D-01 0.207D+00 0.234D+00 0.577D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=6.66D-06 DE=-1.54D-08 OVMax= 1.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.09D+00 4.94D-01 6.65D-01 E= -3496.07542522407 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542522407 IErMin= 5 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.625D-01 0.107D+00 0.371D+00 0.465D+00 Coeff: -0.578D-02 0.625D-01 0.107D+00 0.371D+00 0.465D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.86D-06 DE=-8.26D-10 OVMax= 3.09D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.90D-09 CP: 1.00D+00 1.09D+00 4.99D-01 7.42D-01 6.05D-01 E= -3496.07542522427 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542522427 IErMin= 6 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03-0.802D-03 0.203D-01 0.108D+00 0.226D+00 0.646D+00 Coeff: -0.322D-03-0.802D-03 0.203D-01 0.108D+00 0.226D+00 0.646D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=7.37D-07 DE=-2.00D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -3496.07542522 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0075 KE= 3.470082280010D+03 PE=-2.577153877170D+04 EE= 1.000579615476D+04 Leave Link 502 at Thu Oct 23 12:34:43 2014, MaxMem= 1048576000 cpu: 1133.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:34:44 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:34:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:35:56 2014, MaxMem= 1048576000 cpu: 577.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90677386D+00 5.87430963D-01-2.28637491D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004187 0.000003438 0.000003399 2 6 0.000001159 0.000001308 0.000002282 3 6 -0.000001199 -0.000001447 -0.000000291 4 6 0.000002011 0.000002400 0.000003934 5 6 -0.000001596 0.000001297 -0.000000842 6 1 -0.000000411 -0.000001071 0.000001001 7 1 -0.000000543 -0.000000038 0.000000245 8 1 0.000000793 0.000002730 0.000000009 9 1 -0.000001314 0.000000480 0.000001537 10 8 0.000001614 -0.000001634 -0.000000485 11 8 -0.000000134 -0.000000307 0.000000065 12 8 0.000000737 0.000000685 -0.000001661 13 1 0.000000658 -0.000000806 -0.000000377 14 8 -0.000001206 -0.000002186 -0.000000328 15 1 -0.000000459 0.000000119 0.000002344 16 6 0.000000601 0.000008597 -0.000002691 17 8 -0.000004112 0.000007679 -0.000001979 18 8 0.000002038 0.000001843 0.000001757 19 6 0.000008151 -0.000004077 0.000005351 20 1 0.000000554 0.000004069 0.000000938 21 1 0.000002664 0.000005842 -0.000002444 22 1 -0.000006502 0.000006146 -0.000005465 23 6 -0.000002180 -0.000006509 -0.000002313 24 6 0.000003140 -0.000003062 0.000003724 25 6 -0.000002195 -0.000000082 0.000003225 26 6 0.000000530 -0.000000745 0.000001985 27 6 0.000000494 -0.000003110 0.000002568 28 1 -0.000000686 -0.000002326 0.000002045 29 1 0.000000466 0.000001056 0.000003846 30 1 -0.000001145 -0.000001209 0.000003395 31 1 -0.000001389 -0.000002148 0.000002623 32 1 0.000000215 0.000001641 0.000001093 33 8 -0.000001262 0.000007530 0.000001067 34 8 -0.000004759 -0.000005273 0.000002452 35 8 -0.000000374 -0.000001455 0.000003539 36 1 -0.000000707 -0.000000124 0.000001811 37 8 -0.000002589 0.000000713 0.000003452 38 1 0.000000300 0.000000447 0.000004435 39 6 -0.000000262 -0.000001711 -0.000001332 40 8 -0.000002312 -0.000002610 -0.000000123 41 8 -0.000000114 -0.000002465 0.000000482 42 6 -0.000004876 0.000002625 -0.000004033 43 6 0.000003060 -0.000004826 -0.000006174 44 6 0.000000821 0.000001014 0.000000569 45 6 -0.000002521 0.000000863 0.000001796 46 6 0.000007646 0.000002950 -0.000001152 47 1 0.000000799 -0.000000132 -0.000001462 48 1 -0.000001119 -0.000001969 0.000001088 49 1 -0.000000462 -0.000003488 0.000001430 50 1 -0.000000791 -0.000001869 -0.000000611 51 1 -0.000000098 0.000000564 0.000001550 52 8 -0.000000031 -0.000002114 0.000003322 53 8 -0.000005716 0.000005225 0.000001834 54 8 0.000000017 -0.000002416 0.000000430 55 1 0.000000543 -0.000002759 -0.000001071 56 8 -0.000003190 -0.000000722 0.000002907 57 1 0.000002266 -0.000000894 0.000002766 58 6 0.000001133 -0.000005758 0.000001575 59 8 -0.000000529 0.000008134 -0.000001705 60 8 -0.000000149 0.000003504 -0.000003282 61 6 0.000003673 -0.000001295 0.000001597 62 1 0.000000883 0.000003883 0.000000189 63 1 -0.000000120 0.000003387 0.000001020 64 1 0.000000444 0.000003506 -0.000000511 65 6 0.000000266 -0.000010865 -0.000001268 66 6 -0.000000376 0.000001781 0.000003019 67 6 0.000001161 0.000004419 -0.000002207 68 6 0.000001320 0.000002234 -0.000002441 69 6 0.000009979 -0.000000298 -0.000003535 70 1 -0.000000097 0.000001031 -0.000001204 71 1 0.000000115 0.000000538 -0.000001891 72 1 0.000000225 0.000002122 -0.000001231 73 1 -0.000001731 0.000000699 0.000001895 74 1 0.000001540 0.000000310 -0.000005427 75 8 -0.000001976 0.000003644 -0.000007775 76 8 0.000001754 0.000000685 -0.000004873 77 1 0.000000739 0.000001329 -0.000003573 78 8 0.000001656 0.000002493 -0.000005094 79 1 0.000000400 0.000002321 -0.000003162 80 8 0.000000024 0.000003349 0.000001000 81 1 0.000000779 0.000000871 -0.000001677 82 6 -0.000002980 0.000000515 -0.000001239 83 8 0.000000871 -0.000001660 -0.000001170 84 8 -0.000000538 -0.000002130 -0.000000634 85 6 -0.000001468 -0.000003603 0.000000433 86 1 -0.000000273 -0.000003503 -0.000001201 87 1 -0.000000882 -0.000003236 -0.000000162 88 1 -0.000001084 -0.000002715 0.000000014 89 6 -0.000000029 -0.000005257 -0.000000155 90 1 -0.000001326 -0.000005216 -0.000000488 91 1 -0.000001240 -0.000004045 -0.000000962 92 1 -0.000001159 -0.000004127 -0.000001447 93 19 -0.000000214 -0.000002726 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010865 RMS 0.000002805 Leave Link 716 at Thu Oct 23 12:35:56 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 0.000006090 RMS 0.000001025 Search for a local minimum. Step number 73 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10247D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -1.46D-08 DEPred=-8.00D-09 R= 1.83D+00 Trust test= 1.83D+00 RLast= 3.05D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 0 ITU= -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00042 0.00055 0.00087 0.00122 0.00146 Eigenvalues --- 0.00241 0.00353 0.00359 0.00410 0.00468 Eigenvalues --- 0.00546 0.00586 0.00682 0.00739 0.00795 Eigenvalues --- 0.00954 0.01103 0.01188 0.01254 0.01276 Eigenvalues --- 0.01348 0.01392 0.01461 0.01503 0.01530 Eigenvalues --- 0.01581 0.01583 0.01594 0.01639 0.01708 Eigenvalues --- 0.01732 0.01808 0.01831 0.01900 0.01986 Eigenvalues --- 0.02122 0.02259 0.02313 0.02436 0.02621 Eigenvalues --- 0.02741 0.02817 0.02916 0.02975 0.03150 Eigenvalues --- 0.03376 0.03497 0.03572 0.03707 0.03964 Eigenvalues --- 0.04035 0.04123 0.04163 0.04398 0.04463 Eigenvalues --- 0.04549 0.04635 0.04707 0.04758 0.04845 Eigenvalues --- 0.04858 0.04921 0.04960 0.05006 0.05045 Eigenvalues --- 0.05102 0.05158 0.05177 0.05328 0.05438 Eigenvalues --- 0.05517 0.05562 0.05599 0.05643 0.05710 Eigenvalues --- 0.05805 0.05897 0.06040 0.06114 0.06240 Eigenvalues --- 0.06350 0.06486 0.06546 0.06638 0.06757 Eigenvalues --- 0.06839 0.06945 0.07030 0.07065 0.07134 Eigenvalues --- 0.07141 0.07208 0.07273 0.07425 0.07515 Eigenvalues --- 0.07568 0.07704 0.07824 0.07963 0.08020 Eigenvalues --- 0.08183 0.08222 0.08535 0.08772 0.08853 Eigenvalues --- 0.09206 0.09665 0.10084 0.10275 0.10359 Eigenvalues --- 0.10371 0.10513 0.10787 0.10803 0.10943 Eigenvalues --- 0.11187 0.11349 0.11559 0.12166 0.12726 Eigenvalues --- 0.12824 0.13330 0.13647 0.14056 0.14566 Eigenvalues --- 0.14902 0.15267 0.15402 0.15552 0.15843 Eigenvalues --- 0.15936 0.15951 0.15992 0.16002 0.16005 Eigenvalues --- 0.16009 0.16017 0.16033 0.16051 0.16076 Eigenvalues --- 0.16079 0.16125 0.16183 0.16291 0.16439 Eigenvalues --- 0.16621 0.16968 0.17185 0.17599 0.17632 Eigenvalues --- 0.18284 0.18427 0.18972 0.19125 0.19580 Eigenvalues --- 0.19987 0.20062 0.20571 0.20703 0.21053 Eigenvalues --- 0.21249 0.22288 0.22404 0.23369 0.23960 Eigenvalues --- 0.24532 0.24904 0.25027 0.25142 0.25278 Eigenvalues --- 0.25410 0.25624 0.25871 0.26063 0.26288 Eigenvalues --- 0.26388 0.26587 0.26630 0.26780 0.27037 Eigenvalues --- 0.27395 0.27474 0.27631 0.28019 0.28756 Eigenvalues --- 0.28983 0.29409 0.29840 0.30345 0.30742 Eigenvalues --- 0.31288 0.31416 0.31456 0.31484 0.31576 Eigenvalues --- 0.31611 0.31648 0.31663 0.31770 0.31809 Eigenvalues --- 0.31825 0.31900 0.31957 0.31976 0.32002 Eigenvalues --- 0.32012 0.32041 0.32114 0.32452 0.32875 Eigenvalues --- 0.33772 0.33890 0.34024 0.34152 0.34178 Eigenvalues --- 0.34197 0.34221 0.34225 0.34235 0.34274 Eigenvalues --- 0.34381 0.34441 0.34468 0.34494 0.34790 Eigenvalues --- 0.35325 0.37847 0.38392 0.39365 0.39931 Eigenvalues --- 0.40135 0.40489 0.40994 0.41455 0.41719 Eigenvalues --- 0.41926 0.42715 0.42916 0.43106 0.43389 Eigenvalues --- 0.43661 0.44170 0.44500 0.44860 0.45116 Eigenvalues --- 0.45351 0.45633 0.45686 0.45783 0.46635 Eigenvalues --- 0.49284 0.49382 0.52129 0.53538 0.53990 Eigenvalues --- 0.54363 0.54946 0.55998 0.56372 0.56882 Eigenvalues --- 0.57369 0.57638 0.57808 0.57956 0.58116 Eigenvalues --- 0.58197 0.67868 0.82729 0.90052 0.95205 Eigenvalues --- 0.96677 0.97250 1.01164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.60246732D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.24D-08 SmlDif= 1.00D-05 RMS Error= 0.5019119690D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.77038 -0.52448 -0.74088 0.44806 0.04692 Iteration 1 RMS(Cart)= 0.00039395 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.98D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58889 0.00000 0.00000 0.00000 0.00001 2.58890 R3 2.85254 0.00000 -0.00002 0.00000 -0.00002 2.85253 R4 2.89704 0.00000 0.00000 0.00000 -0.00001 2.89704 R5 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R6 2.69887 0.00000 -0.00001 0.00000 0.00000 2.69887 R7 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R8 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R9 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R10 2.69537 0.00000 0.00000 0.00000 0.00000 2.69537 R11 2.84773 0.00000 0.00000 0.00000 0.00000 2.84773 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70287 0.00000 -0.00001 0.00000 0.00000 2.70287 R14 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R15 5.86702 0.00000 -0.00037 -0.00027 -0.00064 5.86638 R16 2.69712 0.00000 0.00000 0.00000 -0.00001 2.69712 R17 5.29692 0.00000 -0.00002 0.00002 0.00000 5.29692 R18 1.83867 0.00000 0.00000 0.00000 0.00000 1.83867 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55016 0.00000 0.00000 0.00000 0.00000 2.55017 R21 2.28143 0.00000 0.00000 0.00000 0.00001 2.28143 R22 2.71611 -0.00001 -0.00001 0.00000 -0.00001 2.71610 R23 10.44491 0.00000 -0.00058 -0.00031 -0.00088 10.44402 R24 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 9.14605 0.00000 0.00008 0.00030 0.00038 9.14643 R28 2.91495 0.00000 -0.00001 0.00001 -0.00001 2.91494 R29 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R30 2.69831 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3.07583 D295 -1.15539 0.00000 0.00000 -0.00001 -0.00001 -1.15539 D296 0.96971 0.00000 0.00002 0.00000 0.00003 0.96974 D297 1.05437 0.00000 0.00002 0.00000 0.00002 1.05439 D298 3.10635 0.00000 0.00000 -0.00001 -0.00001 3.10635 D299 -1.05173 0.00000 0.00002 0.00001 0.00003 -1.05170 D300 1.14761 0.00000 0.00004 0.00008 0.00012 1.14773 D301 -1.00288 0.00000 0.00004 0.00008 0.00011 -1.00277 D302 -3.05283 0.00000 0.00004 0.00008 0.00012 -3.05271 D303 3.13024 0.00000 -0.00003 0.00001 -0.00002 3.13022 D304 0.00619 0.00000 -0.00001 0.00000 0.00000 0.00619 D305 1.04361 0.00000 0.00008 0.00003 0.00010 1.04371 D306 3.13144 0.00000 0.00007 0.00003 0.00010 3.13154 D307 -1.06381 0.00000 0.00008 0.00003 0.00010 -1.06371 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002982 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-7.038294D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 12:35:57 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.152749 0.834644 1.514448 2 6 0 -5.304579 -0.126159 -0.484127 3 6 0 -6.017459 0.987678 -1.259624 4 6 0 -7.390610 1.213986 -0.615481 5 6 0 -7.264313 1.248232 0.885783 6 1 0 -6.186930 0.666220 -2.294842 7 1 0 -7.782567 2.177000 -0.973440 8 1 0 -8.097725 1.623325 1.468820 9 1 0 -5.878553 -1.056883 -0.485648 10 8 0 -5.075797 0.296309 0.860819 11 8 0 -3.987734 -0.314161 -0.943501 12 8 0 -5.257687 2.193685 -1.207619 13 1 0 -4.635943 2.188274 -1.956016 14 8 0 -8.198150 0.131502 -1.086491 15 1 0 -9.015462 0.100682 -0.564415 16 6 0 -5.927056 0.788409 3.006256 17 8 0 -6.569918 1.669372 3.801088 18 8 0 -5.224531 -0.065843 3.490244 19 6 0 -6.923309 3.006470 3.409801 20 1 0 -8.003037 3.076316 3.249541 21 1 0 -6.644987 3.649417 4.247337 22 1 0 -6.395850 3.322271 2.506616 23 6 0 -2.384233 -0.654205 -2.594272 24 6 0 -1.408125 -1.352759 -0.483631 25 6 0 -1.882170 -2.735158 -0.946197 26 6 0 -3.347128 -2.649811 -1.464201 27 6 0 -3.679684 -1.234176 -1.990272 28 1 0 -1.944285 -1.366563 -3.297533 29 1 0 -1.869856 -3.393970 -0.064124 30 1 0 -3.408397 -3.341957 -2.316097 31 1 0 -4.489359 -1.280716 -2.727783 32 1 0 -2.041400 -1.036494 0.354439 33 8 0 -1.485320 -0.374414 -1.520706 34 8 0 -0.091014 -1.394365 0.031598 35 8 0 -1.073186 -3.238607 -1.988388 36 1 0 -0.173853 -3.405606 -1.626051 37 8 0 -4.308015 -2.945164 -0.470426 38 1 0 -4.271249 -3.893529 -0.269782 39 6 0 -2.664807 0.667024 -3.304920 40 8 0 -2.803156 0.476106 -4.609765 41 8 0 -2.800452 1.746271 -2.745647 42 6 0 1.813120 -0.029043 0.392659 43 6 0 3.763927 -1.404731 0.279488 44 6 0 3.362822 -1.578306 -1.211893 45 6 0 1.870788 -1.900861 -1.355257 46 6 0 1.006350 -0.795721 -0.674381 47 1 0 2.424708 0.731748 -0.102565 48 1 0 3.945742 -2.419543 -1.614035 49 1 0 1.641259 -1.934820 -2.422807 50 1 0 0.644624 -0.089781 -1.415459 51 1 0 4.050558 -2.357285 0.734736 52 8 0 2.659010 -0.947419 1.091764 53 8 0 4.808149 -0.482914 0.318718 54 8 0 3.576868 -0.398749 -1.953117 55 1 0 4.530513 -0.179995 -1.886518 56 8 0 1.562031 -3.203345 -0.851473 57 1 0 1.355967 -3.109760 0.093951 58 6 0 0.796023 0.730568 1.260058 59 8 0 0.598140 0.566373 2.558686 60 8 0 0.097430 1.548143 0.672357 61 6 0 1.214262 -0.415087 3.429042 62 1 0 0.566473 -0.438496 4.305372 63 1 0 1.249898 -1.393656 2.954670 64 1 0 2.212116 -0.085538 3.722026 65 6 0 7.165050 -0.097860 0.373032 66 6 0 6.904930 1.967977 1.526629 67 6 0 5.717753 1.450160 2.356877 68 6 0 5.796329 -0.083911 2.504152 69 6 0 5.974518 -0.729149 1.116628 70 1 0 8.082639 -0.344655 0.917731 71 1 0 4.801669 1.698953 1.811319 72 1 0 6.664123 -0.337786 3.122624 73 1 0 6.128400 -1.811329 1.228944 74 1 0 6.764698 3.024227 1.275093 75 8 0 7.009653 1.315444 0.271629 76 8 0 8.052893 1.781185 2.329503 77 1 0 8.789732 2.279868 1.941738 78 8 0 5.639360 2.124516 3.592224 79 1 0 6.522423 2.067743 3.996136 80 8 0 4.673121 -0.636801 3.161639 81 1 0 3.901689 -0.491963 2.584789 82 6 0 7.291883 -0.619981 -1.060159 83 8 0 8.398023 -1.361191 -1.191298 84 8 0 6.501358 -0.418495 -1.960982 85 6 0 8.630117 -1.929415 -2.499160 86 1 0 8.712906 -1.134854 -3.243753 87 1 0 9.565963 -2.479633 -2.411754 88 1 0 7.810231 -2.597894 -2.772490 89 6 0 -3.130425 1.635401 -5.416728 90 1 0 -3.147527 1.271560 -6.442308 91 1 0 -4.108322 2.028741 -5.129518 92 1 0 -2.367905 2.405388 -5.286500 93 19 0 -2.486782 1.820645 0.079534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943928 0.0243984 0.0219476 Leave Link 202 at Thu Oct 23 12:35:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.6561054405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:35:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:36:00 2014, MaxMem= 1048576000 cpu: 22.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:36:00 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0779-190049/Gau-78963.chk" B after Tr= 0.000052 0.000027 -0.000045 Rot= 1.000000 0.000005 -0.000003 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 12:36:02 2014, MaxMem= 1048576000 cpu: 17.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542438579 DIIS: error= 1.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542438579 IErMin= 1 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.73D-04 OVMax= 2.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 E= -3496.07542522566 Delta-E= -0.000000839866 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3496.07542522566 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.106D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.71D-05 DE=-8.40D-07 OVMax= 4.16D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.08D+00 E= -3496.07542522729 Delta-E= -0.000000001632 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3496.07542522729 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 8.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.636D+00 0.412D+00 Coeff: -0.482D-01 0.636D+00 0.412D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.59D-05 DE=-1.63D-09 OVMax= 3.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.09D+00 4.27D-01 E= -3496.07542523767 Delta-E= -0.000000010379 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3496.07542523767 IErMin= 4 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 8.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.203D+00 0.247D+00 0.567D+00 Coeff: -0.170D-01 0.203D+00 0.247D+00 0.567D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=5.95D-06 DE=-1.04D-08 OVMax= 1.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.09D+00 5.16D-01 6.59D-01 E= -3496.07542523800 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3496.07542523800 IErMin= 5 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.614D-01 0.115D+00 0.368D+00 0.461D+00 Coeff: -0.564D-02 0.614D-01 0.115D+00 0.368D+00 0.461D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.44D-06 DE=-3.29D-10 OVMax= 2.84D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.09D+00 5.22D-01 7.35D-01 5.90D-01 E= -3496.07542523835 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3496.07542523835 IErMin= 6 ErrMin= 9.91D-08 ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-12 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03-0.206D-02 0.201D-01 0.986D-01 0.213D+00 0.671D+00 Coeff: -0.188D-03-0.206D-02 0.201D-01 0.986D-01 0.213D+00 0.671D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=5.87D-07 DE=-3.47D-10 OVMax= 8.19D-07 SCF Done: E(RB3LYP) = -3496.07542524 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0075 KE= 3.470082223227D+03 PE=-2.577168160805D+04 EE= 1.000586785414D+04 Leave Link 502 at Thu Oct 23 12:38:25 2014, MaxMem= 1048576000 cpu: 1130.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 12:38:25 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 12:38:25 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 12:39:38 2014, MaxMem= 1048576000 cpu: 577.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90766226D+00 5.87059490D-01-2.28569744D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002517 0.000001879 -0.000000077 2 6 0.000000203 -0.000000856 -0.000000386 3 6 -0.000000867 0.000000277 0.000000599 4 6 0.000002308 0.000003395 0.000003111 5 6 -0.000001283 0.000001226 0.000000102 6 1 -0.000000282 -0.000001120 0.000001134 7 1 -0.000000630 -0.000000296 -0.000000017 8 1 0.000001052 0.000003122 0.000000522 9 1 0.000000211 0.000000739 0.000002763 10 8 0.000000205 0.000001883 0.000002909 11 8 -0.000000226 0.000001582 -0.000000602 12 8 -0.000001053 -0.000000998 -0.000000553 13 1 0.000000726 -0.000001359 -0.000002452 14 8 -0.000000519 -0.000001580 -0.000001491 15 1 -0.000000301 0.000000304 0.000003278 16 6 0.000000970 0.000009314 0.000000314 17 8 -0.000002321 0.000004657 -0.000000459 18 8 0.000001575 0.000001537 0.000001132 19 6 0.000007150 -0.000001737 0.000002118 20 1 0.000000478 0.000004201 0.000000551 21 1 0.000002464 0.000005388 -0.000002235 22 1 -0.000006074 0.000005470 -0.000004557 23 6 0.000003233 -0.000002290 -0.000004481 24 6 0.000003399 0.000000035 0.000000638 25 6 -0.000003634 -0.000000390 0.000003072 26 6 0.000000821 -0.000000897 0.000003912 27 6 -0.000001424 -0.000002440 0.000002605 28 1 -0.000001283 -0.000002299 0.000002530 29 1 0.000000038 0.000000086 0.000003366 30 1 -0.000001154 -0.000001541 0.000003737 31 1 -0.000000700 -0.000001782 0.000002673 32 1 -0.000000332 0.000000822 0.000001746 33 8 -0.000003012 0.000003063 0.000002639 34 8 -0.000004848 -0.000000498 0.000003093 35 8 -0.000000754 -0.000002496 0.000003478 36 1 0.000000142 -0.000001258 0.000002384 37 8 -0.000000267 -0.000000194 0.000002075 38 1 -0.000000090 -0.000000004 0.000005206 39 6 -0.000002400 -0.000004392 -0.000001529 40 8 -0.000001761 -0.000003354 0.000000979 41 8 0.000000546 -0.000000850 0.000001600 42 6 -0.000000682 0.000001378 -0.000001624 43 6 -0.000003834 -0.000002135 0.000001061 44 6 0.000000211 -0.000002442 -0.000001668 45 6 -0.000001697 0.000000476 0.000001529 46 6 0.000004331 -0.000000188 -0.000001948 47 1 0.000000723 -0.000000465 -0.000000913 48 1 -0.000000685 -0.000001219 0.000001840 49 1 0.000000212 -0.000003408 0.000001247 50 1 -0.000000771 -0.000001386 0.000000709 51 1 0.000000150 0.000000273 0.000000611 52 8 0.000004021 -0.000000154 -0.000002070 53 8 -0.000003875 0.000005162 0.000004385 54 8 -0.000000635 -0.000001321 0.000001385 55 1 0.000001103 -0.000002525 -0.000001740 56 8 -0.000002185 -0.000001278 0.000001555 57 1 0.000001371 0.000000032 0.000002702 58 6 -0.000005555 0.000000380 -0.000003679 59 8 0.000003371 0.000005650 0.000000030 60 8 0.000002889 -0.000000876 0.000000524 61 6 -0.000000396 -0.000000712 0.000000313 62 1 0.000001182 0.000003527 0.000000328 63 1 0.000001178 0.000003682 0.000001127 64 1 0.000001528 0.000003573 -0.000000310 65 6 0.000000610 -0.000011484 -0.000002902 66 6 0.000000800 0.000000781 -0.000002624 67 6 0.000000709 0.000000527 -0.000003437 68 6 0.000002494 0.000005057 -0.000002747 69 6 0.000005722 -0.000000781 -0.000006085 70 1 -0.000000912 0.000001370 -0.000001266 71 1 0.000001351 0.000001752 -0.000002962 72 1 0.000000227 0.000002425 -0.000001138 73 1 -0.000000669 0.000000908 0.000001871 74 1 0.000000770 0.000000541 -0.000004628 75 8 -0.000000802 0.000006217 -0.000004320 76 8 0.000000230 0.000000364 -0.000003184 77 1 0.000000463 0.000001222 -0.000004230 78 8 0.000000784 0.000001761 -0.000002052 79 1 0.000001677 0.000003781 -0.000003494 80 8 -0.000000676 0.000001409 0.000001408 81 1 0.000000247 0.000001728 -0.000001315 82 6 0.000001780 -0.000002305 0.000002946 83 8 -0.000002205 0.000000225 -0.000001970 84 8 -0.000001071 -0.000001953 -0.000003642 85 6 -0.000000984 -0.000004220 0.000000034 86 1 -0.000000411 -0.000003322 -0.000001042 87 1 -0.000000998 -0.000003154 -0.000000314 88 1 -0.000000981 -0.000002789 0.000000110 89 6 -0.000000851 -0.000004934 -0.000000486 90 1 -0.000001216 -0.000005216 -0.000000297 91 1 -0.000001080 -0.000003987 -0.000001024 92 1 -0.000001052 -0.000004274 -0.000001371 93 19 0.000001265 -0.000004023 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011484 RMS 0.000002512 Leave Link 716 at Thu Oct 23 12:39:38 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006413 RMS 0.000000917 Search for a local minimum. Step number 74 out of a maximum of 558 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91749D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -1.41D-08 DEPred=-7.04D-09 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.81D-03 DXMaxT set to 2.57D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 1 1 -1 1 0 1 1 0 -1 0 1 -1 1 1 1 1 0 -1 ITU= 0 -1 1 0 1 0 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00041 0.00055 0.00080 0.00118 0.00135 Eigenvalues --- 0.00235 0.00325 0.00357 0.00413 0.00457 Eigenvalues --- 0.00516 0.00552 0.00680 0.00735 0.00765 Eigenvalues --- 0.00951 0.01081 0.01158 0.01242 0.01275 Eigenvalues --- 0.01333 0.01395 0.01458 0.01503 0.01531 Eigenvalues --- 0.01581 0.01584 0.01605 0.01640 0.01705 Eigenvalues --- 0.01725 0.01787 0.01838 0.01901 0.01964 Eigenvalues --- 0.02106 0.02258 0.02313 0.02493 0.02618 Eigenvalues --- 0.02746 0.02789 0.02920 0.02945 0.03150 Eigenvalues --- 0.03377 0.03483 0.03553 0.03690 0.03971 Eigenvalues --- 0.04032 0.04115 0.04169 0.04390 0.04464 Eigenvalues --- 0.04545 0.04639 0.04710 0.04758 0.04849 Eigenvalues --- 0.04861 0.04905 0.04959 0.05000 0.05055 Eigenvalues --- 0.05112 0.05161 0.05174 0.05332 0.05419 Eigenvalues --- 0.05508 0.05563 0.05600 0.05667 0.05714 Eigenvalues --- 0.05801 0.05904 0.06044 0.06114 0.06241 Eigenvalues --- 0.06346 0.06472 0.06546 0.06640 0.06757 Eigenvalues --- 0.06837 0.06949 0.07028 0.07082 0.07134 Eigenvalues --- 0.07142 0.07226 0.07279 0.07456 0.07515 Eigenvalues --- 0.07567 0.07703 0.07807 0.07987 0.08019 Eigenvalues --- 0.08188 0.08280 0.08535 0.08786 0.08854 Eigenvalues --- 0.09203 0.09660 0.10102 0.10300 0.10360 Eigenvalues --- 0.10373 0.10524 0.10786 0.10803 0.10946 Eigenvalues --- 0.11176 0.11296 0.11557 0.12171 0.12763 Eigenvalues --- 0.12841 0.13346 0.13659 0.14083 0.14567 Eigenvalues --- 0.14855 0.15196 0.15386 0.15554 0.15856 Eigenvalues --- 0.15937 0.15945 0.15982 0.15997 0.16004 Eigenvalues --- 0.16009 0.16016 0.16032 0.16043 0.16069 Eigenvalues --- 0.16080 0.16136 0.16177 0.16296 0.16445 Eigenvalues --- 0.16607 0.16922 0.17222 0.17588 0.17662 Eigenvalues --- 0.18286 0.18433 0.19012 0.19169 0.19601 Eigenvalues --- 0.19996 0.20059 0.20579 0.20631 0.21068 Eigenvalues --- 0.21264 0.22248 0.22532 0.23372 0.23952 Eigenvalues --- 0.24578 0.24917 0.25032 0.25132 0.25283 Eigenvalues --- 0.25399 0.25656 0.25885 0.26076 0.26297 Eigenvalues --- 0.26466 0.26613 0.26673 0.26782 0.27001 Eigenvalues --- 0.27404 0.27514 0.27717 0.27995 0.28810 Eigenvalues --- 0.28973 0.29387 0.29845 0.30418 0.30730 Eigenvalues --- 0.31316 0.31418 0.31459 0.31484 0.31582 Eigenvalues --- 0.31617 0.31649 0.31676 0.31776 0.31807 Eigenvalues --- 0.31828 0.31902 0.31952 0.31983 0.32007 Eigenvalues --- 0.32023 0.32048 0.32117 0.32535 0.32873 Eigenvalues --- 0.33777 0.33911 0.34025 0.34152 0.34186 Eigenvalues --- 0.34198 0.34222 0.34225 0.34235 0.34272 Eigenvalues --- 0.34381 0.34424 0.34467 0.34520 0.35250 Eigenvalues --- 0.35499 0.37756 0.38537 0.39389 0.40069 Eigenvalues --- 0.40202 0.40551 0.41051 0.41220 0.41785 Eigenvalues --- 0.41896 0.42655 0.42828 0.43111 0.43376 Eigenvalues --- 0.43652 0.44099 0.44524 0.44896 0.45142 Eigenvalues --- 0.45307 0.45681 0.45736 0.45827 0.46688 Eigenvalues --- 0.49294 0.49402 0.52138 0.53559 0.54250 Eigenvalues --- 0.54347 0.55010 0.56027 0.56423 0.56965 Eigenvalues --- 0.57450 0.57677 0.57906 0.58008 0.58115 Eigenvalues --- 0.58275 0.67827 0.83530 0.90196 0.95251 Eigenvalues --- 0.96778 0.98103 1.01160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.12589418D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.70D-08 SmlDif= 1.00D-05 RMS Error= 0.4047823086D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.49576 -0.21692 -0.60185 0.24325 0.07976 Iteration 1 RMS(Cart)= 0.00024820 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.54D-03 DCOld= 1.00D+10 DXMaxT= 2.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R2 2.58890 0.00000 0.00000 0.00000 0.00000 2.58890 R3 2.85253 0.00000 -0.00001 0.00000 -0.00001 2.85252 R4 2.89704 0.00000 0.00000 0.00000 0.00000 2.89704 R5 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R6 2.69887 0.00000 0.00000 0.00000 0.00000 2.69887 R7 2.65938 0.00000 0.00000 0.00000 0.00000 2.65939 R8 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R9 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 R10 2.69537 0.00000 0.00000 -0.00001 -0.00001 2.69537 R11 2.84773 0.00000 0.00000 0.00000 0.00000 2.84773 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70287 0.00000 0.00000 0.00000 0.00000 2.70287 R14 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R15 5.86638 0.00000 -0.00022 -0.00017 -0.00039 5.86599 R16 2.69712 0.00000 0.00000 0.00000 0.00000 2.69711 R17 5.29692 0.00000 -0.00001 0.00001 -0.00001 5.29691 R18 1.83867 0.00000 0.00000 0.00000 0.00000 1.83867 R19 1.83363 0.00000 0.00000 0.00000 0.00000 1.83363 R20 2.55017 0.00000 0.00000 0.00000 0.00000 2.55017 R21 2.28143 0.00000 0.00000 0.00000 0.00000 2.28144 R22 2.71610 0.00000 -0.00001 0.00000 -0.00001 2.71609 R23 10.44402 0.00000 -0.00032 -0.00023 -0.00056 10.44347 R24 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R25 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 9.14643 0.00000 0.00022 0.00013 0.00035 9.14678 R28 2.91494 0.00000 -0.00001 0.00000 0.00000 2.91494 R29 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R30 2.69832 0.00000 0.00001 0.00000 0.00001 2.69833 R31 2.88416 0.00000 0.00001 0.00000 0.00000 2.88417 R32 2.89672 0.00000 0.00000 0.00000 0.00000 2.89672 R33 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R34 2.69817 0.00000 0.00001 0.00000 0.00001 2.69818 R35 2.67379 0.00000 0.00000 0.00000 -0.00001 2.67379 R36 2.94077 0.00000 0.00000 0.00000 0.00000 2.94076 R37 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 R38 2.66852 0.00000 0.00000 0.00000 0.00000 2.66852 R39 2.92228 0.00000 -0.00001 0.00000 -0.00001 2.92227 R40 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 R41 2.67122 0.00000 0.00001 0.00000 0.00000 2.67123 R42 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R43 5.47107 0.00000 0.00009 0.00001 0.00010 5.47117 R44 2.71292 0.00000 0.00001 0.00000 0.00001 2.71293 R45 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 R46 1.83314 0.00000 0.00000 0.00000 0.00000 1.83314 R47 2.50573 0.00000 0.00000 0.00000 0.00000 2.50573 R48 2.31131 0.00000 0.00000 0.00000 0.00000 2.31131 R49 2.73995 0.00000 0.00000 0.00000 0.00000 2.73994 R50 2.91364 0.00000 -0.00001 0.00000 -0.00001 2.91363 R51 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R52 2.70415 0.00000 0.00001 0.00000 0.00001 2.70417 R53 2.90544 0.00000 0.00000 0.00000 -0.00001 2.90543 R54 2.93683 0.00000 0.00000 0.00000 0.00000 2.93683 R55 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R56 2.73179 0.00000 0.00003 0.00000 0.00002 2.73182 R57 2.63323 0.00000 -0.00001 0.00000 -0.00001 2.63322 R58 2.89736 0.00000 0.00001 0.00000 0.00001 2.89737 R59 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R60 2.66350 0.00000 0.00000 0.00000 0.00000 2.66349 R61 2.94711 0.00000 0.00000 0.00000 0.00000 2.94712 R62 2.06448 0.00000 0.00000 0.00000 0.00000 2.06447 R63 2.70277 0.00000 0.00000 0.00000 0.00000 2.70276 R64 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R65 2.71076 0.00000 0.00002 0.00000 0.00002 2.71077 R66 1.85321 0.00000 0.00000 0.00000 0.00000 1.85321 R67 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 R68 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R69 2.31586 0.00000 0.00001 0.00000 0.00000 2.31587 R70 2.73873 0.00000 0.00001 0.00000 0.00001 2.73874 R71 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R72 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R73 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R74 2.90848 0.00000 -0.00001 0.00000 0.00000 2.90847 R75 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R76 2.69368 0.00001 0.00000 0.00000 0.00000 2.69368 R77 2.89241 0.00000 0.00000 0.00000 0.00000 2.89241 R78 2.90725 0.00000 -0.00001 0.00000 -0.00001 2.90725 R79 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R80 2.68034 0.00000 0.00002 0.00000 0.00002 2.68036 R81 2.67068 0.00000 0.00000 0.00000 -0.00001 2.67068 R82 2.91608 0.00000 0.00001 0.00000 0.00000 2.91609 R83 2.06901 0.00000 0.00000 0.00000 0.00000 2.06900 R84 2.66377 0.00000 -0.00001 0.00000 0.00000 2.66376 R85 2.91122 0.00000 0.00000 0.00000 0.00000 2.91122 R86 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R87 2.67219 0.00000 0.00000 0.00000 0.00000 2.67219 R88 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 R89 1.83408 0.00000 0.00000 0.00000 0.00000 1.83408 R90 1.83816 0.00000 0.00000 0.00000 0.00000 1.83816 R91 1.84075 0.00000 0.00000 0.00000 0.00000 1.84076 R92 2.52838 0.00000 0.00001 0.00000 0.00000 2.52838 R93 2.29663 0.00000 0.00000 0.00000 0.00000 2.29662 R94 2.73015 0.00000 0.00000 0.00000 0.00000 2.73015 R95 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R96 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R97 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R98 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R99 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R100 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A2 2.20943 0.00000 0.00001 0.00001 0.00002 2.20945 A3 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A4 1.95371 0.00000 -0.00001 0.00000 -0.00001 1.95370 A5 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A6 1.94665 0.00000 0.00001 0.00001 0.00002 1.94667 A7 1.91471 0.00000 0.00001 0.00000 0.00001 1.91472 A8 1.95736 0.00000 0.00000 0.00000 0.00001 1.95737 A9 1.76912 0.00000 -0.00001 -0.00001 -0.00002 1.76909 A10 1.88717 0.00000 -0.00001 0.00000 -0.00001 1.88715 A11 1.91373 0.00000 0.00000 0.00000 0.00001 1.91374 A12 1.92642 0.00000 0.00000 0.00000 0.00001 1.92643 A13 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A14 1.91440 0.00000 -0.00001 -0.00001 -0.00001 1.91438 A15 1.94381 0.00000 0.00000 0.00000 0.00001 1.94381 A16 1.92492 0.00000 0.00000 0.00000 -0.00001 1.92491 A17 1.88775 0.00000 0.00000 0.00000 0.00001 1.88776 A18 1.82920 0.00000 0.00000 0.00000 -0.00001 1.82920 A19 1.91163 0.00000 -0.00001 0.00000 -0.00001 1.91162 A20 1.97424 0.00000 0.00001 0.00000 0.00001 1.97425 A21 1.93302 0.00000 0.00000 0.00000 0.00000 1.93303 A22 2.12818 0.00000 0.00000 0.00000 -0.00001 2.12818 A23 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A24 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 A25 2.02596 0.00000 0.00001 0.00001 0.00002 2.02598 A26 2.19288 0.00000 -0.00007 -0.00002 -0.00009 2.19279 A27 1.61265 0.00000 0.00004 0.00005 0.00009 1.61275 A28 2.12643 0.00000 0.00001 0.00001 0.00003 2.12646 A29 1.85478 0.00000 -0.00004 -0.00002 -0.00006 1.85472 A30 2.26926 0.00000 0.00003 0.00001 0.00004 2.26930 A31 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A32 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A33 2.08388 0.00000 0.00001 0.00000 0.00001 2.08388 A34 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A35 2.09787 0.00000 -0.00001 0.00000 -0.00001 2.09786 A36 2.17012 0.00000 0.00002 0.00000 0.00002 2.17014 A37 0.75148 0.00000 -0.00009 -0.00007 -0.00016 0.75132 A38 1.54366 0.00000 0.00011 0.00007 0.00018 1.54385 A39 1.91985 0.00000 -0.00002 -0.00001 -0.00003 1.91982 A40 1.85072 0.00000 0.00002 0.00001 0.00002 1.85075 A41 1.95546 0.00000 0.00001 0.00000 0.00001 1.95547 A42 1.90328 0.00000 0.00000 0.00000 0.00000 1.90328 A43 1.91451 0.00000 0.00000 0.00000 0.00000 1.91451 A44 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 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-0.00004 0.00001 -0.00002 -2.86533 D189 1.29068 0.00000 -0.00005 0.00002 -0.00004 1.29064 D190 1.25527 0.00000 0.00005 0.00000 0.00005 1.25533 D191 -0.82716 0.00000 0.00005 0.00000 0.00005 -0.82711 D192 -2.92520 0.00000 0.00005 -0.00001 0.00004 -2.92516 D193 2.06711 0.00000 -0.00006 -0.00001 -0.00007 2.06704 D194 -1.05483 0.00000 -0.00004 -0.00002 -0.00006 -1.05489 D195 -2.18674 0.00000 -0.00005 -0.00001 -0.00006 -2.18680 D196 0.97449 0.00000 -0.00002 -0.00002 -0.00004 0.97445 D197 -0.05732 0.00000 -0.00005 -0.00001 -0.00006 -0.05738 D198 3.10392 0.00000 -0.00002 -0.00002 -0.00004 3.10388 D199 1.54303 0.00000 0.00002 0.00001 0.00003 1.54306 D200 -0.53281 0.00000 0.00004 0.00000 0.00004 -0.53277 D201 -2.67488 0.00000 0.00004 0.00000 0.00003 -2.67485 D202 -0.48695 0.00000 0.00004 0.00001 0.00004 -0.48690 D203 -2.56279 0.00000 0.00005 0.00000 0.00005 -2.56274 D204 1.57833 0.00000 0.00005 0.00000 0.00005 1.57838 D205 -2.60258 0.00000 0.00004 0.00000 0.00004 -2.60254 D206 1.60476 0.00000 0.00005 0.00000 0.00005 1.60481 D207 -0.53731 0.00000 0.00005 0.00000 0.00005 -0.53726 D208 -0.62775 0.00000 -0.00005 -0.00001 -0.00006 -0.62781 D209 -2.73722 0.00000 -0.00005 -0.00001 -0.00005 -2.73728 D210 1.45515 0.00000 -0.00004 -0.00001 -0.00005 1.45510 D211 -2.34461 0.00000 -0.00006 0.00000 -0.00006 -2.34467 D212 -0.20585 0.00000 -0.00004 0.00000 -0.00004 -0.20590 D213 1.80301 0.00000 -0.00006 0.00000 -0.00006 1.80295 D214 0.98497 0.00000 -0.00002 0.00001 -0.00002 0.98495 D215 3.06819 0.00000 -0.00002 0.00001 -0.00001 3.06819 D216 -1.19840 0.00000 -0.00004 0.00001 -0.00003 -1.19843 D217 3.04747 0.00000 -0.00003 0.00001 -0.00002 3.04745 D218 -1.15249 0.00000 -0.00002 0.00001 -0.00001 -1.15250 D219 0.86410 0.00000 -0.00004 0.00001 -0.00003 0.86407 D220 -1.14116 0.00000 -0.00003 0.00001 -0.00002 -1.14118 D221 0.94207 0.00000 -0.00003 0.00002 -0.00001 0.94206 D222 2.95866 0.00000 -0.00005 0.00001 -0.00003 2.95862 D223 1.03513 0.00000 -0.00002 0.00002 0.00000 1.03513 D224 -3.12719 0.00000 -0.00001 0.00001 0.00000 -3.12718 D225 -1.06542 0.00000 -0.00002 0.00001 -0.00001 -1.06542 D226 -2.42863 0.00000 0.00003 -0.00002 0.00001 -2.42862 D227 -0.39321 0.00000 0.00002 -0.00001 0.00001 -0.39320 D228 1.71914 0.00000 0.00005 -0.00002 0.00003 1.71917 D229 1.79047 0.00000 0.00003 -0.00002 0.00001 1.79048 D230 -2.45730 0.00000 0.00002 -0.00001 0.00001 -2.45729 D231 -0.34495 0.00000 0.00005 -0.00002 0.00002 -0.34492 D232 -0.24719 0.00000 0.00005 -0.00003 0.00002 -0.24717 D233 1.78823 0.00000 0.00004 -0.00002 0.00002 1.78825 D234 -2.38261 0.00000 0.00006 -0.00003 0.00003 -2.38257 D235 1.55301 0.00000 -0.00012 -0.00003 -0.00015 1.55286 D236 -0.61696 0.00000 -0.00014 -0.00003 -0.00016 -0.61713 D237 -2.69333 0.00000 -0.00013 -0.00003 -0.00017 -2.69350 D238 2.56436 0.00000 -0.00007 -0.00004 -0.00011 2.56425 D239 -1.62567 0.00000 -0.00007 -0.00004 -0.00011 -1.62578 D240 0.47839 0.00000 -0.00009 -0.00004 -0.00013 0.47827 D241 -0.08289 0.00000 0.00005 -0.00001 0.00004 -0.08285 D242 3.03870 0.00000 0.00002 0.00000 0.00002 3.03872 D243 -2.82727 0.00000 -0.00006 0.00001 -0.00005 -2.82732 D244 -0.74945 0.00000 -0.00007 0.00002 -0.00006 -0.74951 D245 1.40689 0.00000 -0.00006 0.00001 -0.00005 1.40684 D246 -3.05866 0.00000 0.00000 0.00000 0.00000 -3.05866 D247 1.14358 0.00000 0.00001 0.00000 0.00002 1.14360 D248 -0.97630 0.00000 0.00000 0.00000 0.00000 -0.97629 D249 1.10474 0.00000 0.00000 0.00000 0.00000 1.10474 D250 -0.97620 0.00000 0.00001 0.00001 0.00001 -0.97619 D251 -3.09608 0.00000 -0.00001 0.00000 0.00000 -3.09608 D252 -0.96613 0.00000 0.00001 0.00000 0.00001 -0.96612 D253 -3.04707 0.00000 0.00002 0.00000 0.00002 -3.04705 D254 1.11624 0.00000 0.00001 0.00000 0.00001 1.11625 D255 1.03205 0.00000 0.00002 -0.00001 0.00001 1.03206 D256 -1.06592 0.00000 0.00001 0.00000 0.00000 -1.06592 D257 -3.11983 0.00000 0.00000 -0.00001 -0.00001 -3.11984 D258 -1.95841 0.00000 0.00007 0.00008 0.00015 -1.95826 D259 1.16522 0.00000 0.00006 0.00007 0.00012 1.16535 D260 0.13163 0.00000 0.00009 0.00008 0.00016 0.13179 D261 -3.02792 0.00000 0.00007 0.00006 0.00013 -3.02779 D262 2.20707 0.00000 0.00009 0.00008 0.00017 2.20725 D263 -0.95247 0.00000 0.00007 0.00007 0.00014 -0.95233 D264 2.97323 0.00000 0.00000 0.00001 0.00002 2.97325 D265 0.91351 0.00000 0.00001 0.00001 0.00002 0.91352 D266 -1.10741 0.00000 0.00001 0.00001 0.00002 -1.10740 D267 0.94489 0.00000 0.00001 0.00001 0.00002 0.94492 D268 -1.11484 0.00000 0.00002 0.00001 0.00003 -1.11481 D269 -3.13575 0.00000 0.00002 0.00001 0.00002 -3.13573 D270 -1.20486 0.00000 0.00001 0.00001 0.00003 -1.20483 D271 3.01860 0.00000 0.00002 0.00001 0.00003 3.01863 D272 0.99768 0.00000 0.00002 0.00001 0.00003 0.99771 D273 -1.02441 0.00000 -0.00003 0.00000 -0.00003 -1.02444 D274 -3.11484 0.00000 -0.00003 0.00000 -0.00004 -3.11487 D275 1.06083 0.00000 -0.00003 -0.00001 -0.00004 1.06079 D276 -2.90933 0.00000 0.00004 0.00001 0.00005 -2.90928 D277 -0.81273 0.00000 0.00005 0.00001 0.00006 -0.81266 D278 1.22564 0.00000 0.00004 0.00002 0.00006 1.22570 D279 -0.89724 0.00000 0.00001 -0.00001 0.00000 -0.89724 D280 1.17602 0.00000 0.00001 -0.00001 0.00000 1.17602 D281 -3.05394 0.00000 0.00001 0.00000 0.00000 -3.05394 D282 1.15226 0.00000 0.00001 -0.00001 0.00000 1.15226 D283 -3.05767 0.00000 0.00001 -0.00001 0.00000 -3.05766 D284 -1.00445 0.00000 0.00001 -0.00001 0.00001 -1.00444 D285 -3.07534 0.00000 0.00000 0.00000 0.00000 -3.07534 D286 -1.00208 0.00000 0.00000 0.00000 0.00000 -1.00208 D287 1.05114 0.00000 0.00001 0.00000 0.00000 1.05114 D288 -0.89836 0.00000 -0.00013 0.00002 -0.00011 -0.89847 D289 1.27510 0.00000 -0.00013 0.00002 -0.00011 1.27499 D290 -2.93147 0.00000 -0.00014 0.00003 -0.00012 -2.93159 D291 -1.13096 0.00000 0.00000 0.00000 0.00000 -1.13096 D292 0.92100 0.00000 -0.00002 0.00000 -0.00001 0.92099 D293 3.04613 0.00000 0.00001 0.00000 0.00002 3.04615 D294 3.07583 0.00000 -0.00001 0.00000 0.00000 3.07583 D295 -1.15539 0.00000 -0.00002 0.00000 -0.00001 -1.15541 D296 0.96974 0.00000 0.00001 0.00001 0.00002 0.96975 D297 1.05439 0.00000 -0.00001 0.00001 0.00000 1.05439 D298 3.10635 0.00000 -0.00002 0.00000 -0.00001 3.10634 D299 -1.05170 0.00000 0.00001 0.00001 0.00002 -1.05169 D300 1.14773 0.00000 0.00013 0.00000 0.00012 1.14786 D301 -1.00277 0.00000 0.00012 0.00000 0.00012 -1.00265 D302 -3.05271 0.00000 0.00013 0.00000 0.00013 -3.05258 D303 3.13022 0.00000 -0.00002 -0.00002 -0.00003 3.13019 D304 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D305 1.04371 0.00000 0.00009 0.00004 0.00013 1.04384 D306 3.13154 0.00000 0.00009 0.00003 0.00012 3.13166 D307 -1.06371 0.00000 0.00009 0.00004 0.00013 -1.06358 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-4.820888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,10) 1.37 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.533 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4282 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4263 -DE/DX = 0.0 ! ! R11 R(4,5) 1.507 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4303 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0841 -DE/DX = 0.0 ! ! R15 R(10,93) 3.1044 -DE/DX = 0.0 ! ! R16 R(11,27) 1.4273 -DE/DX = 0.0 ! ! R17 R(11,93) 2.803 -DE/DX = 0.0 ! ! R18 R(12,13) 0.973 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9703 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3495 -DE/DX = 0.0 ! ! R21 R(16,18) 1.2073 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4373 -DE/DX = 0.0 ! ! R23 R(17,93) 5.5267 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0938 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0919 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R27 R(22,93) 4.8401 -DE/DX = 0.0 ! ! R28 R(23,27) 1.5425 -DE/DX = 0.0 ! ! R29 R(23,28) 1.0934 -DE/DX = 0.0 ! ! R30 R(23,33) 1.4279 -DE/DX = 0.0 ! ! R31 R(23,39) 1.5262 -DE/DX = 0.0 ! ! R32 R(24,25) 1.5329 -DE/DX = 0.0 ! ! R33 R(24,32) 1.097 -DE/DX = 0.0 ! ! R34 R(24,33) 1.4278 -DE/DX = 0.0 ! ! R35 R(24,34) 1.4149 -DE/DX = 0.0 ! ! R36 R(25,26) 1.5562 -DE/DX = 0.0 ! ! R37 R(25,29) 1.101 -DE/DX = 0.0 ! ! R38 R(25,35) 1.4121 -DE/DX = 0.0 ! ! R39 R(26,27) 1.5464 -DE/DX = 0.0 ! ! R40 R(26,30) 1.0993 -DE/DX = 0.0 ! ! R41 R(26,37) 1.4136 -DE/DX = 0.0 ! ! R42 R(27,31) 1.0962 -DE/DX = 0.0 ! ! R43 R(33,93) 2.8952 -DE/DX = 0.0 ! ! R44 R(34,46) 1.4356 -DE/DX = 0.0 ! ! R45 R(35,36) 0.9839 -DE/DX = 0.0 ! ! R46 R(37,38) 0.9701 -DE/DX = 0.0 ! ! R47 R(39,40) 1.326 -DE/DX = 0.0 ! ! R48 R(39,41) 1.2231 -DE/DX = 0.0 ! ! R49 R(40,89) 1.4499 -DE/DX = 0.0 ! ! R50 R(42,46) 1.5418 -DE/DX = 0.0 ! ! R51 R(42,47) 1.0946 -DE/DX = 0.0 ! ! R52 R(42,52) 1.431 -DE/DX = 0.0 ! ! R53 R(42,58) 1.5375 -DE/DX = 0.0 ! ! R54 R(43,44) 1.5541 -DE/DX = 0.0 ! ! R55 R(43,51) 1.094 -DE/DX = 0.0 ! ! R56 R(43,52) 1.4456 -DE/DX = 0.0 ! ! R57 R(43,53) 1.3934 -DE/DX = 0.0 ! ! R58 R(44,45) 1.5332 -DE/DX = 0.0 ! ! R59 R(44,48) 1.0996 -DE/DX = 0.0 ! ! R60 R(44,54) 1.4095 -DE/DX = 0.0 ! ! R61 R(45,46) 1.5595 -DE/DX = 0.0 ! ! R62 R(45,49) 1.0925 -DE/DX = 0.0 ! ! R63 R(45,56) 1.4302 -DE/DX = 0.0 ! ! R64 R(46,50) 1.0855 -DE/DX = 0.0 ! ! R65 R(53,69) 1.4345 -DE/DX = 0.0 ! ! R66 R(54,55) 0.9807 -DE/DX = 0.0 ! ! R67 R(56,57) 0.9721 -DE/DX = 0.0 ! ! R68 R(58,59) 1.3238 -DE/DX = 0.0 ! ! R69 R(58,60) 1.2255 -DE/DX = 0.0 ! ! R70 R(59,61) 1.4493 -DE/DX = 0.0 ! ! R71 R(61,62) 1.09 -DE/DX = 0.0 ! ! R72 R(61,63) 1.0881 -DE/DX = 0.0 ! ! R73 R(61,64) 1.0909 -DE/DX = 0.0 ! ! R74 R(65,69) 1.5391 -DE/DX = 0.0 ! ! R75 R(65,70) 1.0953 -DE/DX = 0.0 ! ! R76 R(65,75) 1.4254 -DE/DX = 0.0 ! ! R77 R(65,82) 1.5306 -DE/DX = 0.0 ! ! R78 R(66,67) 1.5385 -DE/DX = 0.0 ! ! R79 R(66,74) 1.0948 -DE/DX = 0.0 ! ! R80 R(66,75) 1.4184 -DE/DX = 0.0 ! ! R81 R(66,76) 1.4133 -DE/DX = 0.0 ! ! R82 R(67,68) 1.5431 -DE/DX = 0.0 ! ! R83 R(67,71) 1.0949 -DE/DX = 0.0 ! ! R84 R(67,78) 1.4096 -DE/DX = 0.0 ! ! R85 R(68,69) 1.5406 -DE/DX = 0.0 ! ! R86 R(68,72) 1.0955 -DE/DX = 0.0 ! ! R87 R(68,80) 1.4141 -DE/DX = 0.0 ! ! R88 R(69,73) 1.0988 -DE/DX = 0.0 ! ! R89 R(76,77) 0.9706 -DE/DX = 0.0 ! ! R90 R(78,79) 0.9727 -DE/DX = 0.0 ! ! R91 R(80,81) 0.9741 -DE/DX = 0.0 ! ! R92 R(82,83) 1.338 -DE/DX = 0.0 ! ! R93 R(82,84) 1.2153 -DE/DX = 0.0 ! ! R94 R(83,85) 1.4447 -DE/DX = 0.0 ! ! R95 R(85,86) 1.0921 -DE/DX = 0.0 ! ! R96 R(85,87) 1.0891 -DE/DX = 0.0 ! ! R97 R(85,88) 1.0926 -DE/DX = 0.0 ! ! R98 R(89,90) 1.0883 -DE/DX = 0.0 ! ! R99 R(89,91) 1.0925 -DE/DX = 0.0 ! ! R100 R(89,92) 1.0915 -DE/DX = 0.0 ! ! A1 A(5,1,10) 123.2701 -DE/DX = 0.0 ! ! A2 A(5,1,16) 126.5912 -DE/DX = 0.0 ! ! A3 A(10,1,16) 109.9955 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.9391 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.6299 -DE/DX = 0.0 ! ! A6 A(3,2,11) 111.5346 -DE/DX = 0.0 ! ! A7 A(9,2,10) 109.7049 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.1487 -DE/DX = 0.0 ! ! A9 A(10,2,11) 101.3629 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1268 -DE/DX = 0.0 ! ! A11 A(2,3,6) 109.6487 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.376 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.5333 -DE/DX = 0.0 ! ! A14 A(4,3,12) 109.6868 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.3719 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.2896 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.1603 -DE/DX = 0.0 ! ! A18 A(3,4,14) 104.8057 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.5283 -DE/DX = 0.0 ! ! A20 A(5,4,14) 113.1154 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.754 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.9358 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.4288 -DE/DX = 0.0 ! ! A24 A(4,5,8) 118.6347 -DE/DX = 0.0 ! ! A25 A(1,10,2) 116.0791 -DE/DX = 0.0 ! ! A26 A(1,10,93) 125.6429 -DE/DX = 0.0 ! ! A27 A(2,10,93) 92.3982 -DE/DX = 0.0 ! ! A28 A(2,11,27) 121.8356 -DE/DX = 0.0 ! ! A29 A(2,11,93) 106.2711 -DE/DX = 0.0 ! ! A30 A(27,11,93) 130.0193 -DE/DX = 0.0 ! ! A31 A(3,12,13) 107.9169 -DE/DX = 0.0 ! ! A32 A(4,14,15) 108.8095 -DE/DX = 0.0 ! ! A33 A(1,16,17) 119.3975 -DE/DX = 0.0 ! ! A34 A(1,16,18) 120.3227 -DE/DX = 0.0 ! ! A35 A(17,16,18) 120.1989 -DE/DX = 0.0 ! ! A36 A(16,17,19) 124.3387 -DE/DX = 0.0 ! ! A37 A(16,17,93) 43.0564 -DE/DX = 0.0 ! ! A38 A(19,17,93) 88.4453 -DE/DX = 0.0 ! ! A39 A(17,19,20) 109.9991 -DE/DX = 0.0 ! ! A40 A(17,19,21) 106.0386 -DE/DX = 0.0 ! ! A41 A(17,19,22) 112.0396 -DE/DX = 0.0 ! ! A42 A(20,19,21) 109.0501 -DE/DX = 0.0 ! ! A43 A(20,19,22) 109.6935 -DE/DX = 0.0 ! ! A44 A(21,19,22) 109.9271 -DE/DX = 0.0 ! ! A45 A(19,22,93) 135.6244 -DE/DX = 0.0 ! ! A46 A(27,23,28) 110.1697 -DE/DX = 0.0 ! ! A47 A(27,23,33) 107.9373 -DE/DX = 0.0 ! ! A48 A(27,23,39) 110.6966 -DE/DX = 0.0 ! ! A49 A(28,23,33) 110.9731 -DE/DX = 0.0 ! ! A50 A(28,23,39) 109.784 -DE/DX = 0.0 ! ! A51 A(33,23,39) 107.2285 -DE/DX = 0.0 ! ! A52 A(25,24,32) 108.1804 -DE/DX = 0.0 ! ! A53 A(25,24,33) 112.4601 -DE/DX = 0.0 ! ! A54 A(25,24,34) 111.7922 -DE/DX = 0.0 ! ! A55 A(32,24,33) 109.0347 -DE/DX = 0.0 ! ! A56 A(32,24,34) 105.5251 -DE/DX = 0.0 ! ! A57 A(33,24,34) 109.5706 -DE/DX = 0.0 ! ! A58 A(24,25,26) 110.0055 -DE/DX = 0.0 ! ! A59 A(24,25,29) 107.1223 -DE/DX = 0.0 ! ! A60 A(24,25,35) 111.5349 -DE/DX = 0.0 ! ! A61 A(26,25,29) 108.0604 -DE/DX = 0.0 ! ! A62 A(26,25,35) 108.2514 -DE/DX = 0.0 ! ! A63 A(29,25,35) 111.8103 -DE/DX = 0.0 ! ! A64 A(25,26,27) 111.4622 -DE/DX = 0.0 ! ! A65 A(25,26,30) 106.0144 -DE/DX = 0.0 ! ! A66 A(25,26,37) 113.2312 -DE/DX = 0.0 ! ! A67 A(27,26,30) 107.503 -DE/DX = 0.0 ! ! A68 A(27,26,37) 106.5144 -DE/DX = 0.0 ! ! A69 A(30,26,37) 112.0464 -DE/DX = 0.0 ! ! A70 A(11,27,23) 103.0664 -DE/DX = 0.0 ! ! A71 A(11,27,26) 112.7685 -DE/DX = 0.0 ! ! A72 A(11,27,31) 111.185 -DE/DX = 0.0 ! ! A73 A(23,27,26) 107.2652 -DE/DX = 0.0 ! ! A74 A(23,27,31) 111.8904 -DE/DX = 0.0 ! ! A75 A(26,27,31) 110.417 -DE/DX = 0.0 ! ! A76 A(23,33,24) 116.4792 -DE/DX = 0.0 ! ! A77 A(23,33,93) 110.2656 -DE/DX = 0.0 ! ! A78 A(24,33,93) 97.8594 -DE/DX = 0.0 ! ! A79 A(24,34,46) 121.3469 -DE/DX = 0.0 ! ! A80 A(25,35,36) 108.2027 -DE/DX = 0.0 ! ! A81 A(26,37,38) 108.9003 -DE/DX = 0.0 ! ! A82 A(23,39,40) 110.655 -DE/DX = 0.0 ! ! A83 A(23,39,41) 124.8441 -DE/DX = 0.0 ! ! A84 A(40,39,41) 124.4336 -DE/DX = 0.0 ! ! A85 A(39,40,89) 117.1368 -DE/DX = 0.0 ! ! A86 A(46,42,47) 108.9578 -DE/DX = 0.0 ! ! A87 A(46,42,52) 109.165 -DE/DX = 0.0 ! ! A88 A(46,42,58) 106.8555 -DE/DX = 0.0 ! ! A89 A(47,42,52) 109.6835 -DE/DX = 0.0 ! ! A90 A(47,42,58) 106.3483 -DE/DX = 0.0 ! ! A91 A(52,42,58) 115.6266 -DE/DX = 0.0 ! ! A92 A(44,43,51) 111.6985 -DE/DX = 0.0 ! ! A93 A(44,43,52) 112.1653 -DE/DX = 0.0 ! ! A94 A(44,43,53) 107.1164 -DE/DX = 0.0 ! ! A95 A(51,43,52) 103.998 -DE/DX = 0.0 ! ! A96 A(51,43,53) 111.59 -DE/DX = 0.0 ! ! A97 A(52,43,53) 110.3455 -DE/DX = 0.0 ! ! A98 A(43,44,45) 111.37 -DE/DX = 0.0 ! ! A99 A(43,44,48) 107.4319 -DE/DX = 0.0 ! ! A100 A(43,44,54) 111.8392 -DE/DX = 0.0 ! ! A101 A(45,44,48) 108.7068 -DE/DX = 0.0 ! ! A102 A(45,44,54) 105.9425 -DE/DX = 0.0 ! ! A103 A(48,44,54) 111.5557 -DE/DX = 0.0 ! ! A104 A(44,45,46) 110.4565 -DE/DX = 0.0 ! ! A105 A(44,45,49) 107.5999 -DE/DX = 0.0 ! ! A106 A(44,45,56) 111.6372 -DE/DX = 0.0 ! ! A107 A(46,45,49) 109.4022 -DE/DX = 0.0 ! ! A108 A(46,45,56) 111.8322 -DE/DX = 0.0 ! ! A109 A(49,45,56) 105.6962 -DE/DX = 0.0 ! ! A110 A(34,46,42) 105.4854 -DE/DX = 0.0 ! ! A111 A(34,46,45) 110.0532 -DE/DX = 0.0 ! ! A112 A(34,46,50) 110.6209 -DE/DX = 0.0 ! ! A113 A(42,46,45) 111.3754 -DE/DX = 0.0 ! ! A114 A(42,46,50) 108.8716 -DE/DX = 0.0 ! ! A115 A(45,46,50) 110.3334 -DE/DX = 0.0 ! ! A116 A(42,52,43) 112.354 -DE/DX = 0.0 ! ! A117 A(43,53,69) 120.7588 -DE/DX = 0.0 ! ! A118 A(44,54,55) 107.3761 -DE/DX = 0.0 ! ! A119 A(45,56,57) 107.4967 -DE/DX = 0.0 ! ! A120 A(42,58,59) 126.2299 -DE/DX = 0.0 ! ! A121 A(42,58,60) 115.8589 -DE/DX = 0.0 ! ! A122 A(59,58,60) 117.9021 -DE/DX = 0.0 ! ! A123 A(58,59,61) 127.5575 -DE/DX = 0.0 ! ! A124 A(59,61,62) 104.1648 -DE/DX = 0.0 ! ! A125 A(59,61,63) 111.1712 -DE/DX = 0.0 ! ! A126 A(59,61,64) 110.2162 -DE/DX = 0.0 ! ! A127 A(62,61,63) 110.5275 -DE/DX = 0.0 ! ! A128 A(62,61,64) 109.5214 -DE/DX = 0.0 ! ! A129 A(63,61,64) 111.0268 -DE/DX = 0.0 ! ! A130 A(69,65,70) 108.3819 -DE/DX = 0.0 ! ! A131 A(69,65,75) 110.8989 -DE/DX = 0.0 ! ! A132 A(69,65,82) 112.1214 -DE/DX = 0.0 ! ! A133 A(70,65,75) 110.4951 -DE/DX = 0.0 ! ! A134 A(70,65,82) 108.6259 -DE/DX = 0.0 ! ! A135 A(75,65,82) 106.2985 -DE/DX = 0.0 ! ! A136 A(67,66,74) 110.4799 -DE/DX = 0.0 ! ! A137 A(67,66,75) 112.3108 -DE/DX = 0.0 ! ! A138 A(67,66,76) 106.0062 -DE/DX = 0.0 ! ! A139 A(74,66,75) 104.4788 -DE/DX = 0.0 ! ! A140 A(74,66,76) 111.2281 -DE/DX = 0.0 ! ! A141 A(75,66,76) 112.4504 -DE/DX = 0.0 ! ! A142 A(66,67,68) 110.2929 -DE/DX = 0.0 ! ! A143 A(66,67,71) 107.4738 -DE/DX = 0.0 ! ! A144 A(66,67,78) 110.7839 -DE/DX = 0.0 ! ! A145 A(68,67,71) 108.425 -DE/DX = 0.0 ! ! A146 A(68,67,78) 113.2526 -DE/DX = 0.0 ! ! A147 A(71,67,78) 106.3464 -DE/DX = 0.0 ! ! A148 A(67,68,69) 109.6521 -DE/DX = 0.0 ! ! A149 A(67,68,72) 108.9422 -DE/DX = 0.0 ! ! A150 A(67,68,80) 113.1182 -DE/DX = 0.0 ! ! A151 A(69,68,72) 108.6511 -DE/DX = 0.0 ! ! A152 A(69,68,80) 110.2971 -DE/DX = 0.0 ! ! A153 A(72,68,80) 106.0283 -DE/DX = 0.0 ! ! A154 A(53,69,65) 106.8463 -DE/DX = 0.0 ! ! A155 A(53,69,68) 109.5752 -DE/DX = 0.0 ! ! A156 A(53,69,73) 109.8635 -DE/DX = 0.0 ! ! A157 A(65,69,68) 110.66 -DE/DX = 0.0 ! ! A158 A(65,69,73) 110.1826 -DE/DX = 0.0 ! ! A159 A(68,69,73) 109.6716 -DE/DX = 0.0 ! ! A160 A(65,75,66) 113.6561 -DE/DX = 0.0 ! ! A161 A(66,76,77) 108.7714 -DE/DX = 0.0 ! ! A162 A(67,78,79) 106.5887 -DE/DX = 0.0 ! ! A163 A(68,80,81) 107.1919 -DE/DX = 0.0 ! ! A164 A(65,82,83) 110.4421 -DE/DX = 0.0 ! ! A165 A(65,82,84) 125.7037 -DE/DX = 0.0 ! ! A166 A(83,82,84) 123.8457 -DE/DX = 0.0 ! ! A167 A(82,83,85) 116.0675 -DE/DX = 0.0 ! ! A168 A(83,85,86) 110.0747 -DE/DX = 0.0 ! ! A169 A(83,85,87) 105.3126 -DE/DX = 0.0 ! ! A170 A(83,85,88) 110.2763 -DE/DX = 0.0 ! ! A171 A(86,85,87) 110.9251 -DE/DX = 0.0 ! ! A172 A(86,85,88) 109.3579 -DE/DX = 0.0 ! ! A173 A(87,85,88) 110.8411 -DE/DX = 0.0 ! ! A174 A(40,89,90) 105.1122 -DE/DX = 0.0 ! ! A175 A(40,89,91) 110.0966 -DE/DX = 0.0 ! ! A176 A(40,89,92) 109.8748 -DE/DX = 0.0 ! ! A177 A(90,89,91) 110.7347 -DE/DX = 0.0 ! ! A178 A(90,89,92) 111.0545 -DE/DX = 0.0 ! ! A179 A(91,89,92) 109.8763 -DE/DX = 0.0 ! ! A180 A(10,93,11) 43.2218 -DE/DX = 0.0 ! ! A181 A(10,93,17) 36.9593 -DE/DX = 0.0 ! ! A182 A(10,93,22) 49.6517 -DE/DX = 0.0 ! ! A183 A(10,93,33) 93.1702 -DE/DX = 0.0 ! ! A184 A(11,93,17) 80.172 -DE/DX = 0.0 ! ! A185 A(11,93,22) 89.2455 -DE/DX = 0.0 ! ! A186 A(11,93,33) 53.5624 -DE/DX = 0.0 ! ! A187 A(17,93,22) 22.2018 -DE/DX = 0.0 ! ! A188 A(17,93,33) 127.3726 -DE/DX = 0.0 ! ! A189 A(22,93,33) 142.3506 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -3.0525 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) 177.2335 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) -178.2591 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) 2.0269 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -15.4824 -DE/DX = 0.0 ! ! D6 D(5,1,10,93) 98.6149 -DE/DX = 0.0 ! ! D7 D(16,1,10,2) 160.4234 -DE/DX = 0.0 ! ! D8 D(16,1,10,93) -85.4793 -DE/DX = 0.0 ! ! D9 D(5,1,16,17) -28.905 -DE/DX = 0.0 ! ! D10 D(5,1,16,18) 147.8329 -DE/DX = 0.0 ! ! D11 D(10,1,16,17) 155.3587 -DE/DX = 0.0 ! ! D12 D(10,1,16,18) -27.9034 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 58.5415 -DE/DX = 0.0 ! ! D14 D(9,2,3,6) -58.4254 -DE/DX = 0.0 ! ! D15 D(9,2,3,12) 178.5231 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -63.4365 -DE/DX = 0.0 ! ! D17 D(10,2,3,6) 179.5966 -DE/DX = 0.0 ! ! D18 D(10,2,3,12) 56.5451 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -174.8824 -DE/DX = 0.0 ! ! D20 D(11,2,3,6) 68.1507 -DE/DX = 0.0 ! ! D21 D(11,2,3,12) -54.9008 -DE/DX = 0.0 ! ! D22 D(3,2,10,1) 48.7875 -DE/DX = 0.0 ! ! D23 D(3,2,10,93) -83.2682 -DE/DX = 0.0 ! ! D24 D(9,2,10,1) -74.5171 -DE/DX = 0.0 ! ! D25 D(9,2,10,93) 153.4272 -DE/DX = 0.0 ! ! D26 D(11,2,10,1) 166.7686 -DE/DX = 0.0 ! ! D27 D(11,2,10,93) 34.7129 -DE/DX = 0.0 ! ! D28 D(3,2,11,27) -90.2959 -DE/DX = 0.0 ! ! D29 D(3,2,11,93) 75.5667 -DE/DX = 0.0 ! ! D30 D(9,2,11,27) 36.1656 -DE/DX = 0.0 ! ! D31 D(9,2,11,93) -157.9718 -DE/DX = 0.0 ! ! D32 D(10,2,11,27) 153.1094 -DE/DX = 0.0 ! ! D33 D(10,2,11,93) -41.0279 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 44.6376 -DE/DX = 0.0 ! ! D35 D(2,3,4,7) 164.3955 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -77.4116 -DE/DX = 0.0 ! ! D37 D(6,3,4,5) 162.9631 -DE/DX = 0.0 ! ! D38 D(6,3,4,7) -77.279 -DE/DX = 0.0 ! ! D39 D(6,3,4,14) 40.9138 -DE/DX = 0.0 ! ! D40 D(12,3,4,5) -75.7758 -DE/DX = 0.0 ! ! D41 D(12,3,4,7) 43.9821 -DE/DX = 0.0 ! ! D42 D(12,3,4,14) 162.175 -DE/DX = 0.0 ! ! D43 D(2,3,12,13) 88.7662 -DE/DX = 0.0 ! ! D44 D(4,3,12,13) -152.1963 -DE/DX = 0.0 ! ! D45 D(6,3,12,13) -33.2752 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) -13.6008 -DE/DX = 0.0 ! ! D47 D(3,4,5,8) 166.1154 -DE/DX = 0.0 ! ! D48 D(7,4,5,1) -132.5282 -DE/DX = 0.0 ! ! D49 D(7,4,5,8) 47.188 -DE/DX = 0.0 ! ! D50 D(14,4,5,1) 103.4023 -DE/DX = 0.0 ! ! D51 D(14,4,5,8) -76.8815 -DE/DX = 0.0 ! ! D52 D(3,4,14,15) 167.4077 -DE/DX = 0.0 ! ! D53 D(5,4,14,15) 47.2218 -DE/DX = 0.0 ! ! D54 D(7,4,14,15) -76.1744 -DE/DX = 0.0 ! ! D55 D(1,10,93,11) -149.0131 -DE/DX = 0.0 ! ! D56 D(1,10,93,17) 29.4093 -DE/DX = 0.0 ! ! D57 D(1,10,93,22) 2.4751 -DE/DX = 0.0 ! ! D58 D(1,10,93,33) -170.955 -DE/DX = 0.0 ! ! D59 D(2,10,93,11) -24.1612 -DE/DX = 0.0 ! ! D60 D(2,10,93,17) 154.2612 -DE/DX = 0.0 ! ! D61 D(2,10,93,22) 127.3269 -DE/DX = 0.0 ! ! D62 D(2,10,93,33) -46.1032 -DE/DX = 0.0 ! ! D63 D(2,11,27,23) 154.0593 -DE/DX = 0.0 ! ! D64 D(2,11,27,26) -90.6099 -DE/DX = 0.0 ! ! D65 D(2,11,27,31) 34.0305 -DE/DX = 0.0 ! ! D66 D(93,11,27,23) -8.1128 -DE/DX = 0.0 ! ! D67 D(93,11,27,26) 107.218 -DE/DX = 0.0 ! ! D68 D(93,11,27,31) -128.1416 -DE/DX = 0.0 ! ! D69 D(2,11,93,10) 25.6159 -DE/DX = 0.0 ! ! D70 D(2,11,93,17) 24.6533 -DE/DX = 0.0 ! ! D71 D(2,11,93,22) 4.2807 -DE/DX = 0.0 ! ! D72 D(2,11,93,33) 177.9861 -DE/DX = 0.0 ! ! D73 D(27,11,93,10) -170.1051 -DE/DX = 0.0 ! ! D74 D(27,11,93,17) -171.0677 -DE/DX = 0.0 ! ! D75 D(27,11,93,22) 168.5597 -DE/DX = 0.0 ! ! D76 D(27,11,93,33) -17.735 -DE/DX = 0.0 ! ! D77 D(1,16,17,19) -31.8322 -DE/DX = 0.0 ! ! D78 D(1,16,17,93) -70.6386 -DE/DX = 0.0 ! ! D79 D(18,16,17,19) 151.4258 -DE/DX = 0.0 ! ! D80 D(18,16,17,93) 112.6193 -DE/DX = 0.0 ! ! D81 D(16,17,19,20) 107.4532 -DE/DX = 0.0 ! ! D82 D(16,17,19,21) -134.7696 -DE/DX = 0.0 ! ! D83 D(16,17,19,22) -14.8381 -DE/DX = 0.0 ! ! D84 D(93,17,19,20) 132.7946 -DE/DX = 0.0 ! ! D85 D(93,17,19,21) -109.4282 -DE/DX = 0.0 ! ! D86 D(93,17,19,22) 10.5033 -DE/DX = 0.0 ! ! D87 D(16,17,93,10) 29.0371 -DE/DX = 0.0 ! ! D88 D(16,17,93,11) 30.1335 -DE/DX = 0.0 ! ! D89 D(16,17,93,22) 143.0312 -DE/DX = 0.0 ! ! D90 D(16,17,93,33) 3.1109 -DE/DX = 0.0 ! ! D91 D(19,17,93,10) -119.7874 -DE/DX = 0.0 ! ! D92 D(19,17,93,11) -118.691 -DE/DX = 0.0 ! ! D93 D(19,17,93,22) -5.7933 -DE/DX = 0.0 ! ! D94 D(19,17,93,33) -145.7137 -DE/DX = 0.0 ! ! D95 D(17,19,22,93) -17.309 -DE/DX = 0.0 ! ! D96 D(20,19,22,93) -139.7743 -DE/DX = 0.0 ! ! D97 D(21,19,22,93) 100.3244 -DE/DX = 0.0 ! ! D98 D(19,22,93,10) 57.0569 -DE/DX = 0.0 ! ! D99 D(19,22,93,11) 76.139 -DE/DX = 0.0 ! ! D100 D(19,22,93,17) 10.9413 -DE/DX = 0.0 ! ! D101 D(19,22,93,33) 67.8361 -DE/DX = 0.0 ! ! D102 D(28,23,27,11) 170.0272 -DE/DX = 0.0 ! ! D103 D(28,23,27,26) 50.8064 -DE/DX = 0.0 ! ! D104 D(28,23,27,31) -70.4304 -DE/DX = 0.0 ! ! D105 D(33,23,27,11) 48.7149 -DE/DX = 0.0 ! ! D106 D(33,23,27,26) -70.5058 -DE/DX = 0.0 ! ! D107 D(33,23,27,31) 168.2573 -DE/DX = 0.0 ! ! D108 D(39,23,27,11) -68.3558 -DE/DX = 0.0 ! ! D109 D(39,23,27,26) 172.4235 -DE/DX = 0.0 ! ! D110 D(39,23,27,31) 51.1867 -DE/DX = 0.0 ! ! D111 D(27,23,33,24) 41.8894 -DE/DX = 0.0 ! ! D112 D(27,23,33,93) -68.4007 -DE/DX = 0.0 ! ! D113 D(28,23,33,24) -78.9223 -DE/DX = 0.0 ! ! D114 D(28,23,33,93) 170.7876 -DE/DX = 0.0 ! ! D115 D(39,23,33,24) 161.1844 -DE/DX = 0.0 ! ! D116 D(39,23,33,93) 50.8943 -DE/DX = 0.0 ! ! D117 D(27,23,39,40) -97.8069 -DE/DX = 0.0 ! ! D118 D(27,23,39,41) 79.3153 -DE/DX = 0.0 ! ! D119 D(28,23,39,40) 24.0369 -DE/DX = 0.0 ! ! D120 D(28,23,39,41) -158.8409 -DE/DX = 0.0 ! ! D121 D(33,23,39,40) 144.687 -DE/DX = 0.0 ! ! D122 D(33,23,39,41) -38.1908 -DE/DX = 0.0 ! ! D123 D(32,24,25,26) 62.5389 -DE/DX = 0.0 ! ! D124 D(32,24,25,29) -54.6799 -DE/DX = 0.0 ! ! D125 D(32,24,25,35) -177.3299 -DE/DX = 0.0 ! ! D126 D(33,24,25,26) -57.9396 -DE/DX = 0.0 ! ! D127 D(33,24,25,29) -175.1583 -DE/DX = 0.0 ! ! D128 D(33,24,25,35) 62.1916 -DE/DX = 0.0 ! ! D129 D(34,24,25,26) 178.3056 -DE/DX = 0.0 ! ! D130 D(34,24,25,29) 61.0869 -DE/DX = 0.0 ! ! D131 D(34,24,25,35) -61.5632 -DE/DX = 0.0 ! ! D132 D(25,24,33,23) 21.692 -DE/DX = 0.0 ! ! D133 D(25,24,33,93) 139.0402 -DE/DX = 0.0 ! ! D134 D(32,24,33,23) -98.2929 -DE/DX = 0.0 ! ! D135 D(32,24,33,93) 19.0553 -DE/DX = 0.0 ! ! D136 D(34,24,33,23) 146.6732 -DE/DX = 0.0 ! ! D137 D(34,24,33,93) -95.9786 -DE/DX = 0.0 ! ! D138 D(25,24,34,46) 109.9772 -DE/DX = 0.0 ! ! D139 D(32,24,34,46) -132.6477 -DE/DX = 0.0 ! ! D140 D(33,24,34,46) -15.3894 -DE/DX = 0.0 ! ! D141 D(24,25,26,27) 26.6523 -DE/DX = 0.0 ! ! D142 D(24,25,26,30) 143.3353 -DE/DX = 0.0 ! ! D143 D(24,25,26,37) -93.4233 -DE/DX = 0.0 ! ! D144 D(29,25,26,27) 143.2854 -DE/DX = 0.0 ! ! D145 D(29,25,26,30) -100.0316 -DE/DX = 0.0 ! ! D146 D(29,25,26,37) 23.2098 -DE/DX = 0.0 ! ! D147 D(35,25,26,27) -95.4477 -DE/DX = 0.0 ! ! D148 D(35,25,26,30) 21.2353 -DE/DX = 0.0 ! ! D149 D(35,25,26,37) 144.4768 -DE/DX = 0.0 ! ! D150 D(24,25,35,36) 66.284 -DE/DX = 0.0 ! ! D151 D(26,25,35,36) -172.5579 -DE/DX = 0.0 ! ! D152 D(29,25,35,36) -53.6383 -DE/DX = 0.0 ! ! D153 D(25,26,27,11) -80.123 -DE/DX = 0.0 ! ! D154 D(25,26,27,23) 32.6575 -DE/DX = 0.0 ! ! D155 D(25,26,27,31) 154.8175 -DE/DX = 0.0 ! ! D156 D(30,26,27,11) 164.1039 -DE/DX = 0.0 ! ! D157 D(30,26,27,23) -83.1155 -DE/DX = 0.0 ! ! D158 D(30,26,27,31) 39.0445 -DE/DX = 0.0 ! ! D159 D(37,26,27,11) 43.8381 -DE/DX = 0.0 ! ! D160 D(37,26,27,23) 156.6186 -DE/DX = 0.0 ! ! D161 D(37,26,27,31) -81.2213 -DE/DX = 0.0 ! ! D162 D(25,26,37,38) -70.7996 -DE/DX = 0.0 ! ! D163 D(27,26,37,38) 166.3417 -DE/DX = 0.0 ! ! D164 D(30,26,37,38) 49.0506 -DE/DX = 0.0 ! ! D165 D(23,33,93,10) 61.2041 -DE/DX = 0.0 ! ! D166 D(23,33,93,11) 42.6572 -DE/DX = 0.0 ! ! D167 D(23,33,93,17) 76.4686 -DE/DX = 0.0 ! ! D168 D(23,33,93,22) 52.9968 -DE/DX = 0.0 ! ! D169 D(24,33,93,10) -60.8535 -DE/DX = 0.0 ! ! D170 D(24,33,93,11) -79.4003 -DE/DX = 0.0 ! ! D171 D(24,33,93,17) -45.5889 -DE/DX = 0.0 ! ! D172 D(24,33,93,22) -69.0608 -DE/DX = 0.0 ! ! D173 D(24,34,46,42) 135.3563 -DE/DX = 0.0 ! ! D174 D(24,34,46,45) -104.3957 -DE/DX = 0.0 ! ! D175 D(24,34,46,50) 17.7846 -DE/DX = 0.0 ! ! D176 D(23,39,40,89) 177.4799 -DE/DX = 0.0 ! ! D177 D(41,39,40,89) 0.3434 -DE/DX = 0.0 ! ! D178 D(39,40,89,90) 177.2799 -DE/DX = 0.0 ! ! D179 D(39,40,89,91) -63.4252 -DE/DX = 0.0 ! ! D180 D(39,40,89,92) 57.7211 -DE/DX = 0.0 ! ! D181 D(47,42,46,34) -159.3173 -DE/DX = 0.0 ! ! D182 D(47,42,46,45) 81.3074 -DE/DX = 0.0 ! ! D183 D(47,42,46,50) -40.5724 -DE/DX = 0.0 ! ! D184 D(52,42,46,34) 80.919 -DE/DX = 0.0 ! ! D185 D(52,42,46,45) -38.4563 -DE/DX = 0.0 ! ! D186 D(52,42,46,50) -160.3361 -DE/DX = 0.0 ! ! D187 D(58,42,46,34) -44.7946 -DE/DX = 0.0 ! ! D188 D(58,42,46,45) -164.17 -DE/DX = 0.0 ! ! D189 D(58,42,46,50) 73.9503 -DE/DX = 0.0 ! ! D190 D(46,42,52,43) 71.9219 -DE/DX = 0.0 ! ! D191 D(47,42,52,43) -47.3927 -DE/DX = 0.0 ! ! D192 D(58,42,52,43) -167.6019 -DE/DX = 0.0 ! ! D193 D(46,42,58,59) 118.4369 -DE/DX = 0.0 ! ! D194 D(46,42,58,60) -60.4376 -DE/DX = 0.0 ! ! D195 D(47,42,58,59) -125.2912 -DE/DX = 0.0 ! ! D196 D(47,42,58,60) 55.8343 -DE/DX = 0.0 ! ! D197 D(52,42,58,59) -3.2842 -DE/DX = 0.0 ! ! D198 D(52,42,58,60) 177.8414 -DE/DX = 0.0 ! ! D199 D(51,43,44,45) 88.4091 -DE/DX = 0.0 ! ! D200 D(51,43,44,48) -30.5278 -DE/DX = 0.0 ! ! D201 D(51,43,44,54) -153.2594 -DE/DX = 0.0 ! ! D202 D(52,43,44,45) -27.9 -DE/DX = 0.0 ! ! D203 D(52,43,44,48) -146.837 -DE/DX = 0.0 ! ! D204 D(52,43,44,54) 90.4315 -DE/DX = 0.0 ! ! D205 D(53,43,44,45) -149.1169 -DE/DX = 0.0 ! ! D206 D(53,43,44,48) 91.9461 -DE/DX = 0.0 ! ! D207 D(53,43,44,54) -30.7854 -DE/DX = 0.0 ! ! D208 D(44,43,52,42) -35.9675 -DE/DX = 0.0 ! ! D209 D(51,43,52,42) -156.8314 -DE/DX = 0.0 ! ! D210 D(53,43,52,42) 83.3738 -DE/DX = 0.0 ! ! D211 D(44,43,53,69) -134.3362 -DE/DX = 0.0 ! ! D212 D(51,43,53,69) -11.7946 -DE/DX = 0.0 ! ! D213 D(52,43,53,69) 103.3047 -DE/DX = 0.0 ! ! D214 D(43,44,45,46) 56.4346 -DE/DX = 0.0 ! ! D215 D(43,44,45,49) 175.7946 -DE/DX = 0.0 ! ! D216 D(43,44,45,56) -68.6635 -DE/DX = 0.0 ! ! D217 D(48,44,45,46) 174.6072 -DE/DX = 0.0 ! ! D218 D(48,44,45,49) -66.0328 -DE/DX = 0.0 ! ! D219 D(48,44,45,56) 49.5091 -DE/DX = 0.0 ! ! D220 D(54,44,45,46) -65.3834 -DE/DX = 0.0 ! ! D221 D(54,44,45,49) 53.9766 -DE/DX = 0.0 ! ! D222 D(54,44,45,56) 169.5185 -DE/DX = 0.0 ! ! D223 D(43,44,54,55) 59.3087 -DE/DX = 0.0 ! ! D224 D(45,44,54,55) -179.1745 -DE/DX = 0.0 ! ! D225 D(48,44,54,55) -61.0438 -DE/DX = 0.0 ! ! D226 D(44,45,46,34) -139.1502 -DE/DX = 0.0 ! ! D227 D(44,45,46,42) -22.5291 -DE/DX = 0.0 ! ! D228 D(44,45,46,50) 98.4995 -DE/DX = 0.0 ! ! D229 D(49,45,46,34) 102.5862 -DE/DX = 0.0 ! ! D230 D(49,45,46,42) -140.7927 -DE/DX = 0.0 ! ! D231 D(49,45,46,50) -19.7641 -DE/DX = 0.0 ! ! D232 D(56,45,46,34) -14.163 -DE/DX = 0.0 ! ! D233 D(56,45,46,42) 102.4581 -DE/DX = 0.0 ! ! D234 D(56,45,46,50) -136.5133 -DE/DX = 0.0 ! ! D235 D(44,45,56,57) 88.9807 -DE/DX = 0.0 ! ! D236 D(46,45,56,57) -35.3494 -DE/DX = 0.0 ! ! D237 D(49,45,56,57) -154.3165 -DE/DX = 0.0 ! ! D238 D(43,53,69,65) 146.9269 -DE/DX = 0.0 ! ! D239 D(43,53,69,68) -93.1439 -DE/DX = 0.0 ! ! D240 D(43,53,69,73) 27.4099 -DE/DX = 0.0 ! ! D241 D(42,58,59,61) -4.7492 -DE/DX = 0.0 ! ! D242 D(60,58,59,61) 174.1047 -DE/DX = 0.0 ! ! D243 D(58,59,61,62) -161.9908 -DE/DX = 0.0 ! ! D244 D(58,59,61,63) -42.9405 -DE/DX = 0.0 ! ! D245 D(58,59,61,64) 80.609 -DE/DX = 0.0 ! ! D246 D(70,65,69,53) -175.2484 -DE/DX = 0.0 ! ! D247 D(70,65,69,68) 65.5225 -DE/DX = 0.0 ! ! D248 D(70,65,69,73) -55.9376 -DE/DX = 0.0 ! ! D249 D(75,65,69,53) 63.297 -DE/DX = 0.0 ! ! D250 D(75,65,69,68) -55.9321 -DE/DX = 0.0 ! ! D251 D(75,65,69,73) -177.3922 -DE/DX = 0.0 ! ! D252 D(82,65,69,53) -55.3552 -DE/DX = 0.0 ! ! D253 D(82,65,69,68) -174.5843 -DE/DX = 0.0 ! ! D254 D(82,65,69,73) 63.9556 -DE/DX = 0.0 ! ! D255 D(69,65,75,66) 59.1321 -DE/DX = 0.0 ! ! D256 D(70,65,75,66) -61.0728 -DE/DX = 0.0 ! ! D257 D(82,65,75,66) -178.7533 -DE/DX = 0.0 ! ! D258 D(69,65,82,83) -112.2088 -DE/DX = 0.0 ! ! D259 D(69,65,82,84) 66.7624 -DE/DX = 0.0 ! ! D260 D(70,65,82,83) 7.5419 -DE/DX = 0.0 ! ! D261 D(70,65,82,84) -173.4869 -DE/DX = 0.0 ! ! D262 D(75,65,82,83) 126.456 -DE/DX = 0.0 ! ! D263 D(75,65,82,84) -54.5728 -DE/DX = 0.0 ! ! D264 D(74,66,67,68) 170.3538 -DE/DX = 0.0 ! ! D265 D(74,66,67,71) 52.34 -DE/DX = 0.0 ! ! D266 D(74,66,67,78) -63.4501 -DE/DX = 0.0 ! ! D267 D(75,66,67,68) 54.1384 -DE/DX = 0.0 ! ! D268 D(75,66,67,71) -63.8754 -DE/DX = 0.0 ! ! D269 D(75,66,67,78) -179.6655 -DE/DX = 0.0 ! ! D270 D(76,66,67,68) -69.0331 -DE/DX = 0.0 ! ! D271 D(76,66,67,71) 172.9531 -DE/DX = 0.0 ! ! D272 D(76,66,67,78) 57.163 -DE/DX = 0.0 ! ! D273 D(67,66,75,65) -58.6944 -DE/DX = 0.0 ! ! D274 D(74,66,75,65) -178.4669 -DE/DX = 0.0 ! ! D275 D(76,66,75,65) 60.7811 -DE/DX = 0.0 ! ! D276 D(67,66,76,77) -166.6925 -DE/DX = 0.0 ! ! D277 D(74,66,76,77) -46.5658 -DE/DX = 0.0 ! ! D278 D(75,66,76,77) 70.224 -DE/DX = 0.0 ! ! D279 D(66,67,68,69) -51.4078 -DE/DX = 0.0 ! ! D280 D(66,67,68,72) 67.3812 -DE/DX = 0.0 ! ! D281 D(66,67,68,80) -174.9781 -DE/DX = 0.0 ! ! D282 D(71,67,68,69) 66.0195 -DE/DX = 0.0 ! ! D283 D(71,67,68,72) -175.1915 -DE/DX = 0.0 ! ! D284 D(71,67,68,80) -57.5508 -DE/DX = 0.0 ! ! D285 D(78,67,68,69) -176.204 -DE/DX = 0.0 ! ! D286 D(78,67,68,72) -57.415 -DE/DX = 0.0 ! ! D287 D(78,67,68,80) 60.2257 -DE/DX = 0.0 ! ! D288 D(66,67,78,79) -51.4723 -DE/DX = 0.0 ! ! D289 D(68,67,78,79) 73.0579 -DE/DX = 0.0 ! ! D290 D(71,67,78,79) -167.9608 -DE/DX = 0.0 ! ! D291 D(67,68,69,53) -64.7991 -DE/DX = 0.0 ! ! D292 D(67,68,69,65) 52.7694 -DE/DX = 0.0 ! ! D293 D(67,68,69,73) 174.5305 -DE/DX = 0.0 ! ! D294 D(72,68,69,53) 176.2323 -DE/DX = 0.0 ! ! D295 D(72,68,69,65) -66.1992 -DE/DX = 0.0 ! ! D296 D(72,68,69,73) 55.5619 -DE/DX = 0.0 ! ! D297 D(80,68,69,53) 60.4122 -DE/DX = 0.0 ! ! D298 D(80,68,69,65) 177.9807 -DE/DX = 0.0 ! ! D299 D(80,68,69,73) -60.2582 -DE/DX = 0.0 ! ! D300 D(67,68,80,81) 65.7603 -DE/DX = 0.0 ! ! D301 D(69,68,80,81) -57.4543 -DE/DX = 0.0 ! ! D302 D(72,68,80,81) -174.9072 -DE/DX = 0.0 ! ! D303 D(65,82,83,85) 179.3487 -DE/DX = 0.0 ! ! D304 D(84,82,83,85) 0.3546 -DE/DX = 0.0 ! ! D305 D(82,83,85,86) 59.8002 -DE/DX = 0.0 ! ! D306 D(82,83,85,87) 179.4242 -DE/DX = 0.0 ! ! D307 D(82,83,85,88) -60.9459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 90 0.584 Angstoms. Leave Link 103 at Thu Oct 23 12:39:38 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.152749 0.834644 1.514448 2 6 0 -5.304579 -0.126159 -0.484127 3 6 0 -6.017459 0.987678 -1.259624 4 6 0 -7.390610 1.213986 -0.615481 5 6 0 -7.264313 1.248232 0.885783 6 1 0 -6.186930 0.666220 -2.294842 7 1 0 -7.782567 2.177000 -0.973440 8 1 0 -8.097725 1.623325 1.468820 9 1 0 -5.878553 -1.056883 -0.485648 10 8 0 -5.075797 0.296309 0.860819 11 8 0 -3.987734 -0.314161 -0.943501 12 8 0 -5.257687 2.193685 -1.207619 13 1 0 -4.635943 2.188274 -1.956016 14 8 0 -8.198150 0.131502 -1.086491 15 1 0 -9.015462 0.100682 -0.564415 16 6 0 -5.927056 0.788409 3.006256 17 8 0 -6.569918 1.669372 3.801088 18 8 0 -5.224531 -0.065843 3.490244 19 6 0 -6.923309 3.006470 3.409801 20 1 0 -8.003037 3.076316 3.249541 21 1 0 -6.644987 3.649417 4.247337 22 1 0 -6.395850 3.322271 2.506616 23 6 0 -2.384233 -0.654205 -2.594272 24 6 0 -1.408125 -1.352759 -0.483631 25 6 0 -1.882170 -2.735158 -0.946197 26 6 0 -3.347128 -2.649811 -1.464201 27 6 0 -3.679684 -1.234176 -1.990272 28 1 0 -1.944285 -1.366563 -3.297533 29 1 0 -1.869856 -3.393970 -0.064124 30 1 0 -3.408397 -3.341957 -2.316097 31 1 0 -4.489359 -1.280716 -2.727783 32 1 0 -2.041400 -1.036494 0.354439 33 8 0 -1.485320 -0.374414 -1.520706 34 8 0 -0.091014 -1.394365 0.031598 35 8 0 -1.073186 -3.238607 -1.988388 36 1 0 -0.173853 -3.405606 -1.626051 37 8 0 -4.308015 -2.945164 -0.470426 38 1 0 -4.271249 -3.893529 -0.269782 39 6 0 -2.664807 0.667024 -3.304920 40 8 0 -2.803156 0.476106 -4.609765 41 8 0 -2.800452 1.746271 -2.745647 42 6 0 1.813120 -0.029043 0.392659 43 6 0 3.763927 -1.404731 0.279488 44 6 0 3.362822 -1.578306 -1.211893 45 6 0 1.870788 -1.900861 -1.355257 46 6 0 1.006350 -0.795721 -0.674381 47 1 0 2.424708 0.731748 -0.102565 48 1 0 3.945742 -2.419543 -1.614035 49 1 0 1.641259 -1.934820 -2.422807 50 1 0 0.644624 -0.089781 -1.415459 51 1 0 4.050558 -2.357285 0.734736 52 8 0 2.659010 -0.947419 1.091764 53 8 0 4.808149 -0.482914 0.318718 54 8 0 3.576868 -0.398749 -1.953117 55 1 0 4.530513 -0.179995 -1.886518 56 8 0 1.562031 -3.203345 -0.851473 57 1 0 1.355967 -3.109760 0.093951 58 6 0 0.796023 0.730568 1.260058 59 8 0 0.598140 0.566373 2.558686 60 8 0 0.097430 1.548143 0.672357 61 6 0 1.214262 -0.415087 3.429042 62 1 0 0.566473 -0.438496 4.305372 63 1 0 1.249898 -1.393656 2.954670 64 1 0 2.212116 -0.085538 3.722026 65 6 0 7.165050 -0.097860 0.373032 66 6 0 6.904930 1.967977 1.526629 67 6 0 5.717753 1.450160 2.356877 68 6 0 5.796329 -0.083911 2.504152 69 6 0 5.974518 -0.729149 1.116628 70 1 0 8.082639 -0.344655 0.917731 71 1 0 4.801669 1.698953 1.811319 72 1 0 6.664123 -0.337786 3.122624 73 1 0 6.128400 -1.811329 1.228944 74 1 0 6.764698 3.024227 1.275093 75 8 0 7.009653 1.315444 0.271629 76 8 0 8.052893 1.781185 2.329503 77 1 0 8.789732 2.279868 1.941738 78 8 0 5.639360 2.124516 3.592224 79 1 0 6.522423 2.067743 3.996136 80 8 0 4.673121 -0.636801 3.161639 81 1 0 3.901689 -0.491963 2.584789 82 6 0 7.291883 -0.619981 -1.060159 83 8 0 8.398023 -1.361191 -1.191298 84 8 0 6.501358 -0.418495 -1.960982 85 6 0 8.630117 -1.929415 -2.499160 86 1 0 8.712906 -1.134854 -3.243753 87 1 0 9.565963 -2.479633 -2.411754 88 1 0 7.810231 -2.597894 -2.772490 89 6 0 -3.130425 1.635401 -5.416728 90 1 0 -3.147527 1.271560 -6.442308 91 1 0 -4.108322 2.028741 -5.129518 92 1 0 -2.367905 2.405388 -5.286500 93 19 0 -2.486782 1.820645 0.079534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943928 0.0243984 0.0219476 Leave Link 202 at Thu Oct 23 12:39:38 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 -- -129.85187 -19.32134 -19.29293 -19.28906 -19.28487 Alpha occ. eigenvalues -- -19.28136 -19.27896 -19.27140 -19.27038 -19.27008 Alpha occ. eigenvalues -- -19.26830 -19.25911 -19.25816 -19.25692 -19.25440 Alpha occ. eigenvalues -- -19.24316 -19.24043 -19.23948 -19.23687 -19.23631 Alpha occ. eigenvalues -- -19.22537 -19.21835 -19.21752 -19.21429 -19.20891 Alpha occ. eigenvalues -- -13.28751 -10.62937 -10.62916 -10.62880 -10.44671 Alpha occ. eigenvalues -- -10.42741 -10.40518 -10.40165 -10.39741 -10.39670 Alpha occ. eigenvalues -- -10.38455 -10.37328 -10.37229 -10.36141 -10.35796 Alpha occ. eigenvalues -- -10.35162 -10.35103 -10.34819 -10.34491 -10.34400 Alpha occ. eigenvalues -- -10.34372 -10.33998 -10.33568 -10.33444 -10.33366 Alpha occ. eigenvalues -- -10.32706 -10.32675 -10.32556 -10.31350 -10.31120 Alpha occ. eigenvalues -- -10.30619 -10.29139 -1.45488 -1.23377 -1.20714 Alpha occ. eigenvalues -- -1.20307 -1.19105 -1.19000 -1.17812 -1.17638 Alpha occ. eigenvalues -- -1.15330 -1.15095 -1.14389 -1.13671 -1.13068 Alpha occ. eigenvalues -- -1.12850 -1.12021 -1.11720 -1.11402 -1.11276 Alpha occ. eigenvalues -- -1.10944 -1.10171 -1.09790 -1.09625 -1.09486 Alpha occ. eigenvalues -- -1.08575 -1.07614 -0.92150 -0.90004 -0.89459 Alpha occ. eigenvalues -- -0.88335 -0.87400 -0.86357 -0.85126 -0.84109 Alpha occ. eigenvalues -- -0.83682 -0.82453 -0.82287 -0.82086 -0.81784 Alpha occ. eigenvalues -- -0.81235 -0.80450 -0.78268 -0.77932 -0.76564 Alpha occ. eigenvalues -- -0.75797 -0.75213 -0.73313 -0.72928 -0.71920 Alpha occ. eigenvalues -- -0.69813 -0.68535 -0.68387 -0.67835 -0.66993 Alpha occ. eigenvalues -- -0.66820 -0.66130 -0.65274 -0.65066 -0.64732 Alpha occ. eigenvalues -- -0.64284 -0.63592 -0.63316 -0.62410 -0.62136 Alpha occ. eigenvalues -- -0.62043 -0.61579 -0.61203 -0.60910 -0.60544 Alpha occ. eigenvalues -- -0.60333 -0.60085 -0.59847 -0.59231 -0.58934 Alpha occ. eigenvalues -- -0.58568 -0.58044 -0.57633 -0.57035 -0.56951 Alpha occ. eigenvalues -- -0.56560 -0.56389 -0.56294 -0.55996 -0.55593 Alpha occ. eigenvalues -- -0.55332 -0.54937 -0.54695 -0.54656 -0.54331 Alpha occ. eigenvalues -- -0.53775 -0.53668 -0.53305 -0.52746 -0.52638 Alpha occ. eigenvalues -- -0.52055 -0.51933 -0.51845 -0.51324 -0.50919 Alpha occ. eigenvalues -- -0.50616 -0.50414 -0.50094 -0.49933 -0.49204 Alpha occ. eigenvalues -- -0.49094 -0.48569 -0.48050 -0.47942 -0.47561 Alpha occ. eigenvalues -- -0.47339 -0.46908 -0.46551 -0.46427 -0.46174 Alpha occ. eigenvalues -- -0.45873 -0.45113 -0.44736 -0.44627 -0.44110 Alpha occ. eigenvalues -- -0.43834 -0.43713 -0.43448 -0.43311 -0.42908 Alpha occ. eigenvalues -- -0.42765 -0.42609 -0.41990 -0.41457 -0.41004 Alpha occ. eigenvalues -- -0.40774 -0.40409 -0.40151 -0.39765 -0.39536 Alpha occ. eigenvalues -- -0.39349 -0.38986 -0.38551 -0.38417 -0.38122 Alpha occ. eigenvalues -- -0.37873 -0.37720 -0.37563 -0.37416 -0.37128 Alpha occ. eigenvalues -- -0.36953 -0.36254 -0.35819 -0.35437 -0.34955 Alpha occ. eigenvalues -- -0.34244 -0.33611 -0.33300 -0.31839 Alpha virt. eigenvalues -- -0.13023 -0.12827 -0.09811 -0.09801 -0.08375 Alpha virt. eigenvalues -- -0.07865 -0.06668 -0.06308 -0.03876 -0.03092 Alpha virt. eigenvalues -- -0.02766 -0.02466 -0.01395 -0.01172 -0.00703 Alpha virt. eigenvalues -- -0.00555 -0.00378 0.00292 0.00538 0.00729 Alpha virt. eigenvalues -- 0.01371 0.01832 0.01918 0.02256 0.02596 Alpha virt. eigenvalues -- 0.02878 0.02939 0.03351 0.03822 0.04023 Alpha virt. eigenvalues -- 0.04128 0.04360 0.04627 0.04903 0.04985 Alpha virt. eigenvalues -- 0.05216 0.05453 0.05620 0.06095 0.06411 Alpha virt. eigenvalues -- 0.06600 0.06719 0.07027 0.07212 0.07404 Alpha virt. eigenvalues -- 0.07627 0.07834 0.08308 0.08466 0.08529 Alpha virt. eigenvalues -- 0.08845 0.08896 0.08947 0.09163 0.09410 Alpha virt. eigenvalues -- 0.09843 0.09926 0.10243 0.10379 0.10593 Alpha virt. eigenvalues -- 0.10970 0.11103 0.11308 0.11556 0.11822 Alpha virt. eigenvalues -- 0.12106 0.12199 0.12446 0.12791 0.12832 Alpha virt. eigenvalues -- 0.13310 0.13483 0.13596 0.14048 0.14436 Alpha virt. eigenvalues -- 0.14472 0.14842 0.15360 0.15720 0.15991 Alpha virt. eigenvalues -- 0.16237 0.16613 0.17303 0.17630 0.17795 Alpha virt. eigenvalues -- 0.18673 0.19059 0.19589 0.19736 0.20575 Alpha virt. eigenvalues -- 0.21197 0.21731 0.22079 0.22403 0.22793 Alpha virt. eigenvalues -- 0.23118 0.23573 0.23810 0.24489 0.24816 Alpha virt. eigenvalues -- 0.25748 0.25834 0.26443 0.27454 0.28265 Alpha virt. eigenvalues -- 0.28350 0.29753 0.30168 0.31447 0.31823 Alpha virt. eigenvalues -- 0.32175 0.32925 0.34903 0.38071 0.39565 Alpha virt. eigenvalues -- 0.40283 0.40613 0.41343 0.41458 0.41631 Alpha virt. eigenvalues -- 0.42090 0.43438 0.43602 0.43997 0.44127 Alpha virt. eigenvalues -- 0.44250 0.44529 0.45354 0.45521 0.45646 Alpha virt. eigenvalues -- 0.46046 0.46536 0.46647 0.46936 0.47146 Alpha virt. eigenvalues -- 0.47619 0.47754 0.48090 0.48372 0.48410 Alpha virt. eigenvalues -- 0.48880 0.49291 0.49527 0.49713 0.50247 Alpha virt. eigenvalues -- 0.50633 0.50860 0.51121 0.51337 0.51862 Alpha virt. eigenvalues -- 0.52350 0.52594 0.52928 0.53315 0.53737 Alpha virt. eigenvalues -- 0.53965 0.54366 0.54589 0.54616 0.54786 Alpha virt. eigenvalues -- 0.55243 0.56074 0.56498 0.57120 0.57457 Alpha virt. eigenvalues -- 0.57857 0.58520 0.59112 0.59666 0.59922 Alpha virt. eigenvalues -- 0.60513 0.60706 0.61143 0.61211 0.61765 Alpha virt. eigenvalues -- 0.62389 0.62607 0.63568 0.64383 0.65188 Alpha virt. eigenvalues -- 0.65562 0.65834 0.66418 0.67145 0.67498 Alpha virt. eigenvalues -- 0.67946 0.68372 0.68810 0.68923 0.69584 Alpha virt. eigenvalues -- 0.70745 0.71294 0.71946 0.72052 0.72870 Alpha virt. eigenvalues -- 0.72994 0.73183 0.73437 0.73911 0.74108 Alpha virt. eigenvalues -- 0.74365 0.75015 0.75146 0.75322 0.75621 Alpha virt. eigenvalues -- 0.75626 0.76439 0.76688 0.76815 0.76955 Alpha virt. eigenvalues -- 0.77368 0.77654 0.77903 0.78186 0.78321 Alpha virt. eigenvalues -- 0.78508 0.78971 0.79340 0.79827 0.79939 Alpha virt. eigenvalues -- 0.80244 0.80505 0.80678 0.81233 0.81756 Alpha virt. eigenvalues -- 0.81871 0.82055 0.82262 0.82367 0.82928 Alpha virt. eigenvalues -- 0.83637 0.84090 0.84318 0.84519 0.84681 Alpha virt. eigenvalues -- 0.85138 0.85366 0.85932 0.86485 0.86892 Alpha virt. eigenvalues -- 0.87356 0.87550 0.88241 0.88545 0.88763 Alpha virt. eigenvalues -- 0.89087 0.89459 0.89756 0.90337 0.90449 Alpha virt. eigenvalues -- 0.90920 0.91229 0.91412 0.91861 0.92348 Alpha virt. eigenvalues -- 0.92753 0.93111 0.93434 0.94367 0.95111 Alpha virt. eigenvalues -- 0.95246 0.95919 0.96016 0.96658 0.96750 Alpha virt. eigenvalues -- 0.97252 0.97903 0.98330 0.98891 0.98965 Alpha virt. eigenvalues -- 0.99613 0.99978 1.00532 1.01023 1.01053 Alpha virt. eigenvalues -- 1.01497 1.01841 1.02242 1.02404 1.02966 Alpha virt. eigenvalues -- 1.03423 1.03630 1.03906 1.04456 1.05224 Alpha virt. eigenvalues -- 1.05695 1.06125 1.06892 1.08294 1.08368 Alpha virt. eigenvalues -- 1.08634 1.09763 1.10093 1.10252 1.10844 Alpha virt. eigenvalues -- 1.11820 1.12313 1.13094 1.13370 1.14593 Alpha virt. eigenvalues -- 1.15072 1.15268 1.15778 1.16185 1.16449 Alpha virt. eigenvalues -- 1.16801 1.18276 1.18830 1.19171 1.20307 Alpha virt. eigenvalues -- 1.20428 1.21594 1.22417 1.23239 1.23488 Alpha virt. eigenvalues -- 1.24097 1.24551 1.25410 1.26027 1.26393 Alpha virt. eigenvalues -- 1.27251 1.27512 1.28526 1.28912 1.30180 Alpha virt. eigenvalues -- 1.30939 1.31416 1.31930 1.32148 1.32548 Alpha virt. eigenvalues -- 1.33384 1.34228 1.34610 1.34909 1.35372 Alpha virt. eigenvalues -- 1.35610 1.35887 1.36379 1.37233 1.38113 Alpha virt. eigenvalues -- 1.38490 1.39723 1.40098 1.40581 1.41375 Alpha virt. eigenvalues -- 1.42210 1.42574 1.43107 1.43537 1.43880 Alpha virt. eigenvalues -- 1.44711 1.46054 1.46421 1.46850 1.46996 Alpha virt. eigenvalues -- 1.47288 1.48088 1.48685 1.49174 1.49808 Alpha virt. eigenvalues -- 1.50457 1.50972 1.51196 1.52416 1.53373 Alpha virt. eigenvalues -- 1.53592 1.54510 1.55000 1.55433 1.56043 Alpha virt. eigenvalues -- 1.56594 1.57377 1.57516 1.58025 1.58124 Alpha virt. eigenvalues -- 1.58600 1.59097 1.59441 1.60381 1.60556 Alpha virt. eigenvalues -- 1.61017 1.61429 1.61615 1.61910 1.62206 Alpha virt. eigenvalues -- 1.63083 1.63533 1.63834 1.64151 1.64422 Alpha virt. eigenvalues -- 1.65277 1.65907 1.66183 1.66469 1.67064 Alpha virt. eigenvalues -- 1.67531 1.68045 1.68615 1.69148 1.69583 Alpha virt. eigenvalues -- 1.69723 1.70395 1.70750 1.71341 1.71789 Alpha virt. eigenvalues -- 1.72249 1.72331 1.72796 1.73182 1.73296 Alpha virt. eigenvalues -- 1.73978 1.74478 1.74681 1.75439 1.75881 Alpha virt. eigenvalues -- 1.76222 1.76567 1.76934 1.77464 1.77735 Alpha virt. eigenvalues -- 1.78213 1.78714 1.78834 1.79203 1.79729 Alpha virt. eigenvalues -- 1.80218 1.81143 1.81372 1.81671 1.82109 Alpha virt. eigenvalues -- 1.83051 1.83201 1.83534 1.83756 1.84550 Alpha virt. eigenvalues -- 1.85013 1.85634 1.86101 1.86938 1.87585 Alpha virt. eigenvalues -- 1.87765 1.88340 1.88756 1.89087 1.89367 Alpha virt. eigenvalues -- 1.89721 1.89929 1.91169 1.91426 1.91684 Alpha virt. eigenvalues -- 1.92252 1.92873 1.93315 1.93526 1.93730 Alpha virt. eigenvalues -- 1.94094 1.94830 1.95190 1.95957 1.97244 Alpha virt. eigenvalues -- 1.97517 1.97790 1.98207 1.98616 1.99343 Alpha virt. eigenvalues -- 1.99638 1.99910 2.00310 2.00807 2.01485 Alpha virt. eigenvalues -- 2.02091 2.02221 2.02939 2.03002 2.03299 Alpha virt. eigenvalues -- 2.03654 2.03802 2.03991 2.04624 2.05399 Alpha virt. eigenvalues -- 2.05682 2.06007 2.08283 2.08563 2.08795 Alpha virt. eigenvalues -- 2.09325 2.09763 2.10115 2.10416 2.10997 Alpha virt. eigenvalues -- 2.11194 2.11519 2.12251 2.13984 2.14207 Alpha virt. eigenvalues -- 2.14381 2.15122 2.15583 2.16295 2.16460 Alpha virt. eigenvalues -- 2.16808 2.17210 2.17898 2.18728 2.19255 Alpha virt. eigenvalues -- 2.19581 2.19960 2.20434 2.21253 2.21598 Alpha virt. eigenvalues -- 2.21916 2.22353 2.22891 2.23527 2.24618 Alpha virt. eigenvalues -- 2.25464 2.25760 2.25930 2.26436 2.27642 Alpha virt. eigenvalues -- 2.28702 2.30170 2.30987 2.32087 2.32868 Alpha virt. eigenvalues -- 2.33673 2.34091 2.35641 2.35811 2.36484 Alpha virt. eigenvalues -- 2.37589 2.37703 2.37967 2.38414 2.39958 Alpha virt. eigenvalues -- 2.40378 2.41382 2.41745 2.42291 2.42943 Alpha virt. eigenvalues -- 2.43532 2.44124 2.44772 2.45151 2.45996 Alpha virt. eigenvalues -- 2.46026 2.47094 2.47528 2.48189 2.48790 Alpha virt. eigenvalues -- 2.49692 2.50138 2.50293 2.51182 2.51885 Alpha virt. eigenvalues -- 2.52967 2.53433 2.54283 2.54727 2.55311 Alpha virt. eigenvalues -- 2.55523 2.55682 2.56415 2.56881 2.57365 Alpha virt. eigenvalues -- 2.57880 2.58395 2.58897 2.59931 2.60595 Alpha virt. eigenvalues -- 2.61205 2.61982 2.62811 2.64011 2.64627 Alpha virt. eigenvalues -- 2.66221 2.68238 2.68662 2.69596 2.71178 Alpha virt. eigenvalues -- 2.71550 2.72171 2.72893 2.73772 2.75154 Alpha virt. eigenvalues -- 2.76297 2.77209 2.78733 2.79339 2.81072 Alpha virt. eigenvalues -- 2.81516 2.82597 2.83629 2.84111 2.84673 Alpha virt. eigenvalues -- 2.85178 2.85717 2.86744 2.86775 2.88587 Alpha virt. eigenvalues -- 2.89584 2.90214 2.91590 2.92413 2.93185 Alpha virt. eigenvalues -- 2.93782 2.94154 2.94525 2.95870 2.97095 Alpha virt. eigenvalues -- 2.98345 2.98571 2.99924 3.01093 3.01519 Alpha virt. eigenvalues -- 3.01946 3.05546 3.07086 3.08558 3.12292 Alpha virt. eigenvalues -- 3.12522 3.17490 3.65158 3.72057 3.73539 Alpha virt. eigenvalues -- 3.77095 3.77198 3.82616 3.85919 3.86285 Alpha virt. eigenvalues -- 3.88616 3.90118 3.90454 3.91909 3.94475 Alpha virt. eigenvalues -- 3.97138 3.98736 3.99840 4.04757 4.05908 Alpha virt. eigenvalues -- 4.06587 4.10886 4.13803 4.15028 4.16081 Alpha virt. eigenvalues -- 4.17542 4.18699 4.20631 4.21998 4.24022 Alpha virt. eigenvalues -- 4.24825 4.25748 4.27306 4.29947 4.33512 Alpha virt. eigenvalues -- 4.36169 4.36724 4.38502 4.39618 4.42703 Alpha virt. eigenvalues -- 4.44974 4.46494 4.48968 4.51196 4.52707 Alpha virt. eigenvalues -- 4.55288 4.60056 4.60219 4.64353 4.65805 Alpha virt. eigenvalues -- 4.69159 4.69575 4.81476 4.84642 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.315264 2 C 0.400625 3 C 0.032701 4 C 0.101091 5 C -0.219260 6 H 0.158504 7 H 0.167028 8 H 0.168374 9 H 0.202182 10 O -0.528563 11 O -0.550448 12 O -0.648827 13 H 0.439060 14 O -0.625224 15 H 0.408507 16 C 0.559802 17 O -0.436922 18 O -0.410908 19 C -0.237929 20 H 0.174577 21 H 0.196192 22 H 0.168361 23 C 0.067912 24 C 0.384030 25 C 0.040984 26 C 0.140863 27 C 0.040569 28 H 0.218633 29 H 0.151119 30 H 0.173800 31 H 0.180291 32 H 0.165962 33 O -0.543015 34 O -0.557844 35 O -0.664009 36 H 0.448310 37 O -0.620639 38 H 0.419176 39 C 0.645890 40 O -0.427008 41 O -0.518710 42 C 0.017486 43 C 0.346506 44 C 0.058731 45 C 0.097948 46 C 0.101601 47 H 0.221569 48 H 0.153123 49 H 0.178146 50 H 0.214262 51 H 0.160233 52 O -0.544872 53 O -0.505314 54 O -0.660824 55 H 0.460471 56 O -0.639616 57 H 0.416999 58 C 0.647453 59 O -0.433981 60 O -0.515548 61 C -0.244308 62 H 0.197408 63 H 0.184675 64 H 0.203692 65 C 0.058282 66 C 0.287116 67 C 0.108007 68 C 0.101670 69 C 0.067453 70 H 0.178523 71 H 0.145853 72 H 0.159010 73 H 0.156978 74 H 0.159972 75 O -0.485173 76 O -0.626393 77 H 0.416930 78 O -0.619487 79 H 0.407115 80 O -0.653672 81 H 0.423548 82 C 0.630028 83 O -0.440560 84 O -0.486288 85 C -0.230551 86 H 0.188912 87 H 0.186347 88 H 0.176092 89 C -0.244370 90 H 0.204125 91 H 0.185029 92 H 0.203624 93 K 0.645537 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315264 2 C 0.602806 3 C 0.191205 4 C 0.268119 5 C -0.050886 10 O -0.528563 11 O -0.550448 12 O -0.209767 14 O -0.216717 16 C 0.559802 17 O -0.436922 18 O -0.410908 19 C 0.301201 23 C 0.286545 24 C 0.549993 25 C 0.192103 26 C 0.314663 27 C 0.220860 33 O -0.543015 34 O -0.557844 35 O -0.215699 37 O -0.201462 39 C 0.645890 40 O -0.427008 41 O -0.518710 42 C 0.239055 43 C 0.506739 44 C 0.211854 45 C 0.276094 46 C 0.315863 52 O -0.544872 53 O -0.505314 54 O -0.200353 56 O -0.222617 58 C 0.647453 59 O -0.433981 60 O -0.515548 61 C 0.341467 65 C 0.236806 66 C 0.447089 67 C 0.253860 68 C 0.260680 69 C 0.224431 75 O -0.485173 76 O -0.209463 78 O -0.212372 80 O -0.230124 82 C 0.630028 83 O -0.440560 84 O -0.486288 85 C 0.320800 89 C 0.348408 93 K 0.645537 Electronic spatial extent (au): = 47267.5822 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8488 Y= 1.4922 Z= -5.8097 Tot= 7.7129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.2318 YY= -268.4774 ZZ= -283.1229 XY= -32.4313 XZ= 17.2354 YZ= 5.1350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 110.3789 YY= -47.8667 ZZ= -62.5122 XY= -32.4313 XZ= 17.2354 YZ= 5.1350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 172.5370 YYY= 30.4792 ZZZ= -202.9130 XYY= -54.4268 XXY= 170.9982 XXZ= -39.8080 XZZ= -55.6060 YZZ= 82.6916 YYZ= 35.5879 XYZ= 9.7986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29981.6795 YYYY= -4342.8729 ZZZZ= -7743.0816 XXXY= 111.5525 XXXZ= -1716.5633 YYYX= 1467.0181 YYYZ= -837.9457 ZZZX= -288.1466 ZZZY= -1134.5690 XXYY= -6783.1693 XXZZ= -8271.9610 YYZZ= -2036.7347 XXYZ= 746.3768 YYXZ= -533.5545 ZZXY= -11.5567 N-N= 8.799656105441D+03 E-N=-2.577168161430D+04 KE= 3.470082223227D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 12:39:39 2014, MaxMem= 1048576000 cpu: 4.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP23\FOpt\RB3LYP\6-31G(d)\C28H40K1O24(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0779.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-6.1527485154,0.834644224,1.5144481 023\C,-5.3045788815,-0.1261590883,-0.4841265558\C,-6.0174594231,0.9876 776257,-1.2596242307\C,-7.3906098965,1.2139856193,-0.6154811073\C,-7.2 643126593,1.248232393,0.8857826421\H,-6.1869296598,0.6662195855,-2.294 8416626\H,-7.7825668747,2.1769999261,-0.973440158\H,-8.0977253784,1.62 33246231,1.4688198069\H,-5.8785525959,-1.0568826989,-0.4856476217\O,-5 .0757971875,0.2963089125,0.8608189433\O,-3.9877337658,-0.3141612462,-0 .943500545\O,-5.2576869999,2.1936853488,-1.2076186937\H,-4.6359434017, 2.1882736157,-1.9560163493\O,-8.1981504555,0.1315020266,-1.0864910138\ H,-9.0154620967,0.1006824333,-0.5644146009\C,-5.9270555936,0.788408921 2,3.0062563945\O,-6.5699176687,1.6693717701,3.8010881859\O,-5.22453085 12,-0.0658433325,3.4902436974\C,-6.9233087662,3.0064695046,3.409800658 4\H,-8.0030368254,3.0763164668,3.2495413633\H,-6.6449869164,3.64941677 81,4.2473371687\H,-6.3958497924,3.3222707439,2.5066159258\C,-2.3842332 084,-0.6542054208,-2.5942724046\C,-1.4081254187,-1.3527590752,-0.48363 06728\C,-1.8821695697,-2.7351576732,-0.9461967956\C,-3.3471284496,-2.6 498108272,-1.4642006033\C,-3.6796841318,-1.2341758321,-1.9902719221\H, -1.9442854429,-1.3665625145,-3.2975325646\H,-1.8698557635,-3.393969523 4,-0.0641235591\H,-3.4083965302,-3.3419565547,-2.3160971131\H,-4.48935 87694,-1.2807155334,-2.7277827271\H,-2.0413995946,-1.036493596,0.35443 86084\O,-1.4853200666,-0.3744138399,-1.5207061715\O,-0.0910143303,-1.3 943650773,0.0315977734\O,-1.0731864172,-3.2386070289,-1.9883880974\H,- 0.173853493,-3.4056063481,-1.6260507516\O,-4.3080146968,-2.9451644704, -0.4704256824\H,-4.2712490069,-3.893529222,-0.2697824183\C,-2.66480696 76,0.667023854,-3.3049200079\O,-2.8031558892,0.4761064038,-4.609765370 9\O,-2.8004521594,1.7462714086,-2.7456472318\C,1.8131204338,-0.0290431 836,0.3926589913\C,3.763927092,-1.4047312997,0.2794880191\C,3.36282244 67,-1.5783056124,-1.2118932818\C,1.8707883081,-1.9008610091,-1.3552574 18\C,1.0063498961,-0.7957212675,-0.6743807343\H,2.4247079418,0.7317479 304,-0.1025653734\H,3.9457422494,-2.4195432324,-1.6140349961\H,1.64125 85481,-1.934819791,-2.4228066105\H,0.6446236218,-0.0897810206,-1.41545 88043\H,4.0505580904,-2.3572847116,0.7347357283\O,2.6590097393,-0.9474 191368,1.0917637571\O,4.80814886,-0.4829140594,0.3187177154\O,3.576868 4178,-0.3987489036,-1.9531165586\H,4.5305129774,-0.1799946537,-1.88651 7718\O,1.5620306619,-3.2033445835,-0.8514725646\H,1.355966868,-3.10976 04955,0.093951375\C,0.7960230189,0.7305683551,1.2600584232\O,0.5981400 081,0.5663733093,2.5586858719\O,0.0974302547,1.5481425444,0.6723574393 \C,1.2142615586,-0.4150865483,3.4290422048\H,0.5664730331,-0.438496087 6,4.3053716929\H,1.2498980619,-1.3936558567,2.9546704671\H,2.212115688 5,-0.0855377851,3.7220261503\C,7.165049951,-0.0978597269,0.3730321624\ C,6.9049298449,1.9679766858,1.5266291609\C,5.7177534334,1.4501595437,2 .3568771091\C,5.7963293091,-0.0839109001,2.5041515876\C,5.9745175262,- 0.7291489803,1.1166278441\H,8.0826389333,-0.344655136,0.9177312732\H,4 .8016692004,1.6989530408,1.811319381\H,6.6641229608,-0.3377861968,3.12 26235339\H,6.1283999408,-1.8113287178,1.2289443225\H,6.7646981826,3.02 42265452,1.2750927761\O,7.0096532946,1.3154439402,0.2716286362\O,8.052 8928205,1.7811853041,2.3295030633\H,8.7897317707,2.2798682102,1.941738 2007\O,5.6393598584,2.1245162165,3.5922241686\H,6.5224227922,2.0677427 216,3.996135624\O,4.6731207275,-0.6368013453,3.161638721\H,3.901688736 ,-0.4919626764,2.5847885199\C,7.2918834465,-0.6199812939,-1.0601588085 \O,8.3980228651,-1.3611913411,-1.1912981543\O,6.5013575898,-0.41849487 05,-1.9609817913\C,8.6301168059,-1.9294148995,-2.499160245\H,8.7129061 943,-1.13485433,-3.2437525055\H,9.5659627857,-2.4796334553,-2.41175369 55\H,7.8102307076,-2.5978935807,-2.7724898319\C,-3.1304254241,1.635401 0757,-5.4167279745\H,-3.1475265487,1.2715595357,-6.44230774\H,-4.10832 22211,2.0287405509,-5.1295176164\H,-2.3679048223,2.4053877385,-5.28650 04594\K,-2.4867823263,1.8206451591,0.079534324\\Version=ES64L-G09RevD. 01\HF=-3496.0754252\RMSD=4.209e-09\RMSF=2.512e-06\Dipole=-1.922321,0.6 383569,-2.2229971\Quadrupole=82.0640072,-35.5877181,-46.4762891,-24.11 1841,12.8141149,3.8177599\PG=C01 [X(C28H40K1O24)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Leave Link 9999 at Thu Oct 23 12:39:39 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 2 days 7 hours 59 minutes 16.7 seconds. File lengths (MBytes): RWF= 463 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 12:39:39 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 12:39:39 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_input0779-190049/Gau-78963.chk" ------------------------------------------------------ input0779.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.1527485154,0.834644224,1.5144481023 C,0,-5.3045788815,-0.1261590883,-0.4841265558 C,0,-6.0174594231,0.9876776257,-1.2596242307 C,0,-7.3906098965,1.2139856193,-0.6154811073 C,0,-7.2643126593,1.248232393,0.8857826421 H,0,-6.1869296598,0.6662195855,-2.2948416626 H,0,-7.7825668747,2.1769999261,-0.973440158 H,0,-8.0977253784,1.6233246231,1.4688198069 H,0,-5.8785525959,-1.0568826989,-0.4856476217 O,0,-5.0757971875,0.2963089125,0.8608189433 O,0,-3.9877337658,-0.3141612462,-0.943500545 O,0,-5.2576869999,2.1936853488,-1.2076186937 H,0,-4.6359434017,2.1882736157,-1.9560163493 O,0,-8.1981504555,0.1315020266,-1.0864910138 H,0,-9.0154620967,0.1006824333,-0.5644146009 C,0,-5.9270555936,0.7884089212,3.0062563945 O,0,-6.5699176687,1.6693717701,3.8010881859 O,0,-5.2245308512,-0.0658433325,3.4902436974 C,0,-6.9233087662,3.0064695046,3.4098006584 H,0,-8.0030368254,3.0763164668,3.2495413633 H,0,-6.6449869164,3.6494167781,4.2473371687 H,0,-6.3958497924,3.3222707439,2.5066159258 C,0,-2.3842332084,-0.6542054208,-2.5942724046 C,0,-1.4081254187,-1.3527590752,-0.4836306728 C,0,-1.8821695697,-2.7351576732,-0.9461967956 C,0,-3.3471284496,-2.6498108272,-1.4642006033 C,0,-3.6796841318,-1.2341758321,-1.9902719221 H,0,-1.9442854429,-1.3665625145,-3.2975325646 H,0,-1.8698557635,-3.3939695234,-0.0641235591 H,0,-3.4083965302,-3.3419565547,-2.3160971131 H,0,-4.4893587694,-1.2807155334,-2.7277827271 H,0,-2.0413995946,-1.036493596,0.3544386084 O,0,-1.4853200666,-0.3744138399,-1.5207061715 O,0,-0.0910143303,-1.3943650773,0.0315977734 O,0,-1.0731864172,-3.2386070289,-1.9883880974 H,0,-0.173853493,-3.4056063481,-1.6260507516 O,0,-4.3080146968,-2.9451644704,-0.4704256824 H,0,-4.2712490069,-3.893529222,-0.2697824183 C,0,-2.6648069676,0.667023854,-3.3049200079 O,0,-2.8031558892,0.4761064038,-4.6097653709 O,0,-2.8004521594,1.7462714086,-2.7456472318 C,0,1.8131204338,-0.0290431836,0.3926589913 C,0,3.763927092,-1.4047312997,0.2794880191 C,0,3.3628224467,-1.5783056124,-1.2118932818 C,0,1.8707883081,-1.9008610091,-1.355257418 C,0,1.0063498961,-0.7957212675,-0.6743807343 H,0,2.4247079418,0.7317479304,-0.1025653734 H,0,3.9457422494,-2.4195432324,-1.6140349961 H,0,1.6412585481,-1.934819791,-2.4228066105 H,0,0.6446236218,-0.0897810206,-1.4154588043 H,0,4.0505580904,-2.3572847116,0.7347357283 O,0,2.6590097393,-0.9474191368,1.0917637571 O,0,4.80814886,-0.4829140594,0.3187177154 O,0,3.5768684178,-0.3987489036,-1.9531165586 H,0,4.5305129774,-0.1799946537,-1.886517718 O,0,1.5620306619,-3.2033445835,-0.8514725646 H,0,1.355966868,-3.1097604955,0.093951375 C,0,0.7960230189,0.7305683551,1.2600584232 O,0,0.5981400081,0.5663733093,2.5586858719 O,0,0.0974302547,1.5481425444,0.6723574393 C,0,1.2142615586,-0.4150865483,3.4290422048 H,0,0.5664730331,-0.4384960876,4.3053716929 H,0,1.2498980619,-1.3936558567,2.9546704671 H,0,2.2121156885,-0.0855377851,3.7220261503 C,0,7.165049951,-0.0978597269,0.3730321624 C,0,6.9049298449,1.9679766858,1.5266291609 C,0,5.7177534334,1.4501595437,2.3568771091 C,0,5.7963293091,-0.0839109001,2.5041515876 C,0,5.9745175262,-0.7291489803,1.1166278441 H,0,8.0826389333,-0.344655136,0.9177312732 H,0,4.8016692004,1.6989530408,1.811319381 H,0,6.6641229608,-0.3377861968,3.1226235339 H,0,6.1283999408,-1.8113287178,1.2289443225 H,0,6.7646981826,3.0242265452,1.2750927761 O,0,7.0096532946,1.3154439402,0.2716286362 O,0,8.0528928205,1.7811853041,2.3295030633 H,0,8.7897317707,2.2798682102,1.9417382007 O,0,5.6393598584,2.1245162165,3.5922241686 H,0,6.5224227922,2.0677427216,3.996135624 O,0,4.6731207275,-0.6368013453,3.161638721 H,0,3.901688736,-0.4919626764,2.5847885199 C,0,7.2918834465,-0.6199812939,-1.0601588085 O,0,8.3980228651,-1.3611913411,-1.1912981543 O,0,6.5013575898,-0.4184948705,-1.9609817913 C,0,8.6301168059,-1.9294148995,-2.499160245 H,0,8.7129061943,-1.13485433,-3.2437525055 H,0,9.5659627857,-2.4796334553,-2.4117536955 H,0,7.8102307076,-2.5978935807,-2.7724898319 C,0,-3.1304254241,1.6354010757,-5.4167279745 H,0,-3.1475265487,1.2715595357,-6.44230774 H,0,-4.1083222211,2.0287405509,-5.1295176164 H,0,-2.3679048223,2.4053877385,-5.2865004594 K,0,-2.4867823263,1.8206451591,0.079534324 Recover connectivity data from disk. NAtoms= 93 NQM= 93 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 16 16 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 IAtWgt= 1 1 39 AtmWgt= 1.0078250 1.0078250 38.9637079 NucSpn= 1 1 3 AtZEff= -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 5.8500000 NMagM= 2.7928460 2.7928460 0.3914660 AtZNuc= 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 23 12:39:39 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) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5095 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.533 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0935 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4282 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4073 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4263 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.507 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4303 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(10,93) 3.1044 calculate D2E/DX2 analytically ! ! R16 R(11,27) 1.4273 calculate D2E/DX2 analytically ! ! R17 R(11,93) 2.803 calculate D2E/DX2 analytically ! ! R18 R(12,13) 0.973 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9703 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3495 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.2073 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4373 calculate D2E/DX2 analytically ! ! R23 R(17,93) 5.5267 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0919 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0926 calculate D2E/DX2 analytically ! ! R27 R(22,93) 4.8401 calculate D2E/DX2 analytically ! ! R28 R(23,27) 1.5425 calculate D2E/DX2 analytically ! ! R29 R(23,28) 1.0934 calculate D2E/DX2 analytically ! ! R30 R(23,33) 1.4279 calculate D2E/DX2 analytically ! ! R31 R(23,39) 1.5262 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.5329 calculate D2E/DX2 analytically ! ! R33 R(24,32) 1.097 calculate D2E/DX2 analytically ! ! R34 R(24,33) 1.4278 calculate D2E/DX2 analytically ! ! R35 R(24,34) 1.4149 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.5562 calculate D2E/DX2 analytically ! ! R37 R(25,29) 1.101 calculate D2E/DX2 analytically ! ! R38 R(25,35) 1.4121 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.5464 calculate D2E/DX2 analytically ! ! R40 R(26,30) 1.0993 calculate D2E/DX2 analytically ! ! R41 R(26,37) 1.4136 calculate D2E/DX2 analytically ! ! R42 R(27,31) 1.0962 calculate D2E/DX2 analytically ! ! R43 R(33,93) 2.8952 calculate D2E/DX2 analytically ! ! R44 R(34,46) 1.4356 calculate D2E/DX2 analytically ! ! R45 R(35,36) 0.9839 calculate D2E/DX2 analytically ! ! R46 R(37,38) 0.9701 calculate D2E/DX2 analytically ! ! R47 R(39,40) 1.326 calculate D2E/DX2 analytically ! ! R48 R(39,41) 1.2231 calculate D2E/DX2 analytically ! ! R49 R(40,89) 1.4499 calculate D2E/DX2 analytically ! ! R50 R(42,46) 1.5418 calculate D2E/DX2 analytically ! ! R51 R(42,47) 1.0946 calculate D2E/DX2 analytically ! ! R52 R(42,52) 1.431 calculate D2E/DX2 analytically ! ! R53 R(42,58) 1.5375 calculate D2E/DX2 analytically ! ! R54 R(43,44) 1.5541 calculate D2E/DX2 analytically ! ! R55 R(43,51) 1.094 calculate D2E/DX2 analytically ! ! R56 R(43,52) 1.4456 calculate D2E/DX2 analytically ! ! R57 R(43,53) 1.3934 calculate D2E/DX2 analytically ! ! R58 R(44,45) 1.5332 calculate D2E/DX2 analytically ! ! R59 R(44,48) 1.0996 calculate D2E/DX2 analytically ! ! R60 R(44,54) 1.4095 calculate D2E/DX2 analytically ! ! R61 R(45,46) 1.5595 calculate D2E/DX2 analytically ! ! R62 R(45,49) 1.0925 calculate D2E/DX2 analytically ! ! R63 R(45,56) 1.4302 calculate D2E/DX2 analytically ! ! R64 R(46,50) 1.0855 calculate D2E/DX2 analytically ! ! R65 R(53,69) 1.4345 calculate D2E/DX2 analytically ! ! R66 R(54,55) 0.9807 calculate D2E/DX2 analytically ! ! R67 R(56,57) 0.9721 calculate D2E/DX2 analytically ! ! R68 R(58,59) 1.3238 calculate D2E/DX2 analytically ! ! R69 R(58,60) 1.2255 calculate D2E/DX2 analytically ! ! R70 R(59,61) 1.4493 calculate D2E/DX2 analytically ! ! R71 R(61,62) 1.09 calculate D2E/DX2 analytically ! ! R72 R(61,63) 1.0881 calculate D2E/DX2 analytically ! ! R73 R(61,64) 1.0909 calculate D2E/DX2 analytically ! ! R74 R(65,69) 1.5391 calculate D2E/DX2 analytically ! ! R75 R(65,70) 1.0953 calculate D2E/DX2 analytically ! ! R76 R(65,75) 1.4254 calculate D2E/DX2 analytically ! ! R77 R(65,82) 1.5306 calculate D2E/DX2 analytically ! ! R78 R(66,67) 1.5385 calculate D2E/DX2 analytically ! ! R79 R(66,74) 1.0948 calculate D2E/DX2 analytically ! ! R80 R(66,75) 1.4184 calculate D2E/DX2 analytically ! ! R81 R(66,76) 1.4133 calculate D2E/DX2 analytically ! ! R82 R(67,68) 1.5431 calculate D2E/DX2 analytically ! ! R83 R(67,71) 1.0949 calculate D2E/DX2 analytically ! ! R84 R(67,78) 1.4096 calculate D2E/DX2 analytically ! ! R85 R(68,69) 1.5406 calculate D2E/DX2 analytically ! ! R86 R(68,72) 1.0955 calculate D2E/DX2 analytically ! ! R87 R(68,80) 1.4141 calculate D2E/DX2 analytically ! ! R88 R(69,73) 1.0988 calculate D2E/DX2 analytically ! ! R89 R(76,77) 0.9706 calculate D2E/DX2 analytically ! ! R90 R(78,79) 0.9727 calculate D2E/DX2 analytically ! ! R91 R(80,81) 0.9741 calculate D2E/DX2 analytically ! ! R92 R(82,83) 1.338 calculate D2E/DX2 analytically ! ! R93 R(82,84) 1.2153 calculate D2E/DX2 analytically ! ! R94 R(83,85) 1.4447 calculate D2E/DX2 analytically ! ! R95 R(85,86) 1.0921 calculate D2E/DX2 analytically ! ! R96 R(85,87) 1.0891 calculate D2E/DX2 analytically ! ! R97 R(85,88) 1.0926 calculate D2E/DX2 analytically ! ! R98 R(89,90) 1.0883 calculate D2E/DX2 analytically ! ! R99 R(89,91) 1.0925 calculate D2E/DX2 analytically ! ! R100 R(89,92) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 123.2701 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 126.5912 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 109.9955 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.9391 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.6299 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 111.5346 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 109.7049 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.1487 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 101.3629 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.1268 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 109.6487 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.376 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.5333 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 109.6868 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.3719 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.2896 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.1603 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 104.8057 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.5283 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 113.1154 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.754 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.9358 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.4288 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 118.6347 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 116.0791 calculate D2E/DX2 analytically ! ! A26 A(1,10,93) 125.6429 calculate D2E/DX2 analytically ! ! A27 A(2,10,93) 92.3982 calculate D2E/DX2 analytically ! ! A28 A(2,11,27) 121.8356 calculate D2E/DX2 analytically ! ! A29 A(2,11,93) 106.2711 calculate D2E/DX2 analytically ! ! A30 A(27,11,93) 130.0193 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 107.9169 calculate D2E/DX2 analytically ! ! A32 A(4,14,15) 108.8095 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 119.3975 calculate D2E/DX2 analytically ! ! A34 A(1,16,18) 120.3227 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 120.1989 calculate D2E/DX2 analytically ! ! A36 A(16,17,19) 124.3387 calculate D2E/DX2 analytically ! ! A37 A(16,17,93) 43.0564 calculate D2E/DX2 analytically ! ! A38 A(19,17,93) 88.4453 calculate D2E/DX2 analytically ! ! A39 A(17,19,20) 109.9991 calculate D2E/DX2 analytically ! ! A40 A(17,19,21) 106.0386 calculate D2E/DX2 analytically ! ! A41 A(17,19,22) 112.0396 calculate D2E/DX2 analytically ! ! A42 A(20,19,21) 109.0501 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 109.6935 calculate D2E/DX2 analytically ! ! A44 A(21,19,22) 109.9271 calculate D2E/DX2 analytically ! ! A45 A(19,22,93) 135.6244 calculate D2E/DX2 analytically ! ! A46 A(27,23,28) 110.1697 calculate D2E/DX2 analytically ! ! A47 A(27,23,33) 107.9373 calculate D2E/DX2 analytically ! ! A48 A(27,23,39) 110.6966 calculate D2E/DX2 analytically ! ! A49 A(28,23,33) 110.9731 calculate D2E/DX2 analytically ! ! A50 A(28,23,39) 109.784 calculate D2E/DX2 analytically ! ! A51 A(33,23,39) 107.2285 calculate D2E/DX2 analytically ! ! A52 A(25,24,32) 108.1804 calculate D2E/DX2 analytically ! ! A53 A(25,24,33) 112.4601 calculate D2E/DX2 analytically ! ! A54 A(25,24,34) 111.7922 calculate D2E/DX2 analytically ! ! A55 A(32,24,33) 109.0347 calculate D2E/DX2 analytically ! ! A56 A(32,24,34) 105.5251 calculate D2E/DX2 analytically ! ! A57 A(33,24,34) 109.5706 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 110.0055 calculate D2E/DX2 analytically ! ! A59 A(24,25,29) 107.1223 calculate D2E/DX2 analytically ! ! A60 A(24,25,35) 111.5349 calculate D2E/DX2 analytically ! ! A61 A(26,25,29) 108.0604 calculate D2E/DX2 analytically ! ! A62 A(26,25,35) 108.2514 calculate D2E/DX2 analytically ! ! A63 A(29,25,35) 111.8103 calculate D2E/DX2 analytically ! ! A64 A(25,26,27) 111.4622 calculate D2E/DX2 analytically ! ! A65 A(25,26,30) 106.0144 calculate D2E/DX2 analytically ! ! A66 A(25,26,37) 113.2312 calculate D2E/DX2 analytically ! ! A67 A(27,26,30) 107.503 calculate D2E/DX2 analytically ! ! A68 A(27,26,37) 106.5144 calculate D2E/DX2 analytically ! ! A69 A(30,26,37) 112.0464 calculate D2E/DX2 analytically ! ! A70 A(11,27,23) 103.0664 calculate D2E/DX2 analytically ! ! A71 A(11,27,26) 112.7685 calculate D2E/DX2 analytically ! ! A72 A(11,27,31) 111.185 calculate D2E/DX2 analytically ! ! A73 A(23,27,26) 107.2652 calculate D2E/DX2 analytically ! ! A74 A(23,27,31) 111.8904 calculate D2E/DX2 analytically ! ! A75 A(26,27,31) 110.417 calculate D2E/DX2 analytically ! ! A76 A(23,33,24) 116.4792 calculate D2E/DX2 analytically ! ! A77 A(23,33,93) 110.2656 calculate D2E/DX2 analytically ! ! A78 A(24,33,93) 97.8594 calculate D2E/DX2 analytically ! ! A79 A(24,34,46) 121.3469 calculate D2E/DX2 analytically ! ! A80 A(25,35,36) 108.2027 calculate D2E/DX2 analytically ! ! A81 A(26,37,38) 108.9003 calculate D2E/DX2 analytically ! ! A82 A(23,39,40) 110.655 calculate D2E/DX2 analytically ! ! A83 A(23,39,41) 124.8441 calculate D2E/DX2 analytically ! ! A84 A(40,39,41) 124.4336 calculate D2E/DX2 analytically ! ! A85 A(39,40,89) 117.1368 calculate D2E/DX2 analytically ! ! A86 A(46,42,47) 108.9578 calculate D2E/DX2 analytically ! ! A87 A(46,42,52) 109.165 calculate D2E/DX2 analytically ! ! A88 A(46,42,58) 106.8555 calculate D2E/DX2 analytically ! ! A89 A(47,42,52) 109.6835 calculate D2E/DX2 analytically ! ! A90 A(47,42,58) 106.3483 calculate D2E/DX2 analytically ! ! A91 A(52,42,58) 115.6266 calculate D2E/DX2 analytically ! ! A92 A(44,43,51) 111.6985 calculate D2E/DX2 analytically ! ! A93 A(44,43,52) 112.1653 calculate D2E/DX2 analytically ! ! A94 A(44,43,53) 107.1164 calculate D2E/DX2 analytically ! ! A95 A(51,43,52) 103.998 calculate D2E/DX2 analytically ! ! A96 A(51,43,53) 111.59 calculate D2E/DX2 analytically ! ! A97 A(52,43,53) 110.3455 calculate D2E/DX2 analytically ! ! A98 A(43,44,45) 111.37 calculate D2E/DX2 analytically ! ! A99 A(43,44,48) 107.4319 calculate D2E/DX2 analytically ! ! A100 A(43,44,54) 111.8392 calculate D2E/DX2 analytically ! ! A101 A(45,44,48) 108.7068 calculate D2E/DX2 analytically ! ! A102 A(45,44,54) 105.9425 calculate D2E/DX2 analytically ! ! A103 A(48,44,54) 111.5557 calculate D2E/DX2 analytically ! ! A104 A(44,45,46) 110.4565 calculate D2E/DX2 analytically ! ! A105 A(44,45,49) 107.5999 calculate D2E/DX2 analytically ! ! A106 A(44,45,56) 111.6372 calculate D2E/DX2 analytically ! ! A107 A(46,45,49) 109.4022 calculate D2E/DX2 analytically ! ! A108 A(46,45,56) 111.8322 calculate D2E/DX2 analytically ! ! A109 A(49,45,56) 105.6962 calculate D2E/DX2 analytically ! ! A110 A(34,46,42) 105.4854 calculate D2E/DX2 analytically ! ! A111 A(34,46,45) 110.0532 calculate D2E/DX2 analytically ! ! A112 A(34,46,50) 110.6209 calculate D2E/DX2 analytically ! ! A113 A(42,46,45) 111.3754 calculate D2E/DX2 analytically ! ! A114 A(42,46,50) 108.8716 calculate D2E/DX2 analytically ! ! A115 A(45,46,50) 110.3334 calculate D2E/DX2 analytically ! ! A116 A(42,52,43) 112.354 calculate D2E/DX2 analytically ! ! A117 A(43,53,69) 120.7588 calculate D2E/DX2 analytically ! ! A118 A(44,54,55) 107.3761 calculate D2E/DX2 analytically ! ! A119 A(45,56,57) 107.4967 calculate D2E/DX2 analytically ! ! A120 A(42,58,59) 126.2299 calculate D2E/DX2 analytically ! ! A121 A(42,58,60) 115.8589 calculate D2E/DX2 analytically ! ! A122 A(59,58,60) 117.9021 calculate D2E/DX2 analytically ! ! A123 A(58,59,61) 127.5575 calculate D2E/DX2 analytically ! ! A124 A(59,61,62) 104.1648 calculate D2E/DX2 analytically ! ! A125 A(59,61,63) 111.1712 calculate D2E/DX2 analytically ! ! A126 A(59,61,64) 110.2162 calculate D2E/DX2 analytically ! ! A127 A(62,61,63) 110.5275 calculate D2E/DX2 analytically ! ! A128 A(62,61,64) 109.5214 calculate D2E/DX2 analytically ! ! A129 A(63,61,64) 111.0268 calculate D2E/DX2 analytically ! ! A130 A(69,65,70) 108.3819 calculate D2E/DX2 analytically ! ! A131 A(69,65,75) 110.8989 calculate D2E/DX2 analytically ! ! A132 A(69,65,82) 112.1214 calculate D2E/DX2 analytically ! ! A133 A(70,65,75) 110.4951 calculate D2E/DX2 analytically ! ! A134 A(70,65,82) 108.6259 calculate D2E/DX2 analytically ! ! A135 A(75,65,82) 106.2985 calculate D2E/DX2 analytically ! ! A136 A(67,66,74) 110.4799 calculate D2E/DX2 analytically ! ! A137 A(67,66,75) 112.3108 calculate D2E/DX2 analytically ! ! A138 A(67,66,76) 106.0062 calculate D2E/DX2 analytically ! ! A139 A(74,66,75) 104.4788 calculate D2E/DX2 analytically ! ! A140 A(74,66,76) 111.2281 calculate D2E/DX2 analytically ! ! A141 A(75,66,76) 112.4504 calculate D2E/DX2 analytically ! ! A142 A(66,67,68) 110.2929 calculate D2E/DX2 analytically ! ! A143 A(66,67,71) 107.4738 calculate D2E/DX2 analytically ! ! A144 A(66,67,78) 110.7839 calculate D2E/DX2 analytically ! ! A145 A(68,67,71) 108.425 calculate D2E/DX2 analytically ! ! A146 A(68,67,78) 113.2526 calculate D2E/DX2 analytically ! ! A147 A(71,67,78) 106.3464 calculate D2E/DX2 analytically ! ! A148 A(67,68,69) 109.6521 calculate D2E/DX2 analytically ! ! A149 A(67,68,72) 108.9422 calculate D2E/DX2 analytically ! ! A150 A(67,68,80) 113.1182 calculate D2E/DX2 analytically ! ! A151 A(69,68,72) 108.6511 calculate D2E/DX2 analytically ! ! A152 A(69,68,80) 110.2971 calculate D2E/DX2 analytically ! ! A153 A(72,68,80) 106.0283 calculate D2E/DX2 analytically ! ! A154 A(53,69,65) 106.8463 calculate D2E/DX2 analytically ! ! A155 A(53,69,68) 109.5752 calculate D2E/DX2 analytically ! ! A156 A(53,69,73) 109.8635 calculate D2E/DX2 analytically ! ! A157 A(65,69,68) 110.66 calculate D2E/DX2 analytically ! ! A158 A(65,69,73) 110.1826 calculate D2E/DX2 analytically ! ! A159 A(68,69,73) 109.6716 calculate D2E/DX2 analytically ! ! A160 A(65,75,66) 113.6561 calculate D2E/DX2 analytically ! ! A161 A(66,76,77) 108.7714 calculate D2E/DX2 analytically ! ! A162 A(67,78,79) 106.5887 calculate D2E/DX2 analytically ! ! A163 A(68,80,81) 107.1919 calculate D2E/DX2 analytically ! ! A164 A(65,82,83) 110.4421 calculate D2E/DX2 analytically ! ! A165 A(65,82,84) 125.7037 calculate D2E/DX2 analytically ! ! A166 A(83,82,84) 123.8457 calculate D2E/DX2 analytically ! ! A167 A(82,83,85) 116.0675 calculate D2E/DX2 analytically ! ! A168 A(83,85,86) 110.0747 calculate D2E/DX2 analytically ! ! A169 A(83,85,87) 105.3126 calculate D2E/DX2 analytically ! ! A170 A(83,85,88) 110.2763 calculate D2E/DX2 analytically ! ! A171 A(86,85,87) 110.9251 calculate D2E/DX2 analytically ! ! A172 A(86,85,88) 109.3579 calculate D2E/DX2 analytically ! ! A173 A(87,85,88) 110.8411 calculate D2E/DX2 analytically ! ! A174 A(40,89,90) 105.1122 calculate D2E/DX2 analytically ! ! A175 A(40,89,91) 110.0966 calculate D2E/DX2 analytically ! ! A176 A(40,89,92) 109.8748 calculate D2E/DX2 analytically ! ! A177 A(90,89,91) 110.7347 calculate D2E/DX2 analytically ! ! A178 A(90,89,92) 111.0545 calculate D2E/DX2 analytically ! ! A179 A(91,89,92) 109.8763 calculate D2E/DX2 analytically ! ! A180 A(10,93,11) 43.2218 calculate D2E/DX2 analytically ! ! A181 A(10,93,17) 36.9593 calculate D2E/DX2 analytically ! ! A182 A(10,93,22) 49.6517 calculate D2E/DX2 analytically ! ! A183 A(10,93,33) 93.1702 calculate D2E/DX2 analytically ! ! A184 A(11,93,17) 80.172 calculate D2E/DX2 analytically ! ! A185 A(11,93,22) 89.2455 calculate D2E/DX2 analytically ! ! A186 A(11,93,33) 53.5624 calculate D2E/DX2 analytically ! ! A187 A(17,93,22) 22.2018 calculate D2E/DX2 analytically ! ! A188 A(17,93,33) 127.3726 calculate D2E/DX2 analytically ! ! A189 A(22,93,33) 142.3506 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -3.0525 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) 177.2335 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) -178.2591 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) 2.0269 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -15.4824 calculate D2E/DX2 analytically ! ! D6 D(5,1,10,93) 98.6149 calculate D2E/DX2 analytically ! ! D7 D(16,1,10,2) 160.4234 calculate D2E/DX2 analytically ! ! D8 D(16,1,10,93) -85.4793 calculate D2E/DX2 analytically ! ! D9 D(5,1,16,17) -28.905 calculate D2E/DX2 analytically ! ! D10 D(5,1,16,18) 147.8329 calculate D2E/DX2 analytically ! ! D11 D(10,1,16,17) 155.3587 calculate D2E/DX2 analytically ! ! D12 D(10,1,16,18) -27.9034 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 58.5415 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,6) -58.4254 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,12) 178.5231 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -63.4365 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,6) 179.5966 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,12) 56.5451 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) -174.8824 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,6) 68.1507 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,12) -54.9008 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,1) 48.7875 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,93) -83.2682 calculate D2E/DX2 analytically ! ! D24 D(9,2,10,1) -74.5171 calculate D2E/DX2 analytically ! ! D25 D(9,2,10,93) 153.4272 calculate D2E/DX2 analytically ! ! D26 D(11,2,10,1) 166.7686 calculate D2E/DX2 analytically ! ! D27 D(11,2,10,93) 34.7129 calculate D2E/DX2 analytically ! ! D28 D(3,2,11,27) -90.2959 calculate D2E/DX2 analytically ! ! D29 D(3,2,11,93) 75.5667 calculate D2E/DX2 analytically ! ! D30 D(9,2,11,27) 36.1656 calculate D2E/DX2 analytically ! ! D31 D(9,2,11,93) -157.9718 calculate D2E/DX2 analytically ! ! D32 D(10,2,11,27) 153.1094 calculate D2E/DX2 analytically ! ! D33 D(10,2,11,93) -41.0279 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 44.6376 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,7) 164.3955 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) -77.4116 calculate D2E/DX2 analytically ! ! D37 D(6,3,4,5) 162.9631 calculate D2E/DX2 analytically ! ! D38 D(6,3,4,7) -77.279 calculate D2E/DX2 analytically ! ! D39 D(6,3,4,14) 40.9138 calculate D2E/DX2 analytically ! ! D40 D(12,3,4,5) -75.7758 calculate D2E/DX2 analytically ! ! D41 D(12,3,4,7) 43.9821 calculate D2E/DX2 analytically ! ! D42 D(12,3,4,14) 162.175 calculate D2E/DX2 analytically ! ! D43 D(2,3,12,13) 88.7662 calculate D2E/DX2 analytically ! ! D44 D(4,3,12,13) -152.1963 calculate D2E/DX2 analytically ! ! D45 D(6,3,12,13) -33.2752 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) -13.6008 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,8) 166.1154 calculate D2E/DX2 analytically ! ! D48 D(7,4,5,1) -132.5282 calculate D2E/DX2 analytically ! ! D49 D(7,4,5,8) 47.188 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,1) 103.4023 calculate D2E/DX2 analytically ! ! D51 D(14,4,5,8) -76.8815 calculate D2E/DX2 analytically ! ! D52 D(3,4,14,15) 167.4077 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,15) 47.2218 calculate D2E/DX2 analytically ! ! D54 D(7,4,14,15) -76.1744 calculate D2E/DX2 analytically ! ! D55 D(1,10,93,11) -149.0131 calculate D2E/DX2 analytically ! ! D56 D(1,10,93,17) 29.4093 calculate D2E/DX2 analytically ! ! D57 D(1,10,93,22) 2.4751 calculate D2E/DX2 analytically ! ! D58 D(1,10,93,33) -170.955 calculate D2E/DX2 analytically ! ! D59 D(2,10,93,11) -24.1612 calculate D2E/DX2 analytically ! ! D60 D(2,10,93,17) 154.2612 calculate D2E/DX2 analytically ! ! D61 D(2,10,93,22) 127.3269 calculate D2E/DX2 analytically ! ! D62 D(2,10,93,33) -46.1032 calculate D2E/DX2 analytically ! ! D63 D(2,11,27,23) 154.0593 calculate D2E/DX2 analytically ! ! D64 D(2,11,27,26) -90.6099 calculate D2E/DX2 analytically ! ! D65 D(2,11,27,31) 34.0305 calculate D2E/DX2 analytically ! ! D66 D(93,11,27,23) -8.1128 calculate D2E/DX2 analytically ! ! D67 D(93,11,27,26) 107.218 calculate D2E/DX2 analytically ! ! D68 D(93,11,27,31) -128.1416 calculate D2E/DX2 analytically ! ! D69 D(2,11,93,10) 25.6159 calculate D2E/DX2 analytically ! ! D70 D(2,11,93,17) 24.6533 calculate D2E/DX2 analytically ! ! D71 D(2,11,93,22) 4.2807 calculate D2E/DX2 analytically ! ! D72 D(2,11,93,33) 177.9861 calculate D2E/DX2 analytically ! ! D73 D(27,11,93,10) -170.1051 calculate D2E/DX2 analytically ! ! D74 D(27,11,93,17) -171.0677 calculate D2E/DX2 analytically ! ! D75 D(27,11,93,22) 168.5597 calculate D2E/DX2 analytically ! ! D76 D(27,11,93,33) -17.735 calculate D2E/DX2 analytically ! ! D77 D(1,16,17,19) -31.8322 calculate D2E/DX2 analytically ! ! D78 D(1,16,17,93) -70.6386 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,19) 151.4258 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,93) 112.6193 calculate D2E/DX2 analytically ! ! D81 D(16,17,19,20) 107.4532 calculate D2E/DX2 analytically ! ! D82 D(16,17,19,21) -134.7696 calculate D2E/DX2 analytically ! ! D83 D(16,17,19,22) -14.8381 calculate D2E/DX2 analytically ! ! D84 D(93,17,19,20) 132.7946 calculate D2E/DX2 analytically ! ! D85 D(93,17,19,21) -109.4282 calculate D2E/DX2 analytically ! ! D86 D(93,17,19,22) 10.5033 calculate D2E/DX2 analytically ! ! D87 D(16,17,93,10) 29.0371 calculate D2E/DX2 analytically ! ! D88 D(16,17,93,11) 30.1335 calculate D2E/DX2 analytically ! ! D89 D(16,17,93,22) 143.0312 calculate D2E/DX2 analytically ! ! D90 D(16,17,93,33) 3.1109 calculate D2E/DX2 analytically ! ! D91 D(19,17,93,10) -119.7874 calculate D2E/DX2 analytically ! ! D92 D(19,17,93,11) -118.691 calculate D2E/DX2 analytically ! ! D93 D(19,17,93,22) -5.7933 calculate D2E/DX2 analytically ! ! D94 D(19,17,93,33) -145.7137 calculate D2E/DX2 analytically ! ! D95 D(17,19,22,93) -17.309 calculate D2E/DX2 analytically ! ! D96 D(20,19,22,93) -139.7743 calculate D2E/DX2 analytically ! ! D97 D(21,19,22,93) 100.3244 calculate D2E/DX2 analytically ! ! D98 D(19,22,93,10) 57.0569 calculate D2E/DX2 analytically ! ! D99 D(19,22,93,11) 76.139 calculate D2E/DX2 analytically ! ! D100 D(19,22,93,17) 10.9413 calculate D2E/DX2 analytically ! ! D101 D(19,22,93,33) 67.8361 calculate D2E/DX2 analytically ! ! D102 D(28,23,27,11) 170.0272 calculate D2E/DX2 analytically ! ! D103 D(28,23,27,26) 50.8064 calculate D2E/DX2 analytically ! ! D104 D(28,23,27,31) -70.4304 calculate D2E/DX2 analytically ! ! D105 D(33,23,27,11) 48.7149 calculate D2E/DX2 analytically ! ! D106 D(33,23,27,26) -70.5058 calculate D2E/DX2 analytically ! ! D107 D(33,23,27,31) 168.2573 calculate D2E/DX2 analytically ! ! D108 D(39,23,27,11) -68.3558 calculate D2E/DX2 analytically ! ! D109 D(39,23,27,26) 172.4235 calculate D2E/DX2 analytically ! ! D110 D(39,23,27,31) 51.1867 calculate D2E/DX2 analytically ! ! D111 D(27,23,33,24) 41.8894 calculate D2E/DX2 analytically ! ! D112 D(27,23,33,93) -68.4007 calculate D2E/DX2 analytically ! ! D113 D(28,23,33,24) -78.9223 calculate D2E/DX2 analytically ! ! D114 D(28,23,33,93) 170.7876 calculate D2E/DX2 analytically ! ! D115 D(39,23,33,24) 161.1844 calculate D2E/DX2 analytically ! ! D116 D(39,23,33,93) 50.8943 calculate D2E/DX2 analytically ! ! D117 D(27,23,39,40) -97.8069 calculate D2E/DX2 analytically ! ! D118 D(27,23,39,41) 79.3153 calculate D2E/DX2 analytically ! ! D119 D(28,23,39,40) 24.0369 calculate D2E/DX2 analytically ! ! D120 D(28,23,39,41) -158.8409 calculate D2E/DX2 analytically ! ! D121 D(33,23,39,40) 144.687 calculate D2E/DX2 analytically ! ! D122 D(33,23,39,41) -38.1908 calculate D2E/DX2 analytically ! ! D123 D(32,24,25,26) 62.5389 calculate D2E/DX2 analytically ! ! D124 D(32,24,25,29) -54.6799 calculate D2E/DX2 analytically ! ! D125 D(32,24,25,35) -177.3299 calculate D2E/DX2 analytically ! ! D126 D(33,24,25,26) -57.9396 calculate D2E/DX2 analytically ! ! D127 D(33,24,25,29) -175.1583 calculate D2E/DX2 analytically ! ! D128 D(33,24,25,35) 62.1916 calculate D2E/DX2 analytically ! ! D129 D(34,24,25,26) 178.3056 calculate D2E/DX2 analytically ! ! D130 D(34,24,25,29) 61.0869 calculate D2E/DX2 analytically ! ! D131 D(34,24,25,35) -61.5632 calculate D2E/DX2 analytically ! ! D132 D(25,24,33,23) 21.692 calculate D2E/DX2 analytically ! ! D133 D(25,24,33,93) 139.0402 calculate D2E/DX2 analytically ! ! D134 D(32,24,33,23) -98.2929 calculate D2E/DX2 analytically ! ! D135 D(32,24,33,93) 19.0553 calculate D2E/DX2 analytically ! ! D136 D(34,24,33,23) 146.6732 calculate D2E/DX2 analytically ! ! D137 D(34,24,33,93) -95.9786 calculate D2E/DX2 analytically ! ! D138 D(25,24,34,46) 109.9772 calculate D2E/DX2 analytically ! ! D139 D(32,24,34,46) -132.6477 calculate D2E/DX2 analytically ! ! D140 D(33,24,34,46) -15.3894 calculate D2E/DX2 analytically ! ! D141 D(24,25,26,27) 26.6523 calculate D2E/DX2 analytically ! ! D142 D(24,25,26,30) 143.3353 calculate D2E/DX2 analytically ! ! D143 D(24,25,26,37) -93.4233 calculate D2E/DX2 analytically ! ! D144 D(29,25,26,27) 143.2854 calculate D2E/DX2 analytically ! ! D145 D(29,25,26,30) -100.0316 calculate D2E/DX2 analytically ! ! D146 D(29,25,26,37) 23.2098 calculate D2E/DX2 analytically ! ! D147 D(35,25,26,27) -95.4477 calculate D2E/DX2 analytically ! ! D148 D(35,25,26,30) 21.2353 calculate D2E/DX2 analytically ! ! D149 D(35,25,26,37) 144.4768 calculate D2E/DX2 analytically ! ! D150 D(24,25,35,36) 66.284 calculate D2E/DX2 analytically ! ! D151 D(26,25,35,36) -172.5579 calculate D2E/DX2 analytically ! ! D152 D(29,25,35,36) -53.6383 calculate D2E/DX2 analytically ! ! D153 D(25,26,27,11) -80.123 calculate D2E/DX2 analytically ! ! D154 D(25,26,27,23) 32.6575 calculate D2E/DX2 analytically ! ! D155 D(25,26,27,31) 154.8175 calculate D2E/DX2 analytically ! ! D156 D(30,26,27,11) 164.1039 calculate D2E/DX2 analytically ! ! D157 D(30,26,27,23) -83.1155 calculate D2E/DX2 analytically ! ! D158 D(30,26,27,31) 39.0445 calculate D2E/DX2 analytically ! ! D159 D(37,26,27,11) 43.8381 calculate D2E/DX2 analytically ! ! D160 D(37,26,27,23) 156.6186 calculate D2E/DX2 analytically ! ! D161 D(37,26,27,31) -81.2213 calculate D2E/DX2 analytically ! ! D162 D(25,26,37,38) -70.7996 calculate D2E/DX2 analytically ! ! D163 D(27,26,37,38) 166.3417 calculate D2E/DX2 analytically ! ! D164 D(30,26,37,38) 49.0506 calculate D2E/DX2 analytically ! ! D165 D(23,33,93,10) 61.2041 calculate D2E/DX2 analytically ! ! D166 D(23,33,93,11) 42.6572 calculate D2E/DX2 analytically ! ! D167 D(23,33,93,17) 76.4686 calculate D2E/DX2 analytically ! ! D168 D(23,33,93,22) 52.9968 calculate D2E/DX2 analytically ! ! D169 D(24,33,93,10) -60.8535 calculate D2E/DX2 analytically ! ! D170 D(24,33,93,11) -79.4003 calculate D2E/DX2 analytically ! ! D171 D(24,33,93,17) -45.5889 calculate D2E/DX2 analytically ! ! D172 D(24,33,93,22) -69.0608 calculate D2E/DX2 analytically ! ! D173 D(24,34,46,42) 135.3563 calculate D2E/DX2 analytically ! ! D174 D(24,34,46,45) -104.3957 calculate D2E/DX2 analytically ! ! D175 D(24,34,46,50) 17.7846 calculate D2E/DX2 analytically ! ! D176 D(23,39,40,89) 177.4799 calculate D2E/DX2 analytically ! ! D177 D(41,39,40,89) 0.3434 calculate D2E/DX2 analytically ! ! D178 D(39,40,89,90) 177.2799 calculate D2E/DX2 analytically ! ! D179 D(39,40,89,91) -63.4252 calculate D2E/DX2 analytically ! ! D180 D(39,40,89,92) 57.7211 calculate D2E/DX2 analytically ! ! D181 D(47,42,46,34) -159.3173 calculate D2E/DX2 analytically ! ! D182 D(47,42,46,45) 81.3074 calculate D2E/DX2 analytically ! ! D183 D(47,42,46,50) -40.5724 calculate D2E/DX2 analytically ! ! D184 D(52,42,46,34) 80.919 calculate D2E/DX2 analytically ! ! D185 D(52,42,46,45) -38.4563 calculate D2E/DX2 analytically ! ! D186 D(52,42,46,50) -160.3361 calculate D2E/DX2 analytically ! ! D187 D(58,42,46,34) -44.7946 calculate D2E/DX2 analytically ! ! D188 D(58,42,46,45) -164.17 calculate D2E/DX2 analytically ! ! D189 D(58,42,46,50) 73.9503 calculate D2E/DX2 analytically ! ! D190 D(46,42,52,43) 71.9219 calculate D2E/DX2 analytically ! ! D191 D(47,42,52,43) -47.3927 calculate D2E/DX2 analytically ! ! D192 D(58,42,52,43) -167.6019 calculate D2E/DX2 analytically ! ! D193 D(46,42,58,59) 118.4369 calculate D2E/DX2 analytically ! ! D194 D(46,42,58,60) -60.4376 calculate D2E/DX2 analytically ! ! D195 D(47,42,58,59) -125.2912 calculate D2E/DX2 analytically ! ! D196 D(47,42,58,60) 55.8343 calculate D2E/DX2 analytically ! ! D197 D(52,42,58,59) -3.2842 calculate D2E/DX2 analytically ! ! D198 D(52,42,58,60) 177.8414 calculate D2E/DX2 analytically ! ! D199 D(51,43,44,45) 88.4091 calculate D2E/DX2 analytically ! ! D200 D(51,43,44,48) -30.5278 calculate D2E/DX2 analytically ! ! D201 D(51,43,44,54) -153.2594 calculate D2E/DX2 analytically ! ! D202 D(52,43,44,45) -27.9 calculate D2E/DX2 analytically ! ! D203 D(52,43,44,48) -146.837 calculate D2E/DX2 analytically ! ! D204 D(52,43,44,54) 90.4315 calculate D2E/DX2 analytically ! ! D205 D(53,43,44,45) -149.1169 calculate D2E/DX2 analytically ! ! D206 D(53,43,44,48) 91.9461 calculate D2E/DX2 analytically ! ! D207 D(53,43,44,54) -30.7854 calculate D2E/DX2 analytically ! ! D208 D(44,43,52,42) -35.9675 calculate D2E/DX2 analytically ! ! D209 D(51,43,52,42) -156.8314 calculate D2E/DX2 analytically ! ! D210 D(53,43,52,42) 83.3738 calculate D2E/DX2 analytically ! ! D211 D(44,43,53,69) -134.3362 calculate D2E/DX2 analytically ! ! D212 D(51,43,53,69) -11.7946 calculate D2E/DX2 analytically ! ! D213 D(52,43,53,69) 103.3047 calculate D2E/DX2 analytically ! ! D214 D(43,44,45,46) 56.4346 calculate D2E/DX2 analytically ! ! D215 D(43,44,45,49) 175.7946 calculate D2E/DX2 analytically ! ! D216 D(43,44,45,56) -68.6635 calculate D2E/DX2 analytically ! ! D217 D(48,44,45,46) 174.6072 calculate D2E/DX2 analytically ! ! D218 D(48,44,45,49) -66.0328 calculate D2E/DX2 analytically ! ! D219 D(48,44,45,56) 49.5091 calculate D2E/DX2 analytically ! ! D220 D(54,44,45,46) -65.3834 calculate D2E/DX2 analytically ! ! D221 D(54,44,45,49) 53.9766 calculate D2E/DX2 analytically ! ! D222 D(54,44,45,56) 169.5185 calculate D2E/DX2 analytically ! ! D223 D(43,44,54,55) 59.3087 calculate D2E/DX2 analytically ! ! D224 D(45,44,54,55) -179.1745 calculate D2E/DX2 analytically ! ! D225 D(48,44,54,55) -61.0438 calculate D2E/DX2 analytically ! ! D226 D(44,45,46,34) -139.1502 calculate D2E/DX2 analytically ! ! D227 D(44,45,46,42) -22.5291 calculate D2E/DX2 analytically ! ! D228 D(44,45,46,50) 98.4995 calculate D2E/DX2 analytically ! ! D229 D(49,45,46,34) 102.5862 calculate D2E/DX2 analytically ! ! D230 D(49,45,46,42) -140.7927 calculate D2E/DX2 analytically ! ! D231 D(49,45,46,50) -19.7641 calculate D2E/DX2 analytically ! ! D232 D(56,45,46,34) -14.163 calculate D2E/DX2 analytically ! ! D233 D(56,45,46,42) 102.4581 calculate D2E/DX2 analytically ! ! D234 D(56,45,46,50) -136.5133 calculate D2E/DX2 analytically ! ! D235 D(44,45,56,57) 88.9807 calculate D2E/DX2 analytically ! ! D236 D(46,45,56,57) -35.3494 calculate D2E/DX2 analytically ! ! D237 D(49,45,56,57) -154.3165 calculate D2E/DX2 analytically ! ! D238 D(43,53,69,65) 146.9269 calculate D2E/DX2 analytically ! ! D239 D(43,53,69,68) -93.1439 calculate D2E/DX2 analytically ! ! D240 D(43,53,69,73) 27.4099 calculate D2E/DX2 analytically ! ! D241 D(42,58,59,61) -4.7492 calculate D2E/DX2 analytically ! ! D242 D(60,58,59,61) 174.1047 calculate D2E/DX2 analytically ! ! D243 D(58,59,61,62) -161.9908 calculate D2E/DX2 analytically ! ! D244 D(58,59,61,63) -42.9405 calculate D2E/DX2 analytically ! ! D245 D(58,59,61,64) 80.609 calculate D2E/DX2 analytically ! ! D246 D(70,65,69,53) -175.2484 calculate D2E/DX2 analytically ! ! D247 D(70,65,69,68) 65.5225 calculate D2E/DX2 analytically ! ! D248 D(70,65,69,73) -55.9376 calculate D2E/DX2 analytically ! ! D249 D(75,65,69,53) 63.297 calculate D2E/DX2 analytically ! ! D250 D(75,65,69,68) -55.9321 calculate D2E/DX2 analytically ! ! D251 D(75,65,69,73) -177.3922 calculate D2E/DX2 analytically ! ! D252 D(82,65,69,53) -55.3552 calculate D2E/DX2 analytically ! ! D253 D(82,65,69,68) -174.5843 calculate D2E/DX2 analytically ! ! D254 D(82,65,69,73) 63.9556 calculate D2E/DX2 analytically ! ! D255 D(69,65,75,66) 59.1321 calculate D2E/DX2 analytically ! ! D256 D(70,65,75,66) -61.0728 calculate D2E/DX2 analytically ! ! D257 D(82,65,75,66) -178.7533 calculate D2E/DX2 analytically ! ! D258 D(69,65,82,83) -112.2088 calculate D2E/DX2 analytically ! ! D259 D(69,65,82,84) 66.7624 calculate D2E/DX2 analytically ! ! D260 D(70,65,82,83) 7.5419 calculate D2E/DX2 analytically ! ! D261 D(70,65,82,84) -173.4869 calculate D2E/DX2 analytically ! ! D262 D(75,65,82,83) 126.456 calculate D2E/DX2 analytically ! ! D263 D(75,65,82,84) -54.5728 calculate D2E/DX2 analytically ! ! D264 D(74,66,67,68) 170.3538 calculate D2E/DX2 analytically ! ! D265 D(74,66,67,71) 52.34 calculate D2E/DX2 analytically ! ! D266 D(74,66,67,78) -63.4501 calculate D2E/DX2 analytically ! ! D267 D(75,66,67,68) 54.1384 calculate D2E/DX2 analytically ! ! D268 D(75,66,67,71) -63.8754 calculate D2E/DX2 analytically ! ! D269 D(75,66,67,78) -179.6655 calculate D2E/DX2 analytically ! ! D270 D(76,66,67,68) -69.0331 calculate D2E/DX2 analytically ! ! D271 D(76,66,67,71) 172.9531 calculate D2E/DX2 analytically ! ! D272 D(76,66,67,78) 57.163 calculate D2E/DX2 analytically ! ! D273 D(67,66,75,65) -58.6944 calculate D2E/DX2 analytically ! ! D274 D(74,66,75,65) -178.4669 calculate D2E/DX2 analytically ! ! D275 D(76,66,75,65) 60.7811 calculate D2E/DX2 analytically ! ! D276 D(67,66,76,77) -166.6925 calculate D2E/DX2 analytically ! ! D277 D(74,66,76,77) -46.5658 calculate D2E/DX2 analytically ! ! D278 D(75,66,76,77) 70.224 calculate D2E/DX2 analytically ! ! D279 D(66,67,68,69) -51.4078 calculate D2E/DX2 analytically ! ! D280 D(66,67,68,72) 67.3812 calculate D2E/DX2 analytically ! ! D281 D(66,67,68,80) -174.9781 calculate D2E/DX2 analytically ! ! D282 D(71,67,68,69) 66.0195 calculate D2E/DX2 analytically ! ! D283 D(71,67,68,72) -175.1915 calculate D2E/DX2 analytically ! ! D284 D(71,67,68,80) -57.5508 calculate D2E/DX2 analytically ! ! D285 D(78,67,68,69) -176.204 calculate D2E/DX2 analytically ! ! D286 D(78,67,68,72) -57.415 calculate D2E/DX2 analytically ! ! D287 D(78,67,68,80) 60.2257 calculate D2E/DX2 analytically ! ! D288 D(66,67,78,79) -51.4723 calculate D2E/DX2 analytically ! ! D289 D(68,67,78,79) 73.0579 calculate D2E/DX2 analytically ! ! D290 D(71,67,78,79) -167.9608 calculate D2E/DX2 analytically ! ! D291 D(67,68,69,53) -64.7991 calculate D2E/DX2 analytically ! ! D292 D(67,68,69,65) 52.7694 calculate D2E/DX2 analytically ! ! D293 D(67,68,69,73) 174.5305 calculate D2E/DX2 analytically ! ! D294 D(72,68,69,53) 176.2323 calculate D2E/DX2 analytically ! ! D295 D(72,68,69,65) -66.1992 calculate D2E/DX2 analytically ! ! D296 D(72,68,69,73) 55.5619 calculate D2E/DX2 analytically ! ! D297 D(80,68,69,53) 60.4122 calculate D2E/DX2 analytically ! ! D298 D(80,68,69,65) 177.9807 calculate D2E/DX2 analytically ! ! D299 D(80,68,69,73) -60.2582 calculate D2E/DX2 analytically ! ! D300 D(67,68,80,81) 65.7603 calculate D2E/DX2 analytically ! ! D301 D(69,68,80,81) -57.4543 calculate D2E/DX2 analytically ! ! D302 D(72,68,80,81) -174.9072 calculate D2E/DX2 analytically ! ! D303 D(65,82,83,85) 179.3487 calculate D2E/DX2 analytically ! ! D304 D(84,82,83,85) 0.3546 calculate D2E/DX2 analytically ! ! D305 D(82,83,85,86) 59.8002 calculate D2E/DX2 analytically ! ! D306 D(82,83,85,87) 179.4242 calculate D2E/DX2 analytically ! ! D307 D(82,83,85,88) -60.9459 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 12:39:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C28H40KO24(1+) Framework group C1[X(C28H40KO24)] Deg. of freedom 273 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.152749 0.834644 1.514448 2 6 0 -5.304579 -0.126159 -0.484127 3 6 0 -6.017459 0.987678 -1.259624 4 6 0 -7.390610 1.213986 -0.615481 5 6 0 -7.264313 1.248232 0.885783 6 1 0 -6.186930 0.666220 -2.294842 7 1 0 -7.782567 2.177000 -0.973440 8 1 0 -8.097725 1.623325 1.468820 9 1 0 -5.878553 -1.056883 -0.485648 10 8 0 -5.075797 0.296309 0.860819 11 8 0 -3.987734 -0.314161 -0.943501 12 8 0 -5.257687 2.193685 -1.207619 13 1 0 -4.635943 2.188274 -1.956016 14 8 0 -8.198150 0.131502 -1.086491 15 1 0 -9.015462 0.100682 -0.564415 16 6 0 -5.927056 0.788409 3.006256 17 8 0 -6.569918 1.669372 3.801088 18 8 0 -5.224531 -0.065843 3.490244 19 6 0 -6.923309 3.006470 3.409801 20 1 0 -8.003037 3.076316 3.249541 21 1 0 -6.644987 3.649417 4.247337 22 1 0 -6.395850 3.322271 2.506616 23 6 0 -2.384233 -0.654205 -2.594272 24 6 0 -1.408125 -1.352759 -0.483631 25 6 0 -1.882170 -2.735158 -0.946197 26 6 0 -3.347128 -2.649811 -1.464201 27 6 0 -3.679684 -1.234176 -1.990272 28 1 0 -1.944285 -1.366563 -3.297533 29 1 0 -1.869856 -3.393970 -0.064124 30 1 0 -3.408397 -3.341957 -2.316097 31 1 0 -4.489359 -1.280716 -2.727783 32 1 0 -2.041400 -1.036494 0.354439 33 8 0 -1.485320 -0.374414 -1.520706 34 8 0 -0.091014 -1.394365 0.031598 35 8 0 -1.073186 -3.238607 -1.988388 36 1 0 -0.173853 -3.405606 -1.626051 37 8 0 -4.308015 -2.945164 -0.470426 38 1 0 -4.271249 -3.893529 -0.269782 39 6 0 -2.664807 0.667024 -3.304920 40 8 0 -2.803156 0.476106 -4.609765 41 8 0 -2.800452 1.746271 -2.745647 42 6 0 1.813120 -0.029043 0.392659 43 6 0 3.763927 -1.404731 0.279488 44 6 0 3.362822 -1.578306 -1.211893 45 6 0 1.870788 -1.900861 -1.355257 46 6 0 1.006350 -0.795721 -0.674381 47 1 0 2.424708 0.731748 -0.102565 48 1 0 3.945742 -2.419543 -1.614035 49 1 0 1.641259 -1.934820 -2.422807 50 1 0 0.644624 -0.089781 -1.415459 51 1 0 4.050558 -2.357285 0.734736 52 8 0 2.659010 -0.947419 1.091764 53 8 0 4.808149 -0.482914 0.318718 54 8 0 3.576868 -0.398749 -1.953117 55 1 0 4.530513 -0.179995 -1.886518 56 8 0 1.562031 -3.203345 -0.851473 57 1 0 1.355967 -3.109760 0.093951 58 6 0 0.796023 0.730568 1.260058 59 8 0 0.598140 0.566373 2.558686 60 8 0 0.097430 1.548143 0.672357 61 6 0 1.214262 -0.415087 3.429042 62 1 0 0.566473 -0.438496 4.305372 63 1 0 1.249898 -1.393656 2.954670 64 1 0 2.212116 -0.085538 3.722026 65 6 0 7.165050 -0.097860 0.373032 66 6 0 6.904930 1.967977 1.526629 67 6 0 5.717753 1.450160 2.356877 68 6 0 5.796329 -0.083911 2.504152 69 6 0 5.974518 -0.729149 1.116628 70 1 0 8.082639 -0.344655 0.917731 71 1 0 4.801669 1.698953 1.811319 72 1 0 6.664123 -0.337786 3.122624 73 1 0 6.128400 -1.811329 1.228944 74 1 0 6.764698 3.024227 1.275093 75 8 0 7.009653 1.315444 0.271629 76 8 0 8.052893 1.781185 2.329503 77 1 0 8.789732 2.279868 1.941738 78 8 0 5.639360 2.124516 3.592224 79 1 0 6.522423 2.067743 3.996136 80 8 0 4.673121 -0.636801 3.161639 81 1 0 3.901689 -0.491963 2.584789 82 6 0 7.291883 -0.619981 -1.060159 83 8 0 8.398023 -1.361191 -1.191298 84 8 0 6.501358 -0.418495 -1.960982 85 6 0 8.630117 -1.929415 -2.499160 86 1 0 8.712906 -1.134854 -3.243753 87 1 0 9.565963 -2.479633 -2.411754 88 1 0 7.810231 -2.597894 -2.772490 89 6 0 -3.130425 1.635401 -5.416728 90 1 0 -3.147527 1.271560 -6.442308 91 1 0 -4.108322 2.028741 -5.129518 92 1 0 -2.367905 2.405388 -5.286500 93 19 0 -2.486782 1.820645 0.079534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943928 0.0243984 0.0219476 Leave Link 202 at Thu Oct 23 12:39:39 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 883 basis functions, 1692 primitive gaussians, 883 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 8799.6561054405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 93 NActive= 93 NUniq= 93 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 23 12:39:39 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 883 RedAO= T EigKep= 9.88D-04 NBF= 883 NBsUse= 883 1.00D-06 EigRej= -1.00D+00 NBFU= 883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 774 789 791 791 MxSgAt= 93 MxSgA2= 93. Leave Link 302 at Thu Oct 23 12:39:42 2014, MaxMem= 1048576000 cpu: 22.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 12:39:42 2014, MaxMem= 1048576000 cpu: 1.1 (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_input0779-190049/Gau-78963.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 12:39:45 2014, MaxMem= 1048576000 cpu: 21.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2370165 IEndB= 2370165 NGot= 1048576000 MDV= 1047003048 LenX= 1047003048 LenY= 1046222476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -3496.07542523852 DIIS: error= 3.83D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3496.07542523852 IErMin= 1 ErrMin= 3.83D-08 ErrMax= 3.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=6.97D-07 OVMax= 1.34D-06 SCF Done: E(RB3LYP) = -3496.07542524 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0075 KE= 3.470082221046D+03 PE=-2.577168161212D+04 EE= 1.000586786039D+04 Leave Link 502 at Thu Oct 23 12:40:18 2014, MaxMem= 1048576000 cpu: 263.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 883 NBasis= 883 NAE= 209 NBE= 209 NFC= 0 NFV= 0 NROrb= 883 NOA= 209 NOB= 209 NVA= 674 NVB= 674 Leave Link 801 at Thu Oct 23 12:40:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 93. Will process 94 centers per pass. Leave Link 1101 at Thu Oct 23 12:40:22 2014, MaxMem= 1048576000 cpu: 25.5 (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 12:40:22 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 93. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575152. G2DrvN: will do 94 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 23 12:57:41 2014, MaxMem= 1048576000 cpu: 8297.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574183 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 282 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 282 vectors produced by pass 0 Test12= 1.41D-13 1.00D-09 XBig12= 2.58D+02 5.12D+00. AX will form 72 AO Fock derivatives at one time. 279 vectors produced by pass 1 Test12= 1.41D-13 1.00D-09 XBig12= 6.22D+01 1.70D+00. 279 vectors produced by pass 2 Test12= 1.41D-13 1.00D-09 XBig12= 4.44D-01 5.33D-02. 279 vectors produced by pass 3 Test12= 1.41D-13 1.00D-09 XBig12= 1.71D-03 2.84D-03. 279 vectors produced by pass 4 Test12= 1.41D-13 1.00D-09 XBig12= 3.16D-06 9.96D-05. 240 vectors produced by pass 5 Test12= 1.41D-13 1.00D-09 XBig12= 3.02D-09 3.47D-06. 13 vectors produced by pass 6 Test12= 1.41D-13 1.00D-09 XBig12= 2.59D-12 8.90D-08. 3 vectors produced by pass 7 Test12= 1.41D-13 1.00D-09 XBig12= 2.72D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1654 with 282 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.39 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 14:50:51 2014, MaxMem= 1048576000 cpu: 54194.8 (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 -- -129.85187 -19.32134 -19.29293 -19.28906 -19.28487 Alpha occ. eigenvalues -- -19.28136 -19.27896 -19.27140 -19.27038 -19.27008 Alpha occ. eigenvalues -- -19.26830 -19.25911 -19.25816 -19.25692 -19.25440 Alpha occ. eigenvalues -- -19.24316 -19.24043 -19.23948 -19.23687 -19.23631 Alpha occ. eigenvalues -- -19.22537 -19.21835 -19.21753 -19.21429 -19.20891 Alpha occ. eigenvalues -- -13.28751 -10.62937 -10.62916 -10.62880 -10.44671 Alpha occ. eigenvalues -- -10.42741 -10.40517 -10.40165 -10.39741 -10.39670 Alpha occ. eigenvalues -- -10.38455 -10.37328 -10.37229 -10.36141 -10.35795 Alpha occ. eigenvalues -- -10.35162 -10.35103 -10.34819 -10.34491 -10.34400 Alpha occ. eigenvalues -- -10.34372 -10.33998 -10.33568 -10.33444 -10.33366 Alpha occ. eigenvalues -- -10.32706 -10.32675 -10.32556 -10.31350 -10.31120 Alpha occ. eigenvalues -- -10.30619 -10.29139 -1.45488 -1.23377 -1.20714 Alpha occ. eigenvalues -- -1.20307 -1.19105 -1.18999 -1.17812 -1.17638 Alpha occ. eigenvalues -- -1.15330 -1.15095 -1.14389 -1.13671 -1.13068 Alpha occ. eigenvalues -- -1.12850 -1.12021 -1.11720 -1.11402 -1.11276 Alpha occ. eigenvalues -- -1.10944 -1.10171 -1.09790 -1.09625 -1.09486 Alpha occ. eigenvalues -- -1.08575 -1.07614 -0.92150 -0.90004 -0.89459 Alpha occ. eigenvalues -- -0.88335 -0.87400 -0.86357 -0.85126 -0.84109 Alpha occ. eigenvalues -- -0.83682 -0.82453 -0.82287 -0.82086 -0.81784 Alpha occ. eigenvalues -- -0.81235 -0.80450 -0.78268 -0.77932 -0.76564 Alpha occ. eigenvalues -- -0.75797 -0.75213 -0.73313 -0.72928 -0.71920 Alpha occ. eigenvalues -- -0.69813 -0.68535 -0.68387 -0.67835 -0.66993 Alpha occ. eigenvalues -- -0.66820 -0.66130 -0.65274 -0.65066 -0.64732 Alpha occ. eigenvalues -- -0.64284 -0.63592 -0.63316 -0.62410 -0.62136 Alpha occ. eigenvalues -- -0.62043 -0.61579 -0.61203 -0.60910 -0.60544 Alpha occ. eigenvalues -- -0.60333 -0.60085 -0.59847 -0.59231 -0.58934 Alpha occ. eigenvalues -- -0.58568 -0.58044 -0.57633 -0.57035 -0.56951 Alpha occ. eigenvalues -- -0.56560 -0.56389 -0.56294 -0.55996 -0.55593 Alpha occ. eigenvalues -- -0.55332 -0.54937 -0.54695 -0.54656 -0.54331 Alpha occ. eigenvalues -- -0.53775 -0.53668 -0.53305 -0.52746 -0.52638 Alpha occ. eigenvalues -- -0.52055 -0.51933 -0.51845 -0.51324 -0.50919 Alpha occ. eigenvalues -- -0.50616 -0.50414 -0.50094 -0.49933 -0.49204 Alpha occ. eigenvalues -- -0.49094 -0.48569 -0.48050 -0.47942 -0.47561 Alpha occ. eigenvalues -- -0.47339 -0.46908 -0.46551 -0.46427 -0.46174 Alpha occ. eigenvalues -- -0.45873 -0.45113 -0.44736 -0.44627 -0.44110 Alpha occ. eigenvalues -- -0.43834 -0.43713 -0.43448 -0.43311 -0.42908 Alpha occ. eigenvalues -- -0.42765 -0.42609 -0.41990 -0.41457 -0.41004 Alpha occ. eigenvalues -- -0.40774 -0.40409 -0.40151 -0.39765 -0.39536 Alpha occ. eigenvalues -- -0.39349 -0.38986 -0.38551 -0.38417 -0.38122 Alpha occ. eigenvalues -- -0.37874 -0.37720 -0.37563 -0.37416 -0.37128 Alpha occ. eigenvalues -- -0.36953 -0.36254 -0.35819 -0.35437 -0.34955 Alpha occ. eigenvalues -- -0.34244 -0.33611 -0.33300 -0.31839 Alpha virt. eigenvalues -- -0.13023 -0.12827 -0.09811 -0.09801 -0.08375 Alpha virt. eigenvalues -- -0.07865 -0.06668 -0.06308 -0.03876 -0.03092 Alpha virt. eigenvalues -- -0.02766 -0.02466 -0.01395 -0.01172 -0.00703 Alpha virt. eigenvalues -- -0.00555 -0.00378 0.00292 0.00538 0.00729 Alpha virt. eigenvalues -- 0.01371 0.01832 0.01918 0.02256 0.02596 Alpha virt. eigenvalues -- 0.02878 0.02939 0.03351 0.03822 0.04023 Alpha virt. eigenvalues -- 0.04128 0.04360 0.04627 0.04903 0.04985 Alpha virt. eigenvalues -- 0.05216 0.05453 0.05620 0.06095 0.06411 Alpha virt. eigenvalues -- 0.06600 0.06719 0.07027 0.07212 0.07404 Alpha virt. eigenvalues -- 0.07627 0.07834 0.08308 0.08466 0.08529 Alpha virt. eigenvalues -- 0.08845 0.08896 0.08947 0.09163 0.09410 Alpha virt. eigenvalues -- 0.09843 0.09926 0.10243 0.10379 0.10593 Alpha virt. eigenvalues -- 0.10970 0.11103 0.11308 0.11556 0.11822 Alpha virt. eigenvalues -- 0.12106 0.12199 0.12446 0.12791 0.12832 Alpha virt. eigenvalues -- 0.13310 0.13483 0.13596 0.14048 0.14436 Alpha virt. eigenvalues -- 0.14472 0.14842 0.15360 0.15720 0.15991 Alpha virt. eigenvalues -- 0.16237 0.16613 0.17303 0.17630 0.17795 Alpha virt. eigenvalues -- 0.18673 0.19059 0.19589 0.19736 0.20575 Alpha virt. eigenvalues -- 0.21197 0.21731 0.22079 0.22403 0.22793 Alpha virt. eigenvalues -- 0.23118 0.23573 0.23810 0.24489 0.24816 Alpha virt. eigenvalues -- 0.25748 0.25834 0.26443 0.27454 0.28265 Alpha virt. eigenvalues -- 0.28350 0.29753 0.30168 0.31447 0.31823 Alpha virt. eigenvalues -- 0.32175 0.32925 0.34903 0.38071 0.39565 Alpha virt. eigenvalues -- 0.40283 0.40613 0.41343 0.41458 0.41631 Alpha virt. eigenvalues -- 0.42090 0.43438 0.43602 0.43997 0.44127 Alpha virt. eigenvalues -- 0.44250 0.44529 0.45354 0.45521 0.45646 Alpha virt. eigenvalues -- 0.46046 0.46536 0.46647 0.46936 0.47146 Alpha virt. eigenvalues -- 0.47619 0.47754 0.48090 0.48372 0.48410 Alpha virt. eigenvalues -- 0.48880 0.49291 0.49527 0.49713 0.50247 Alpha virt. eigenvalues -- 0.50633 0.50860 0.51121 0.51337 0.51862 Alpha virt. eigenvalues -- 0.52350 0.52594 0.52928 0.53315 0.53737 Alpha virt. eigenvalues -- 0.53965 0.54366 0.54589 0.54616 0.54786 Alpha virt. eigenvalues -- 0.55243 0.56074 0.56498 0.57120 0.57457 Alpha virt. eigenvalues -- 0.57857 0.58520 0.59112 0.59666 0.59922 Alpha virt. eigenvalues -- 0.60513 0.60706 0.61143 0.61211 0.61765 Alpha virt. eigenvalues -- 0.62389 0.62607 0.63568 0.64383 0.65188 Alpha virt. eigenvalues -- 0.65562 0.65834 0.66418 0.67145 0.67498 Alpha virt. eigenvalues -- 0.67946 0.68372 0.68810 0.68923 0.69584 Alpha virt. eigenvalues -- 0.70745 0.71294 0.71946 0.72052 0.72870 Alpha virt. eigenvalues -- 0.72994 0.73183 0.73437 0.73911 0.74108 Alpha virt. eigenvalues -- 0.74365 0.75015 0.75146 0.75322 0.75621 Alpha virt. eigenvalues -- 0.75626 0.76439 0.76688 0.76815 0.76955 Alpha virt. eigenvalues -- 0.77368 0.77654 0.77903 0.78186 0.78321 Alpha virt. eigenvalues -- 0.78508 0.78971 0.79340 0.79827 0.79939 Alpha virt. eigenvalues -- 0.80244 0.80505 0.80678 0.81233 0.81756 Alpha virt. eigenvalues -- 0.81871 0.82055 0.82262 0.82367 0.82928 Alpha virt. eigenvalues -- 0.83637 0.84090 0.84318 0.84519 0.84681 Alpha virt. eigenvalues -- 0.85138 0.85366 0.85932 0.86485 0.86892 Alpha virt. eigenvalues -- 0.87356 0.87550 0.88241 0.88545 0.88763 Alpha virt. eigenvalues -- 0.89087 0.89459 0.89756 0.90337 0.90449 Alpha virt. eigenvalues -- 0.90920 0.91229 0.91412 0.91861 0.92348 Alpha virt. eigenvalues -- 0.92753 0.93111 0.93434 0.94367 0.95111 Alpha virt. eigenvalues -- 0.95246 0.95919 0.96016 0.96658 0.96750 Alpha virt. eigenvalues -- 0.97252 0.97903 0.98330 0.98891 0.98965 Alpha virt. eigenvalues -- 0.99613 0.99978 1.00532 1.01023 1.01053 Alpha virt. eigenvalues -- 1.01497 1.01841 1.02242 1.02404 1.02966 Alpha virt. eigenvalues -- 1.03423 1.03630 1.03906 1.04456 1.05224 Alpha virt. eigenvalues -- 1.05695 1.06125 1.06892 1.08294 1.08368 Alpha virt. eigenvalues -- 1.08634 1.09763 1.10093 1.10252 1.10844 Alpha virt. eigenvalues -- 1.11820 1.12313 1.13094 1.13370 1.14593 Alpha virt. eigenvalues -- 1.15072 1.15268 1.15778 1.16185 1.16449 Alpha virt. eigenvalues -- 1.16801 1.18276 1.18830 1.19171 1.20307 Alpha virt. eigenvalues -- 1.20428 1.21594 1.22417 1.23239 1.23488 Alpha virt. eigenvalues -- 1.24097 1.24551 1.25410 1.26027 1.26393 Alpha virt. eigenvalues -- 1.27251 1.27512 1.28526 1.28912 1.30180 Alpha virt. eigenvalues -- 1.30939 1.31416 1.31930 1.32148 1.32548 Alpha virt. eigenvalues -- 1.33384 1.34228 1.34610 1.34909 1.35372 Alpha virt. eigenvalues -- 1.35610 1.35887 1.36379 1.37233 1.38113 Alpha virt. eigenvalues -- 1.38490 1.39723 1.40098 1.40581 1.41375 Alpha virt. eigenvalues -- 1.42210 1.42574 1.43107 1.43537 1.43880 Alpha virt. eigenvalues -- 1.44711 1.46054 1.46421 1.46850 1.46996 Alpha virt. eigenvalues -- 1.47288 1.48088 1.48685 1.49174 1.49808 Alpha virt. eigenvalues -- 1.50457 1.50972 1.51196 1.52416 1.53373 Alpha virt. eigenvalues -- 1.53592 1.54510 1.55000 1.55433 1.56043 Alpha virt. eigenvalues -- 1.56594 1.57377 1.57516 1.58025 1.58124 Alpha virt. eigenvalues -- 1.58600 1.59097 1.59441 1.60381 1.60556 Alpha virt. eigenvalues -- 1.61017 1.61429 1.61615 1.61910 1.62206 Alpha virt. eigenvalues -- 1.63083 1.63533 1.63834 1.64151 1.64422 Alpha virt. eigenvalues -- 1.65277 1.65907 1.66183 1.66469 1.67064 Alpha virt. eigenvalues -- 1.67531 1.68045 1.68615 1.69148 1.69583 Alpha virt. eigenvalues -- 1.69723 1.70395 1.70750 1.71341 1.71789 Alpha virt. eigenvalues -- 1.72249 1.72331 1.72796 1.73182 1.73296 Alpha virt. eigenvalues -- 1.73978 1.74478 1.74681 1.75439 1.75881 Alpha virt. eigenvalues -- 1.76222 1.76567 1.76934 1.77464 1.77735 Alpha virt. eigenvalues -- 1.78213 1.78714 1.78834 1.79203 1.79729 Alpha virt. eigenvalues -- 1.80218 1.81143 1.81372 1.81671 1.82109 Alpha virt. eigenvalues -- 1.83051 1.83201 1.83534 1.83756 1.84550 Alpha virt. eigenvalues -- 1.85013 1.85634 1.86101 1.86938 1.87585 Alpha virt. eigenvalues -- 1.87765 1.88340 1.88756 1.89087 1.89367 Alpha virt. eigenvalues -- 1.89721 1.89929 1.91169 1.91426 1.91684 Alpha virt. eigenvalues -- 1.92252 1.92873 1.93315 1.93526 1.93730 Alpha virt. eigenvalues -- 1.94094 1.94830 1.95190 1.95957 1.97244 Alpha virt. eigenvalues -- 1.97517 1.97790 1.98207 1.98616 1.99343 Alpha virt. eigenvalues -- 1.99638 1.99910 2.00310 2.00807 2.01485 Alpha virt. eigenvalues -- 2.02091 2.02221 2.02939 2.03002 2.03299 Alpha virt. eigenvalues -- 2.03654 2.03802 2.03991 2.04624 2.05399 Alpha virt. eigenvalues -- 2.05682 2.06007 2.08283 2.08563 2.08795 Alpha virt. eigenvalues -- 2.09325 2.09763 2.10115 2.10416 2.10997 Alpha virt. eigenvalues -- 2.11194 2.11519 2.12251 2.13984 2.14207 Alpha virt. eigenvalues -- 2.14381 2.15122 2.15583 2.16295 2.16460 Alpha virt. eigenvalues -- 2.16808 2.17210 2.17898 2.18728 2.19255 Alpha virt. eigenvalues -- 2.19581 2.19960 2.20434 2.21253 2.21598 Alpha virt. eigenvalues -- 2.21916 2.22353 2.22891 2.23527 2.24618 Alpha virt. eigenvalues -- 2.25464 2.25760 2.25930 2.26436 2.27642 Alpha virt. eigenvalues -- 2.28702 2.30170 2.30987 2.32087 2.32868 Alpha virt. eigenvalues -- 2.33673 2.34091 2.35641 2.35811 2.36484 Alpha virt. eigenvalues -- 2.37589 2.37703 2.37967 2.38414 2.39958 Alpha virt. eigenvalues -- 2.40378 2.41382 2.41745 2.42291 2.42943 Alpha virt. eigenvalues -- 2.43532 2.44124 2.44772 2.45151 2.45996 Alpha virt. eigenvalues -- 2.46026 2.47094 2.47528 2.48189 2.48790 Alpha virt. eigenvalues -- 2.49692 2.50138 2.50293 2.51182 2.51885 Alpha virt. eigenvalues -- 2.52967 2.53433 2.54283 2.54727 2.55311 Alpha virt. eigenvalues -- 2.55523 2.55682 2.56415 2.56881 2.57365 Alpha virt. eigenvalues -- 2.57880 2.58395 2.58897 2.59931 2.60595 Alpha virt. eigenvalues -- 2.61205 2.61982 2.62811 2.64011 2.64627 Alpha virt. eigenvalues -- 2.66221 2.68238 2.68662 2.69596 2.71178 Alpha virt. eigenvalues -- 2.71550 2.72171 2.72893 2.73772 2.75154 Alpha virt. eigenvalues -- 2.76297 2.77209 2.78733 2.79339 2.81072 Alpha virt. eigenvalues -- 2.81516 2.82597 2.83629 2.84111 2.84673 Alpha virt. eigenvalues -- 2.85178 2.85717 2.86744 2.86775 2.88587 Alpha virt. eigenvalues -- 2.89584 2.90214 2.91590 2.92413 2.93185 Alpha virt. eigenvalues -- 2.93782 2.94154 2.94525 2.95870 2.97095 Alpha virt. eigenvalues -- 2.98345 2.98571 2.99924 3.01093 3.01519 Alpha virt. eigenvalues -- 3.01946 3.05546 3.07086 3.08558 3.12292 Alpha virt. eigenvalues -- 3.12522 3.17490 3.65158 3.72057 3.73539 Alpha virt. eigenvalues -- 3.77095 3.77198 3.82616 3.85919 3.86285 Alpha virt. eigenvalues -- 3.88616 3.90118 3.90454 3.91909 3.94475 Alpha virt. eigenvalues -- 3.97138 3.98736 3.99840 4.04757 4.05908 Alpha virt. eigenvalues -- 4.06587 4.10886 4.13803 4.15028 4.16081 Alpha virt. eigenvalues -- 4.17542 4.18699 4.20631 4.21998 4.24022 Alpha virt. eigenvalues -- 4.24825 4.25748 4.27306 4.29947 4.33512 Alpha virt. eigenvalues -- 4.36169 4.36724 4.38502 4.39618 4.42703 Alpha virt. eigenvalues -- 4.44974 4.46494 4.48968 4.51196 4.52707 Alpha virt. eigenvalues -- 4.55288 4.60056 4.60219 4.64353 4.65805 Alpha virt. eigenvalues -- 4.69159 4.69575 4.81476 4.84642 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.315267 2 C 0.400625 3 C 0.032702 4 C 0.101090 5 C -0.219266 6 H 0.158504 7 H 0.167029 8 H 0.168375 9 H 0.202181 10 O -0.528561 11 O -0.550448 12 O -0.648827 13 H 0.439060 14 O -0.625224 15 H 0.408507 16 C 0.559805 17 O -0.436921 18 O -0.410912 19 C -0.237928 20 H 0.174577 21 H 0.196192 22 H 0.168361 23 C 0.067912 24 C 0.384031 25 C 0.040985 26 C 0.140862 27 C 0.040569 28 H 0.218633 29 H 0.151118 30 H 0.173800 31 H 0.180291 32 H 0.165962 33 O -0.543016 34 O -0.557844 35 O -0.664009 36 H 0.448310 37 O -0.620639 38 H 0.419176 39 C 0.645889 40 O -0.427008 41 O -0.518709 42 C 0.017486 43 C 0.346505 44 C 0.058730 45 C 0.097948 46 C 0.101601 47 H 0.221569 48 H 0.153123 49 H 0.178146 50 H 0.214262 51 H 0.160233 52 O -0.544872 53 O -0.505314 54 O -0.660824 55 H 0.460471 56 O -0.639616 57 H 0.416998 58 C 0.647453 59 O -0.433980 60 O -0.515549 61 C -0.244308 62 H 0.197408 63 H 0.184675 64 H 0.203692 65 C 0.058282 66 C 0.287116 67 C 0.108007 68 C 0.101669 69 C 0.067453 70 H 0.178523 71 H 0.145853 72 H 0.159011 73 H 0.156978 74 H 0.159972 75 O -0.485172 76 O -0.626393 77 H 0.416930 78 O -0.619487 79 H 0.407115 80 O -0.653672 81 H 0.423549 82 C 0.630028 83 O -0.440559 84 O -0.486289 85 C -0.230551 86 H 0.188912 87 H 0.186347 88 H 0.176092 89 C -0.244370 90 H 0.204125 91 H 0.185029 92 H 0.203624 93 K 0.645537 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.315267 2 C 0.602806 3 C 0.191206 4 C 0.268118 5 C -0.050891 10 O -0.528561 11 O -0.550448 12 O -0.209767 14 O -0.216717 16 C 0.559805 17 O -0.436921 18 O -0.410912 19 C 0.301201 23 C 0.286545 24 C 0.549993 25 C 0.192103 26 C 0.314662 27 C 0.220860 33 O -0.543016 34 O -0.557844 35 O -0.215699 37 O -0.201462 39 C 0.645889 40 O -0.427008 41 O -0.518709 42 C 0.239055 43 C 0.506739 44 C 0.211854 45 C 0.276094 46 C 0.315863 52 O -0.544872 53 O -0.505314 54 O -0.200353 56 O -0.222617 58 C 0.647453 59 O -0.433980 60 O -0.515549 61 C 0.341467 65 C 0.236806 66 C 0.447088 67 C 0.253860 68 C 0.260680 69 C 0.224431 75 O -0.485172 76 O -0.209463 78 O -0.212372 80 O -0.230124 82 C 0.630028 83 O -0.440559 84 O -0.486289 85 C 0.320799 89 C 0.348408 93 K 0.645537 APT charges: 1 1 C 0.437731 2 C 0.909324 3 C 0.292764 4 C 0.533437 5 C -0.253359 6 H -0.024972 7 H -0.073690 8 H 0.041723 9 H -0.004512 10 O -0.819342 11 O -0.895586 12 O -0.623546 13 H 0.336971 14 O -0.609547 15 H 0.276945 16 C 1.253188 17 O -0.839235 18 O -0.739012 19 C 0.463109 20 H -0.016285 21 H -0.001750 22 H -0.014216 23 C 0.358355 24 C 0.983784 25 C 0.308100 26 C 0.447277 27 C 0.457476 28 H 0.022145 29 H -0.052649 30 H -0.051632 31 H -0.035792 32 H -0.076155 33 O -0.795029 34 O -0.930159 35 O -0.701708 36 H 0.431739 37 O -0.594472 38 H 0.264188 39 C 1.093023 40 O -0.847282 41 O -0.764484 42 C 0.327318 43 C 0.975062 44 C 0.362855 45 C 0.395857 46 C 0.418978 47 H 0.026434 48 H -0.063077 49 H -0.023887 50 H 0.036236 51 H -0.047031 52 O -0.908537 53 O -0.914835 54 O -0.677079 55 H 0.439667 56 O -0.659699 57 H 0.296513 58 C 1.203397 59 O -0.777174 60 O -0.917583 61 C 0.464432 62 H 0.006205 63 H 0.013253 64 H 0.019455 65 C 0.329254 66 C 0.888844 67 C 0.388925 68 C 0.398324 69 C 0.479216 70 H -0.011674 71 H -0.037153 72 H -0.022810 73 H -0.056889 74 H -0.069539 75 O -0.767369 76 O -0.661896 77 H 0.275325 78 O -0.604431 79 H 0.286590 80 O -0.690951 81 H 0.339225 82 C 1.119813 83 O -0.872155 84 O -0.751218 85 C 0.485586 86 H -0.003521 87 H 0.007488 88 H -0.016501 89 C 0.490675 90 H 0.025190 91 H -0.014082 92 H 0.004277 93 K 0.917832 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.437731 2 C 0.904813 3 C 0.267792 4 C 0.459747 5 C -0.211636 10 O -0.819342 11 O -0.895586 12 O -0.286575 14 O -0.332602 16 C 1.253188 17 O -0.839235 18 O -0.739012 19 C 0.430857 23 C 0.380499 24 C 0.907628 25 C 0.255451 26 C 0.395645 27 C 0.421683 33 O -0.795029 34 O -0.930159 35 O -0.269969 37 O -0.330284 39 C 1.093023 40 O -0.847282 41 O -0.764484 42 C 0.353752 43 C 0.928031 44 C 0.299778 45 C 0.371970 46 C 0.455214 52 O -0.908537 53 O -0.914835 54 O -0.237412 56 O -0.363186 58 C 1.203397 59 O -0.777174 60 O -0.917583 61 C 0.503345 65 C 0.317581 66 C 0.819305 67 C 0.351772 68 C 0.375514 69 C 0.422327 75 O -0.767369 76 O -0.386571 78 O -0.317841 80 O -0.351726 82 C 1.119813 83 O -0.872155 84 O -0.751218 85 C 0.473052 89 C 0.506059 93 K 0.917832 Electronic spatial extent (au): = 47267.5823 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8488 Y= 1.4922 Z= -5.8096 Tot= 7.7129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.2320 YY= -268.4774 ZZ= -283.1229 XY= -32.4313 XZ= 17.2353 YZ= 5.1351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 110.3788 YY= -47.8666 ZZ= -62.5121 XY= -32.4313 XZ= 17.2353 YZ= 5.1351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 172.5399 YYY= 30.4792 ZZZ= -202.9127 XYY= -54.4267 XXY= 170.9982 XXZ= -39.8073 XZZ= -55.6064 YZZ= 82.6920 YYZ= 35.5879 XYZ= 9.7984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29981.6921 YYYY= -4342.8734 ZZZZ= -7743.0825 XXXY= 111.5553 XXXZ= -1716.5678 YYYX= 1467.0185 YYYZ= -837.9459 ZZZX= -288.1472 ZZZY= -1134.5682 XXYY= -6783.1699 XXZZ= -8271.9594 YYZZ= -2036.7345 XXYZ= 746.3782 YYXZ= -533.5544 ZZXY= -11.5578 N-N= 8.799656105441D+03 E-N=-2.577168158923D+04 KE= 3.470082221046D+03 Exact polarizability: 432.890 -26.600 318.963 5.470 18.968 368.313 Approx polarizability: 534.280 -42.470 489.846 25.030 -2.620 530.615 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 14:50:53 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 14:50:54 2014, MaxMem= 1048576000 cpu: 7.7 (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 Thu Oct 23 14:50:54 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 15:07:52 2014, MaxMem= 1048576000 cpu: 8127.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.90765465D+00 5.87061222D-01-2.28569033D+00 Polarizability= 4.32889942D+02-2.66003565D+01 3.18963071D+02 5.46967604D+00 1.89681285D+01 3.68313001D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.8601 -2.2056 -0.0004 0.0010 0.0013 2.1454 Low frequencies --- 7.0089 10.4737 14.4158 Diagonal vibrational polarizability: 1472.3876186 733.9155217 522.1808374 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 -- 5.2403 10.4680 14.1459 Red. masses -- 6.3286 7.8785 6.6170 Frc consts -- 0.0001 0.0005 0.0008 IR Inten -- 1.2360 0.4729 1.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.03 0.10 0.03 0.05 0.01 0.01 0.01 2 6 -0.01 0.01 0.00 0.01 -0.01 0.02 0.01 0.05 -0.01 3 6 0.02 0.01 -0.03 -0.03 -0.03 0.04 0.06 0.09 0.01 4 6 0.01 0.03 -0.06 0.00 -0.03 0.10 0.06 0.13 0.00 5 6 -0.01 0.05 -0.06 0.07 0.01 0.09 0.04 0.07 0.01 6 1 0.03 -0.01 -0.03 -0.08 -0.06 0.05 0.06 0.12 0.00 7 1 0.02 0.02 -0.08 -0.03 -0.05 0.09 0.11 0.16 0.03 8 1 -0.01 0.07 -0.07 0.09 0.02 0.12 0.04 0.08 0.01 9 1 -0.01 0.02 0.00 0.03 -0.02 0.07 -0.02 0.06 -0.04 10 8 -0.02 0.03 -0.01 0.07 0.02 0.01 0.01 0.00 0.01 11 8 0.00 -0.01 0.02 0.00 0.00 -0.03 0.01 0.02 0.00 12 8 0.02 0.00 -0.04 -0.04 -0.03 -0.02 0.11 0.06 0.04 13 1 0.03 -0.01 -0.03 -0.05 -0.05 -0.03 0.09 0.06 0.03 14 8 0.01 0.02 -0.05 -0.01 -0.06 0.16 0.02 0.18 -0.04 15 1 0.00 0.03 -0.06 0.01 -0.05 0.20 0.02 0.19 -0.05 16 6 -0.04 0.09 -0.03 0.18 0.08 0.03 -0.03 -0.07 0.01 17 8 -0.04 0.12 -0.06 0.20 0.08 0.04 0.01 -0.06 0.03 18 8 -0.06 0.09 0.00 0.24 0.12 0.02 -0.10 -0.14 -0.01 19 6 -0.02 0.11 -0.10 0.15 0.07 0.03 0.10 -0.03 0.07 20 1 -0.01 0.12 -0.11 0.14 0.03 0.09 0.11 0.04 0.05 21 1 -0.02 0.13 -0.11 0.18 0.09 0.00 0.12 -0.07 0.11 22 1 0.00 0.08 -0.10 0.09 0.06 0.00 0.15 -0.03 0.10 23 6 0.00 -0.04 0.02 -0.02 -0.02 -0.04 0.01 -0.01 0.01 24 6 0.00 -0.02 0.03 -0.01 -0.01 -0.04 -0.01 -0.02 0.01 25 6 -0.01 -0.02 0.05 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 26 6 -0.01 -0.02 0.05 -0.02 -0.01 -0.02 -0.02 0.01 0.00 27 6 0.00 -0.02 0.03 -0.02 -0.01 -0.02 0.00 0.01 0.00 28 1 0.00 -0.05 0.03 -0.03 -0.03 -0.04 0.01 -0.02 0.01 29 1 -0.02 -0.01 0.06 0.00 0.00 -0.03 -0.05 -0.01 0.02 30 1 -0.02 -0.03 0.06 -0.02 -0.02 -0.01 -0.03 0.01 0.00 31 1 0.00 -0.03 0.03 -0.03 -0.02 -0.01 0.00 0.03 0.00 32 1 0.00 0.00 0.03 -0.01 0.00 -0.05 0.00 -0.01 0.01 33 8 0.00 -0.03 0.02 -0.01 -0.02 -0.05 0.01 -0.02 0.01 34 8 0.00 -0.03 0.03 -0.01 0.00 -0.05 -0.01 -0.04 0.02 35 8 -0.02 -0.04 0.06 -0.02 -0.02 -0.03 -0.03 -0.03 0.03 36 1 -0.01 -0.02 0.05 -0.02 -0.01 -0.04 -0.04 -0.05 0.04 37 8 -0.02 0.00 0.05 -0.01 -0.01 -0.01 -0.04 0.02 -0.01 38 1 -0.02 0.00 0.07 0.00 -0.01 0.00 -0.05 0.03 0.00 39 6 0.01 -0.05 0.01 -0.03 -0.02 -0.04 0.04 0.00 0.00 40 8 0.01 -0.06 0.01 -0.03 -0.03 -0.04 0.04 0.00 0.00 41 8 0.03 -0.04 -0.01 -0.04 -0.02 -0.05 0.06 0.00 0.00 42 6 0.00 -0.04 0.04 -0.01 0.00 -0.05 0.01 -0.06 0.00 43 6 0.01 -0.02 -0.02 -0.02 -0.02 -0.01 0.01 -0.06 0.01 44 6 -0.01 0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.09 0.01 45 6 -0.01 0.00 0.01 0.00 -0.02 -0.04 -0.01 -0.08 0.03 46 6 -0.01 -0.02 0.03 -0.01 -0.01 -0.05 0.00 -0.06 0.01 47 1 -0.01 -0.02 0.05 0.00 -0.02 -0.05 0.01 -0.07 0.00 48 1 -0.01 0.03 -0.04 0.00 -0.04 0.00 -0.02 -0.11 0.03 49 1 -0.03 0.00 0.01 0.01 -0.02 -0.04 -0.01 -0.10 0.03 50 1 -0.01 0.00 0.05 0.00 -0.02 -0.06 0.02 -0.07 0.00 51 1 0.03 -0.02 -0.04 -0.03 -0.02 0.00 0.03 -0.05 0.02 52 8 0.02 -0.05 0.01 -0.03 -0.01 -0.03 0.01 -0.06 0.01 53 8 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.04 -0.02 54 8 -0.04 0.03 0.01 0.02 -0.04 -0.02 -0.01 -0.11 -0.02 55 1 -0.04 0.04 0.00 0.02 -0.03 0.00 -0.01 -0.10 -0.02 56 8 0.01 -0.01 0.00 -0.02 -0.01 -0.04 -0.02 -0.07 0.04 57 1 0.05 -0.02 0.01 -0.02 -0.01 -0.04 0.00 -0.06 0.05 58 6 0.01 -0.06 0.07 -0.01 0.02 -0.07 0.02 -0.05 0.00 59 8 0.04 -0.06 0.07 -0.04 0.03 -0.08 0.00 -0.06 0.00 60 8 -0.02 -0.07 0.09 0.01 0.02 -0.09 0.04 -0.03 0.00 61 6 0.09 -0.04 0.06 -0.08 0.01 -0.06 -0.03 -0.09 -0.01 62 1 0.13 -0.04 0.09 -0.10 0.02 -0.08 -0.05 -0.09 -0.02 63 1 0.10 -0.04 0.07 -0.09 0.01 -0.07 -0.04 -0.08 -0.03 64 1 0.10 -0.01 0.03 -0.08 -0.01 -0.04 -0.03 -0.11 0.01 65 6 -0.01 0.04 -0.04 -0.03 0.01 0.06 -0.03 0.05 -0.01 66 6 -0.02 -0.01 0.05 -0.08 -0.01 0.09 -0.13 0.07 -0.07 67 6 0.00 -0.07 0.05 -0.09 -0.04 0.05 -0.11 0.04 -0.06 68 6 0.04 -0.08 -0.01 -0.07 -0.05 0.03 -0.04 0.05 -0.02 69 6 0.02 -0.01 -0.05 -0.03 -0.02 0.02 -0.01 0.02 -0.01 70 1 0.01 0.04 -0.07 -0.03 0.02 0.07 -0.02 0.11 0.00 71 1 -0.01 -0.07 0.08 -0.08 -0.05 0.03 -0.12 -0.02 -0.07 72 1 0.05 -0.09 -0.04 -0.08 -0.04 0.04 -0.03 0.10 -0.02 73 1 0.04 -0.02 -0.10 -0.02 -0.02 0.00 0.03 0.03 0.02 74 1 -0.05 -0.01 0.10 -0.09 -0.01 0.10 -0.18 0.06 -0.10 75 8 -0.04 0.04 0.02 -0.05 0.01 0.08 -0.09 0.04 -0.05 76 8 0.00 -0.03 0.02 -0.10 -0.01 0.11 -0.13 0.15 -0.06 77 1 -0.02 0.01 0.03 -0.10 0.01 0.13 -0.15 0.17 -0.07 78 8 0.01 -0.13 0.09 -0.13 -0.07 0.06 -0.14 0.07 -0.08 79 1 0.02 -0.13 0.07 -0.14 -0.06 0.08 -0.14 0.12 -0.07 80 8 0.06 -0.13 -0.01 -0.07 -0.07 0.00 -0.02 0.01 -0.01 81 1 0.04 -0.11 0.01 -0.07 -0.06 0.00 -0.02 -0.03 -0.01 82 6 -0.02 0.11 -0.07 0.02 0.04 0.05 0.01 0.02 0.00 83 8 0.02 0.17 -0.12 0.06 0.10 0.05 0.06 0.09 0.02 84 8 -0.04 0.11 -0.04 0.02 0.02 0.04 0.00 -0.05 -0.01 85 6 0.01 0.23 -0.15 0.11 0.14 0.04 0.10 0.08 0.04 86 1 -0.05 0.27 -0.12 0.07 0.16 0.06 0.04 0.07 0.02 87 1 0.04 0.28 -0.20 0.13 0.18 0.05 0.14 0.15 0.05 88 1 0.04 0.20 -0.16 0.15 0.10 0.02 0.15 0.01 0.05 89 6 0.02 -0.07 -0.01 -0.04 -0.03 -0.05 0.06 0.00 0.00 90 1 0.01 -0.09 0.00 -0.04 -0.04 -0.05 0.06 0.00 0.00 91 1 0.02 -0.06 -0.01 -0.04 -0.04 -0.04 0.07 0.02 0.00 92 1 0.02 -0.08 -0.02 -0.04 -0.03 -0.05 0.08 -0.02 0.00 93 19 0.01 -0.02 0.00 0.00 0.01 -0.06 0.05 0.00 0.00 4 5 6 A A A Frequencies -- 16.7188 19.7391 24.4254 Red. masses -- 6.9085 6.2673 6.1419 Frc consts -- 0.0011 0.0014 0.0022 IR Inten -- 1.0627 0.4857 0.1228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.06 -0.02 0.00 0.03 -0.02 -0.01 2 6 -0.01 0.01 0.00 0.01 0.01 -0.04 -0.01 0.00 -0.04 3 6 0.00 0.03 0.01 0.01 0.03 0.00 -0.05 -0.01 -0.02 4 6 0.00 0.04 0.00 0.03 0.07 0.03 -0.03 -0.03 0.02 5 6 -0.02 0.00 0.00 0.06 0.04 0.03 0.01 -0.04 0.02 6 1 0.01 0.04 0.01 -0.02 0.05 0.00 -0.08 -0.01 -0.02 7 1 0.02 0.06 0.02 0.06 0.09 0.05 -0.05 -0.03 0.04 8 1 -0.03 -0.01 0.00 0.08 0.05 0.05 0.01 -0.06 0.04 9 1 -0.02 0.02 -0.02 -0.01 0.01 -0.05 0.01 -0.01 -0.03 10 8 -0.03 -0.02 0.01 0.03 -0.03 -0.03 0.02 0.00 -0.05 11 8 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.02 0.03 -0.07 12 8 0.02 0.02 0.02 0.05 0.01 -0.02 -0.06 0.00 -0.05 13 1 -0.01 0.03 0.00 0.02 0.00 -0.04 -0.04 -0.03 -0.03 14 8 -0.01 0.07 -0.03 -0.01 0.11 0.03 -0.03 -0.04 0.04 15 1 -0.02 0.06 -0.04 0.00 0.12 0.05 -0.02 -0.04 0.05 16 6 -0.08 -0.10 0.02 0.06 -0.09 0.00 0.09 -0.02 -0.02 17 8 -0.06 -0.10 0.03 0.14 -0.06 0.03 0.05 -0.09 0.02 18 8 -0.15 -0.16 0.00 -0.01 -0.16 -0.03 0.18 0.03 -0.06 19 6 0.00 -0.08 0.06 0.22 -0.03 0.06 -0.07 -0.10 0.06 20 1 0.01 -0.03 0.03 0.23 0.05 0.07 -0.08 -0.18 0.10 21 1 0.00 -0.11 0.09 0.27 -0.07 0.08 -0.09 -0.10 0.07 22 1 0.04 -0.07 0.09 0.24 -0.04 0.07 -0.12 -0.04 0.05 23 6 -0.02 -0.01 0.01 0.00 -0.04 -0.04 0.03 0.02 -0.02 24 6 0.00 0.03 0.01 -0.02 0.01 -0.01 -0.04 0.02 0.01 25 6 0.01 0.02 0.04 -0.01 0.00 0.02 -0.03 0.02 0.00 26 6 0.00 0.00 0.05 -0.01 -0.01 0.00 -0.01 0.02 -0.05 27 6 -0.01 -0.01 0.03 0.00 -0.02 -0.03 0.01 0.02 -0.06 28 1 -0.02 -0.02 0.02 0.00 -0.06 -0.02 0.05 0.02 -0.01 29 1 0.02 0.04 0.05 -0.02 0.02 0.03 -0.07 0.02 0.01 30 1 -0.01 -0.01 0.07 0.00 -0.03 0.02 0.02 0.03 -0.06 31 1 -0.02 -0.03 0.03 0.00 -0.04 -0.04 0.03 0.03 -0.08 32 1 0.00 0.04 0.01 -0.03 0.04 -0.03 -0.07 0.02 -0.01 33 8 -0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.02 0.01 34 8 0.00 0.06 0.01 -0.02 0.01 0.00 -0.06 0.03 0.06 35 8 0.00 0.01 0.04 -0.01 -0.02 0.04 0.00 0.01 0.04 36 1 0.00 0.00 0.04 0.00 0.01 0.04 -0.02 -0.02 0.08 37 8 0.01 0.02 0.07 -0.02 0.01 0.00 -0.05 0.01 -0.09 38 1 0.02 0.03 0.09 -0.01 0.02 0.04 -0.05 0.02 -0.09 39 6 -0.04 -0.03 -0.02 0.00 -0.06 -0.07 0.06 0.03 -0.02 40 8 -0.06 -0.06 -0.01 -0.01 -0.09 -0.06 0.15 0.04 -0.04 41 8 -0.03 -0.02 -0.04 0.01 -0.04 -0.10 0.01 0.02 -0.02 42 6 0.01 0.06 -0.05 -0.03 0.01 0.05 -0.03 -0.01 0.05 43 6 -0.02 0.01 0.01 -0.02 0.04 0.01 -0.03 -0.02 0.06 44 6 -0.01 -0.03 0.02 -0.02 0.07 0.01 -0.05 -0.05 0.07 45 6 -0.01 -0.01 0.02 -0.01 0.05 0.01 -0.05 -0.04 0.09 46 6 0.00 0.03 -0.02 -0.02 0.03 0.03 -0.03 -0.01 0.06 47 1 0.03 0.03 -0.08 -0.04 0.03 0.06 -0.02 -0.02 0.04 48 1 -0.02 -0.05 0.05 0.00 0.09 -0.02 -0.06 -0.05 0.08 49 1 -0.01 -0.04 0.02 -0.02 0.05 0.01 -0.06 -0.07 0.09 50 1 0.00 0.00 -0.04 -0.01 0.05 0.04 -0.01 -0.02 0.04 51 1 -0.05 0.02 0.05 -0.01 0.03 -0.02 -0.03 -0.01 0.07 52 8 -0.01 0.07 -0.01 -0.02 0.01 0.02 -0.03 0.00 0.06 53 8 0.01 -0.02 -0.01 -0.02 0.05 0.03 -0.04 -0.01 0.03 54 8 0.02 -0.05 -0.02 -0.04 0.09 0.04 -0.06 -0.06 0.04 55 1 0.02 -0.07 -0.01 -0.04 0.11 0.03 -0.05 -0.07 0.02 56 8 -0.03 0.01 0.06 0.01 0.04 0.01 -0.06 -0.02 0.13 57 1 -0.05 0.05 0.05 0.04 0.03 0.01 -0.06 0.01 0.13 58 6 0.02 0.12 -0.09 -0.03 -0.01 0.06 -0.02 0.02 0.05 59 8 0.02 0.18 -0.08 -0.01 -0.02 0.06 0.01 0.07 0.06 60 8 0.03 0.10 -0.13 -0.05 -0.02 0.07 -0.03 -0.01 0.03 61 6 0.01 0.22 -0.03 0.03 0.00 0.06 0.05 0.12 0.09 62 1 0.02 0.28 -0.02 0.04 -0.01 0.07 0.08 0.16 0.11 63 1 -0.01 0.19 0.02 0.04 0.00 0.06 0.05 0.09 0.14 64 1 0.02 0.22 -0.06 0.02 0.03 0.04 0.06 0.15 0.04 65 6 0.02 -0.05 0.01 -0.02 0.02 0.00 -0.03 -0.02 -0.03 66 6 0.05 -0.07 0.05 0.02 0.01 0.04 0.01 -0.01 -0.04 67 6 0.04 -0.06 0.03 0.03 0.01 0.04 0.03 0.00 -0.01 68 6 0.01 -0.07 0.01 0.01 0.01 0.02 0.02 0.00 0.00 69 6 0.00 -0.04 -0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 70 1 0.01 -0.07 0.02 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 71 1 0.05 -0.04 0.03 0.02 0.03 0.06 0.01 0.00 0.01 72 1 0.01 -0.09 0.00 0.01 -0.01 0.01 0.04 0.00 -0.02 73 1 -0.01 -0.05 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.00 74 1 0.07 -0.06 0.07 0.03 0.01 0.05 0.00 -0.01 -0.05 75 8 0.05 -0.04 0.04 0.00 0.03 0.02 -0.03 -0.02 -0.04 76 8 0.04 -0.11 0.05 0.03 -0.02 0.02 0.03 -0.01 -0.07 77 1 0.06 -0.11 0.07 0.03 -0.02 0.02 0.02 -0.02 -0.10 78 8 0.04 -0.08 0.05 0.05 -0.01 0.05 0.06 0.01 -0.01 79 1 0.03 -0.11 0.05 0.06 -0.02 0.04 0.07 0.01 -0.03 80 8 0.00 -0.06 -0.01 0.01 0.01 0.02 0.04 0.01 0.03 81 1 0.00 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.04 82 6 0.04 -0.02 0.00 -0.06 0.04 -0.01 -0.04 -0.03 -0.03 83 8 0.10 0.07 -0.03 -0.13 -0.07 -0.02 0.02 0.07 -0.07 84 8 0.01 -0.06 0.01 -0.05 0.12 0.00 -0.09 -0.10 -0.01 85 6 0.13 0.13 -0.05 -0.19 -0.08 -0.02 0.02 0.09 -0.08 86 1 0.05 0.16 -0.03 -0.11 -0.09 -0.01 -0.09 0.10 -0.08 87 1 0.18 0.21 -0.07 -0.25 -0.19 -0.02 0.08 0.19 -0.12 88 1 0.19 0.06 -0.05 -0.27 0.01 -0.03 0.08 0.01 -0.05 89 6 -0.08 -0.08 -0.03 -0.01 -0.11 -0.09 0.20 0.06 -0.04 90 1 -0.10 -0.11 -0.03 -0.02 -0.14 -0.08 0.26 0.07 -0.05 91 1 -0.08 -0.08 -0.03 -0.01 -0.10 -0.09 0.19 0.06 -0.09 92 1 -0.08 -0.08 -0.07 -0.01 -0.11 -0.12 0.20 0.05 0.01 93 19 0.01 0.04 -0.06 0.00 0.02 -0.09 -0.02 0.01 -0.01 7 8 9 A A A Frequencies -- 28.0283 31.6294 35.1600 Red. masses -- 5.0780 4.6765 4.9068 Frc consts -- 0.0024 0.0028 0.0036 IR Inten -- 1.3199 4.5106 0.3042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.02 0.00 0.02 2 6 0.02 0.01 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.03 3 6 0.01 0.00 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.02 4 6 0.01 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.02 0.02 5 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.02 6 1 0.02 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.03 7 1 0.01 -0.01 0.00 -0.04 -0.07 -0.02 -0.01 -0.02 0.01 8 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 9 1 0.02 0.01 0.01 -0.01 -0.05 -0.03 0.00 -0.01 0.03 10 8 0.01 0.02 0.00 -0.03 -0.07 0.00 -0.02 -0.01 0.03 11 8 0.02 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.04 12 8 0.00 0.01 0.00 -0.03 -0.04 0.03 -0.01 -0.02 0.02 13 1 0.01 0.01 0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.02 14 8 0.02 -0.01 -0.01 -0.01 -0.08 0.02 -0.01 -0.02 0.02 15 1 0.01 -0.01 -0.02 0.01 -0.10 0.04 -0.01 -0.02 0.02 16 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.04 0.00 0.03 17 8 -0.05 -0.05 0.01 0.10 0.11 -0.05 -0.01 0.03 0.01 18 8 0.05 0.03 0.00 -0.15 -0.10 0.03 -0.08 -0.03 0.04 19 6 -0.12 -0.06 0.04 0.26 0.13 -0.13 0.04 0.04 -0.01 20 1 -0.12 -0.11 0.03 0.27 0.25 -0.13 0.05 0.07 -0.02 21 1 -0.15 -0.06 0.05 0.35 0.15 -0.18 0.06 0.04 -0.02 22 1 -0.13 -0.01 0.05 0.29 0.00 -0.16 0.06 0.00 -0.02 23 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.03 24 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 25 6 0.02 0.01 0.01 0.02 0.00 -0.04 0.00 -0.01 0.03 26 6 0.01 0.01 0.02 0.02 0.00 -0.05 0.00 0.00 0.03 27 6 0.02 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 28 1 0.01 0.00 0.01 0.02 0.05 -0.01 0.01 -0.02 0.05 29 1 0.02 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.01 0.03 30 1 0.01 0.01 0.02 0.04 0.02 -0.07 0.00 0.00 0.02 31 1 0.01 0.01 0.01 0.01 0.01 -0.03 -0.01 0.00 0.03 32 1 0.02 0.01 0.01 -0.02 -0.03 -0.01 0.02 -0.02 0.05 33 8 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.05 34 8 0.02 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 35 8 0.01 0.00 0.01 0.03 0.03 -0.04 0.00 -0.01 0.03 36 1 0.01 -0.01 0.01 0.02 0.01 -0.03 -0.01 -0.02 0.03 37 8 0.02 0.01 0.02 0.01 -0.04 -0.07 -0.01 -0.01 0.02 38 1 0.02 0.02 0.02 0.02 -0.05 -0.09 -0.01 -0.01 0.01 39 6 0.02 0.00 0.01 0.00 0.04 0.03 0.05 -0.01 0.02 40 8 0.03 0.00 0.00 0.02 0.07 0.02 0.20 0.01 0.00 41 8 0.01 0.00 0.00 -0.02 0.03 0.05 -0.03 -0.02 0.01 42 6 0.04 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 -0.06 43 6 0.02 -0.03 -0.03 -0.01 -0.01 0.01 0.00 0.02 0.00 44 6 0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.00 45 6 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.03 0.00 46 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.02 47 1 0.05 -0.02 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.08 48 1 0.00 -0.03 -0.03 -0.02 -0.02 0.01 0.01 -0.03 0.03 49 1 -0.01 -0.02 0.00 -0.02 0.00 0.01 0.01 -0.05 0.00 50 1 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.05 -0.04 51 1 0.01 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.03 0.03 52 8 0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.05 -0.02 53 8 0.02 -0.04 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.02 54 8 0.00 -0.03 -0.03 -0.01 -0.02 0.01 -0.01 -0.04 -0.03 55 1 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.02 56 8 0.00 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.03 0.02 57 1 -0.01 0.00 0.01 -0.04 0.01 0.01 0.01 -0.01 0.02 58 6 0.05 0.03 -0.03 0.01 0.02 0.01 -0.01 0.04 -0.08 59 8 0.09 0.10 -0.01 0.04 0.07 0.02 -0.06 0.02 -0.09 60 8 0.03 0.00 -0.05 -0.01 -0.01 -0.01 0.03 0.07 -0.09 61 6 0.16 0.19 0.04 0.11 0.15 0.06 -0.17 -0.08 -0.12 62 1 0.19 0.24 0.07 0.14 0.18 0.09 -0.21 -0.08 -0.15 63 1 0.17 0.15 0.12 0.13 0.12 0.13 -0.21 -0.05 -0.17 64 1 0.16 0.25 -0.02 0.11 0.21 0.00 -0.16 -0.16 -0.05 65 6 0.00 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 66 6 -0.11 0.01 0.02 -0.03 0.00 -0.02 0.02 0.00 0.03 67 6 -0.09 -0.05 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.02 68 6 -0.01 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 69 6 0.02 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.02 70 1 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 71 1 -0.10 -0.09 0.00 -0.03 -0.03 -0.01 0.02 0.02 0.02 72 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.01 73 1 0.06 -0.02 -0.05 0.00 -0.01 0.00 0.01 0.01 -0.03 74 1 -0.16 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.01 0.06 75 8 -0.07 0.04 0.01 -0.02 -0.01 -0.01 0.02 0.03 0.02 76 8 -0.11 0.06 0.03 -0.03 0.02 -0.02 0.02 -0.04 0.03 77 1 -0.13 0.11 0.04 -0.03 0.02 -0.02 0.03 -0.04 0.04 78 8 -0.14 -0.07 0.01 -0.03 0.00 -0.02 0.02 -0.02 0.03 79 1 -0.14 -0.03 0.02 -0.03 0.01 -0.02 0.01 -0.04 0.03 80 8 0.02 -0.12 -0.02 0.01 -0.02 0.01 -0.01 0.00 -0.03 81 1 0.01 -0.14 0.00 0.01 -0.04 0.01 -0.02 0.05 -0.01 82 6 -0.01 0.05 -0.02 0.00 -0.01 0.00 -0.02 0.05 -0.02 83 8 -0.10 -0.09 0.02 0.01 0.00 0.00 -0.06 -0.01 -0.03 84 8 0.04 0.15 -0.04 -0.01 -0.03 0.00 0.00 0.11 -0.02 85 6 -0.14 -0.13 0.03 0.01 -0.01 0.01 -0.09 0.00 -0.04 86 1 0.01 -0.15 0.03 0.00 -0.01 0.00 -0.03 0.00 -0.03 87 1 -0.22 -0.27 0.07 0.02 0.01 0.01 -0.13 -0.07 -0.05 88 1 -0.23 -0.01 0.01 0.02 -0.02 0.01 -0.14 0.06 -0.06 89 6 0.04 0.01 0.00 0.02 0.09 0.04 0.30 0.02 -0.03 90 1 0.05 0.01 0.00 0.03 0.11 0.03 0.41 0.03 -0.03 91 1 0.04 0.01 -0.01 0.01 0.08 0.04 0.27 0.02 -0.13 92 1 0.04 0.00 0.01 0.01 0.09 0.07 0.30 0.01 0.06 93 19 0.02 0.01 0.00 -0.02 -0.03 0.03 -0.02 0.01 0.01 10 11 12 A A A Frequencies -- 41.0998 48.8830 61.9610 Red. masses -- 5.4588 7.9860 7.4309 Frc consts -- 0.0054 0.0112 0.0168 IR Inten -- 2.7370 2.0767 3.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.02 0.02 -0.01 0.00 -0.03 -0.03 2 6 0.02 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 -0.04 3 6 0.03 0.00 -0.02 0.07 0.06 0.00 0.02 0.00 -0.02 4 6 0.03 -0.01 -0.03 0.08 0.14 -0.02 0.02 0.03 -0.03 5 6 0.02 -0.02 -0.03 0.06 0.10 -0.02 0.02 0.01 -0.03 6 1 0.04 0.01 -0.03 0.08 0.11 -0.02 0.02 0.03 -0.03 7 1 0.02 -0.01 -0.03 0.16 0.18 -0.01 0.06 0.05 -0.02 8 1 0.02 -0.01 -0.03 0.08 0.16 -0.03 0.03 0.05 -0.03 9 1 0.02 -0.01 -0.04 -0.08 0.02 -0.06 -0.04 -0.03 -0.08 10 8 0.02 -0.03 -0.03 -0.01 -0.06 -0.01 -0.02 -0.08 -0.03 11 8 0.02 -0.02 -0.02 -0.02 -0.09 0.01 -0.02 -0.05 -0.03 12 8 0.03 0.00 0.01 0.16 0.00 0.06 0.06 -0.03 0.02 13 1 0.04 0.02 0.01 0.15 0.01 0.05 0.07 -0.03 0.03 14 8 0.04 -0.01 -0.04 0.01 0.21 -0.06 -0.01 0.07 -0.05 15 1 0.03 -0.02 -0.05 -0.02 0.28 -0.10 -0.02 0.10 -0.07 16 6 0.03 0.00 -0.03 0.05 0.03 -0.01 0.04 0.00 -0.03 17 8 0.03 0.01 -0.04 0.01 0.00 0.00 0.04 -0.01 -0.03 18 8 0.05 0.02 -0.03 0.11 0.08 -0.02 0.08 0.03 -0.04 19 6 0.02 0.00 -0.05 -0.01 0.00 0.04 0.02 -0.01 -0.03 20 1 0.02 -0.01 -0.04 -0.01 0.00 0.05 0.02 -0.01 0.00 21 1 0.02 0.01 -0.05 -0.01 -0.02 0.06 0.04 -0.01 -0.03 22 1 0.01 -0.01 -0.05 -0.02 0.04 0.05 0.00 -0.01 -0.04 23 6 0.04 0.02 -0.01 -0.02 -0.05 0.00 0.01 -0.02 0.02 24 6 0.00 0.00 0.01 -0.01 -0.08 -0.02 0.00 0.02 0.03 25 6 0.02 0.00 -0.01 -0.01 -0.08 -0.04 0.08 0.00 0.01 26 6 0.04 -0.01 -0.05 -0.01 -0.07 -0.04 0.06 -0.04 0.04 27 6 0.03 0.00 -0.03 -0.02 -0.06 -0.01 0.02 -0.06 0.00 28 1 0.05 0.05 -0.02 -0.02 -0.03 -0.02 0.06 -0.02 0.04 29 1 0.00 0.00 -0.01 -0.01 -0.09 -0.05 0.12 -0.02 -0.01 30 1 0.07 0.01 -0.07 -0.01 -0.05 -0.05 0.05 -0.07 0.07 31 1 0.04 0.01 -0.04 -0.02 -0.05 -0.01 0.03 -0.10 -0.01 32 1 -0.03 -0.01 -0.01 0.00 -0.10 -0.01 -0.06 -0.03 0.02 33 8 0.02 0.01 0.01 -0.02 -0.07 0.00 -0.03 0.02 0.04 34 8 -0.02 0.04 0.05 0.00 -0.08 -0.03 -0.02 0.14 0.09 35 8 0.06 0.00 0.01 -0.01 -0.06 -0.05 0.07 0.07 -0.02 36 1 0.03 -0.04 0.06 0.00 -0.04 -0.06 0.08 0.06 -0.03 37 8 0.01 -0.04 -0.08 -0.01 -0.09 -0.05 0.10 -0.01 0.08 38 1 0.01 -0.04 -0.10 -0.02 -0.09 -0.07 0.10 -0.01 0.10 39 6 0.00 0.03 0.03 -0.01 -0.03 0.03 0.00 -0.03 0.00 40 8 -0.14 0.04 0.04 0.00 0.01 0.02 0.04 -0.05 0.00 41 8 0.06 0.03 0.04 0.00 -0.04 0.06 -0.02 -0.03 -0.01 42 6 0.01 0.00 0.00 -0.04 -0.01 -0.05 0.00 0.10 0.03 43 6 0.00 -0.02 0.06 -0.02 0.03 0.00 -0.04 0.05 -0.03 44 6 -0.01 -0.08 0.07 0.01 0.00 0.00 -0.06 0.10 -0.03 45 6 -0.01 -0.08 0.09 0.02 -0.02 -0.03 -0.07 0.13 0.00 46 6 0.01 -0.03 0.03 -0.02 -0.04 -0.03 -0.04 0.13 0.05 47 1 0.02 -0.02 -0.03 -0.04 -0.01 -0.07 0.00 0.10 0.03 48 1 -0.01 -0.10 0.11 0.03 0.01 0.02 -0.09 0.10 -0.06 49 1 -0.01 -0.14 0.10 0.04 -0.01 -0.03 -0.11 0.14 0.01 50 1 0.03 -0.06 -0.01 -0.04 -0.06 -0.04 -0.06 0.14 0.07 51 1 0.00 0.01 0.11 -0.01 0.03 0.02 -0.07 0.02 -0.05 52 8 0.00 0.02 0.04 -0.03 0.02 -0.02 0.00 0.08 0.00 53 8 0.00 -0.01 0.02 -0.02 0.04 0.02 0.00 -0.01 -0.04 54 8 -0.02 -0.12 0.02 0.00 0.00 -0.01 -0.04 0.11 0.00 55 1 -0.03 -0.09 0.02 0.00 0.02 0.00 -0.03 0.07 -0.02 56 8 -0.03 -0.05 0.16 0.03 -0.03 -0.05 -0.06 0.13 0.01 57 1 -0.03 0.00 0.16 -0.02 -0.04 -0.06 -0.08 0.13 0.00 58 6 0.02 0.05 -0.03 -0.05 0.01 -0.07 0.02 0.11 0.06 59 8 -0.03 0.04 -0.04 -0.03 0.08 -0.06 0.01 0.06 0.05 60 8 0.09 0.09 -0.05 -0.07 -0.04 -0.11 0.07 0.17 0.09 61 6 -0.16 -0.06 -0.06 0.05 0.19 0.01 -0.11 -0.09 -0.03 62 1 -0.20 -0.05 -0.09 0.08 0.23 0.03 -0.14 -0.12 -0.05 63 1 -0.23 -0.04 -0.11 0.10 0.15 0.09 -0.19 -0.04 -0.13 64 1 -0.14 -0.17 0.00 0.04 0.27 -0.05 -0.09 -0.22 0.04 65 6 -0.01 0.03 -0.02 -0.01 0.00 0.02 -0.01 -0.03 -0.03 66 6 0.00 0.01 0.01 0.06 0.00 0.03 -0.09 -0.03 -0.05 67 6 0.02 0.00 0.03 0.03 0.04 0.02 -0.06 -0.07 -0.03 68 6 0.02 -0.01 0.01 -0.02 0.04 0.01 -0.01 -0.07 -0.03 69 6 0.01 0.01 0.00 -0.02 0.03 0.02 -0.01 -0.05 -0.04 70 1 0.00 0.03 -0.05 -0.02 -0.03 0.01 -0.01 0.00 -0.02 71 1 0.00 0.00 0.05 0.05 0.07 0.01 -0.07 -0.10 -0.02 72 1 0.03 -0.01 -0.01 -0.03 0.01 0.02 0.00 -0.05 -0.04 73 1 0.03 0.01 -0.01 -0.04 0.03 0.02 -0.02 -0.05 -0.06 74 1 -0.01 0.01 0.03 0.10 0.01 0.04 -0.13 -0.04 -0.06 75 8 -0.03 0.03 0.00 0.04 0.01 0.03 -0.06 -0.04 -0.04 76 8 0.01 0.01 -0.01 0.05 -0.05 0.04 -0.08 0.03 -0.05 77 1 0.00 0.02 -0.02 0.07 -0.07 0.05 -0.10 0.05 -0.06 78 8 0.04 -0.02 0.04 0.04 0.04 0.02 -0.08 -0.07 -0.03 79 1 0.05 -0.02 0.02 0.03 0.01 0.03 -0.07 -0.04 -0.04 80 8 0.03 -0.02 0.02 -0.04 0.08 0.00 0.01 -0.11 -0.02 81 1 0.02 0.03 0.05 -0.02 0.07 -0.02 -0.01 -0.06 0.03 82 6 -0.05 0.05 -0.03 -0.02 0.02 0.01 0.01 -0.05 -0.02 83 8 -0.08 0.01 -0.06 -0.03 0.02 -0.01 0.03 -0.02 0.00 84 8 -0.05 0.09 -0.02 -0.03 0.03 0.02 0.01 -0.10 -0.03 85 6 -0.13 0.01 -0.07 -0.03 0.04 -0.02 0.06 -0.05 0.02 86 1 -0.10 0.02 -0.06 -0.04 0.05 -0.01 0.02 -0.07 0.00 87 1 -0.15 -0.04 -0.09 -0.04 0.04 -0.04 0.09 0.00 0.04 88 1 -0.17 0.06 -0.06 -0.04 0.05 -0.03 0.09 -0.10 0.04 89 6 -0.22 0.04 0.08 0.02 0.04 0.05 0.05 -0.06 -0.02 90 1 -0.32 0.05 0.08 0.03 0.07 0.04 0.09 -0.07 -0.02 91 1 -0.20 0.03 0.18 0.02 0.04 0.05 0.04 -0.07 -0.06 92 1 -0.21 0.04 0.01 0.03 0.02 0.09 0.04 -0.05 -0.01 93 19 0.05 -0.01 0.02 -0.11 -0.15 0.15 -0.01 -0.10 0.10 13 14 15 A A A Frequencies -- 65.3847 67.0149 74.7775 Red. masses -- 8.0616 6.3460 6.5911 Frc consts -- 0.0203 0.0168 0.0217 IR Inten -- 8.3824 1.6718 2.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.01 0.02 -0.02 2 6 0.07 -0.02 0.10 -0.03 0.01 -0.03 0.02 0.03 -0.02 3 6 0.11 -0.01 0.08 -0.05 0.01 -0.02 -0.01 0.00 -0.03 4 6 0.09 -0.01 0.02 -0.04 0.02 0.00 -0.01 -0.03 -0.02 5 6 0.05 0.00 0.03 -0.02 0.02 0.00 0.00 -0.02 -0.02 6 1 0.15 -0.01 0.07 -0.07 0.01 -0.02 -0.01 -0.02 -0.02 7 1 0.11 -0.01 0.01 -0.04 0.02 0.01 -0.04 -0.04 -0.03 8 1 0.03 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.05 -0.02 9 1 0.04 -0.01 0.10 -0.02 0.01 -0.02 0.04 0.02 0.01 10 8 0.05 -0.02 0.11 -0.02 0.02 -0.03 0.03 0.06 -0.03 11 8 0.07 -0.08 0.12 -0.03 0.03 -0.04 0.01 0.04 -0.03 12 8 0.13 -0.03 0.11 -0.05 0.01 -0.04 -0.04 0.02 -0.06 13 1 0.06 0.03 0.05 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 14 8 0.11 -0.01 0.00 -0.06 0.03 0.01 0.02 -0.06 -0.01 15 1 0.10 -0.02 -0.01 -0.05 0.04 0.02 0.02 -0.07 -0.01 16 6 -0.05 0.04 0.08 0.01 -0.01 -0.02 0.01 -0.02 -0.02 17 8 -0.15 0.02 0.01 0.04 0.00 0.01 0.07 0.00 0.00 18 8 -0.04 0.08 0.14 0.00 -0.02 -0.04 -0.02 -0.06 -0.05 19 6 -0.07 0.04 0.00 0.02 -0.01 0.02 0.00 -0.03 -0.01 20 1 -0.06 0.09 -0.05 0.02 -0.01 0.03 -0.01 -0.08 -0.01 21 1 -0.09 0.03 0.02 0.03 -0.01 0.02 -0.03 -0.01 -0.01 22 1 -0.02 0.02 0.03 0.01 0.00 0.01 -0.02 -0.01 -0.01 23 6 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.02 -0.03 0.01 24 6 0.00 -0.02 -0.07 0.01 0.00 0.00 0.04 -0.05 -0.01 25 6 0.04 -0.02 -0.11 -0.02 0.00 0.01 0.04 -0.04 -0.03 26 6 0.03 -0.03 -0.09 -0.02 0.01 0.03 0.00 0.00 0.10 27 6 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.02 28 1 -0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.01 29 1 0.05 -0.04 -0.12 -0.02 0.01 0.01 0.11 -0.08 -0.07 30 1 0.05 0.04 -0.15 -0.04 -0.01 0.05 -0.14 -0.07 0.18 31 1 -0.06 0.05 0.09 0.00 -0.01 -0.02 0.02 -0.04 0.02 32 1 -0.02 -0.05 -0.08 0.03 0.01 0.01 0.03 -0.07 -0.01 33 8 0.00 0.00 -0.06 -0.01 0.00 0.00 0.03 -0.05 0.00 34 8 -0.01 0.01 -0.03 0.02 -0.04 -0.03 0.04 -0.04 -0.01 35 8 0.04 0.02 -0.12 -0.03 -0.01 0.01 -0.05 0.02 -0.13 36 1 0.04 0.02 -0.13 -0.02 0.00 -0.01 -0.01 0.02 -0.21 37 8 0.03 -0.15 -0.12 -0.01 0.05 0.05 0.10 0.15 0.25 38 1 0.07 -0.16 -0.20 -0.03 0.06 0.07 0.06 0.16 0.32 39 6 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.04 -0.01 0.03 40 8 0.03 -0.02 -0.05 -0.01 0.01 0.00 -0.01 0.02 0.03 41 8 -0.09 0.00 -0.06 -0.01 0.00 0.01 0.10 -0.01 0.05 42 6 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.02 -0.03 0.00 43 6 -0.03 -0.01 0.03 0.01 0.02 0.02 -0.02 -0.04 0.03 44 6 -0.01 0.03 0.01 0.04 -0.01 0.02 0.01 0.00 0.01 45 6 0.00 0.03 -0.02 0.04 -0.02 -0.01 0.02 0.03 -0.06 46 6 0.00 0.02 -0.01 0.02 -0.02 -0.03 0.02 0.00 -0.01 47 1 0.02 -0.02 0.04 -0.01 0.00 -0.03 0.06 -0.06 0.02 48 1 0.01 0.04 0.00 0.05 -0.01 0.04 0.02 0.01 0.00 49 1 0.02 0.06 -0.03 0.07 -0.01 -0.02 0.06 0.11 -0.07 50 1 0.01 0.04 0.00 0.01 -0.03 -0.03 0.00 0.02 0.02 51 1 -0.03 -0.02 0.01 0.01 0.02 0.04 -0.01 -0.05 0.00 52 8 -0.05 -0.05 0.02 0.00 0.02 0.00 -0.04 -0.07 0.02 53 8 -0.06 0.01 0.08 0.01 0.03 0.03 -0.05 -0.02 0.08 54 8 0.00 0.05 0.05 0.04 -0.01 0.01 0.03 0.02 0.05 55 1 0.01 0.02 0.04 0.04 -0.01 0.01 0.04 0.00 0.05 56 8 -0.02 0.02 -0.06 0.03 -0.02 -0.03 -0.03 0.00 -0.17 57 1 -0.05 0.01 -0.07 0.03 -0.03 -0.03 -0.10 -0.06 -0.18 58 6 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.03 0.02 -0.03 59 8 -0.02 0.04 0.00 -0.05 -0.01 -0.05 0.00 0.06 -0.03 60 8 0.02 0.03 -0.01 -0.04 -0.03 -0.06 0.07 0.03 -0.06 61 6 -0.03 0.05 0.02 -0.04 0.01 -0.04 -0.04 0.06 0.00 62 1 -0.03 0.08 0.03 -0.02 0.02 -0.03 -0.05 0.10 0.00 63 1 -0.06 0.03 0.04 -0.04 0.00 -0.02 -0.07 0.05 0.02 64 1 -0.02 0.03 0.00 -0.03 0.01 -0.06 -0.03 0.03 0.00 65 6 -0.06 0.00 0.00 -0.01 0.08 -0.03 -0.05 -0.03 0.02 66 6 -0.07 0.01 -0.03 -0.08 0.05 -0.03 -0.03 0.00 -0.01 67 6 0.00 -0.02 0.06 0.06 -0.05 0.11 -0.01 0.02 0.02 68 6 0.01 -0.02 0.04 0.09 -0.06 0.02 -0.02 0.02 0.05 69 6 -0.03 -0.01 0.03 0.04 0.00 -0.02 -0.04 -0.01 0.06 70 1 -0.04 0.05 -0.02 0.01 0.17 -0.02 -0.03 -0.02 -0.01 71 1 -0.04 -0.02 0.14 -0.03 -0.04 0.26 -0.02 0.02 0.03 72 1 0.03 -0.02 0.02 0.12 -0.08 -0.03 -0.03 0.03 0.05 73 1 -0.03 -0.01 0.02 0.06 0.00 -0.07 -0.04 -0.01 0.08 74 1 -0.13 0.00 -0.04 -0.21 0.04 -0.02 -0.02 -0.01 -0.03 75 8 -0.12 -0.01 -0.03 -0.14 0.06 -0.04 -0.05 -0.03 0.00 76 8 -0.01 0.07 -0.11 0.03 0.17 -0.16 -0.01 0.00 -0.03 77 1 -0.05 0.09 -0.17 -0.06 0.24 -0.25 -0.02 -0.01 -0.05 78 8 0.10 -0.03 0.07 0.23 -0.13 0.16 0.02 0.05 0.01 79 1 0.15 0.00 -0.02 0.31 -0.06 -0.02 0.02 0.05 -0.01 80 8 0.03 -0.02 0.07 0.13 -0.10 0.04 -0.03 0.05 0.06 81 1 0.02 -0.04 0.07 0.10 -0.06 0.09 -0.02 -0.01 0.03 82 6 -0.08 -0.03 0.01 0.03 0.03 0.00 -0.10 -0.03 0.02 83 8 -0.04 0.04 -0.01 0.04 0.02 0.08 -0.07 0.03 -0.05 84 8 -0.12 -0.11 0.02 0.05 -0.03 -0.03 -0.15 -0.06 0.05 85 6 -0.05 0.01 0.00 0.06 -0.10 0.13 -0.11 0.07 -0.08 86 1 -0.17 -0.01 -0.03 0.08 -0.17 0.06 -0.25 0.09 -0.07 87 1 0.01 0.11 -0.03 0.06 -0.10 0.20 -0.05 0.17 -0.16 88 1 0.01 -0.08 0.07 0.06 -0.12 0.18 -0.06 -0.01 -0.03 89 6 0.05 -0.03 -0.08 -0.02 0.01 0.01 0.03 0.05 0.07 90 1 0.12 -0.04 -0.08 -0.02 0.02 0.01 -0.04 0.07 0.06 91 1 0.02 -0.05 -0.14 -0.02 0.01 0.02 0.07 0.12 0.12 92 1 0.02 -0.01 -0.04 -0.02 0.02 0.02 0.09 0.00 0.05 93 19 0.08 0.05 -0.09 -0.07 -0.02 0.03 0.07 -0.04 0.01 16 17 18 A A A Frequencies -- 82.8238 86.2974 87.3374 Red. masses -- 8.5257 6.8353 4.8975 Frc consts -- 0.0345 0.0300 0.0220 IR Inten -- 11.0300 1.2539 2.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 0.01 0.02 0.01 -0.02 0.02 0.01 2 6 0.08 0.01 0.02 0.01 0.02 0.00 0.01 0.03 0.02 3 6 0.08 -0.02 -0.02 0.00 0.02 0.01 0.03 0.03 0.01 4 6 0.07 -0.03 -0.04 0.00 0.01 0.01 0.01 0.00 -0.02 5 6 0.05 -0.01 -0.04 0.01 0.02 0.01 -0.02 -0.02 -0.01 6 1 0.10 -0.05 -0.01 0.00 0.02 0.01 0.06 0.04 0.00 7 1 0.05 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.02 -0.04 -0.06 0.01 0.01 0.02 -0.05 -0.03 -0.04 9 1 0.07 0.02 0.06 0.02 0.02 0.01 -0.01 0.03 0.03 10 8 0.08 0.07 0.00 0.01 0.03 0.00 0.00 0.04 0.02 11 8 0.07 -0.01 0.04 0.01 0.04 0.00 0.01 0.00 0.04 12 8 0.07 -0.01 -0.05 -0.01 0.02 0.00 0.02 0.03 0.05 13 1 0.05 0.00 -0.06 -0.02 0.03 -0.01 0.01 0.06 0.04 14 8 0.11 -0.06 -0.04 0.01 -0.01 0.03 0.04 -0.01 -0.06 15 1 0.10 -0.08 -0.05 0.00 0.00 0.02 0.03 -0.03 -0.08 16 6 0.03 -0.01 0.00 -0.02 0.01 0.01 0.02 0.00 0.01 17 8 0.15 0.03 0.03 -0.08 -0.03 -0.01 0.32 0.14 0.09 18 8 -0.04 -0.08 -0.03 -0.01 0.02 0.02 -0.09 -0.12 -0.04 19 6 -0.06 -0.04 -0.02 0.05 0.02 0.03 -0.21 -0.04 -0.05 20 1 -0.07 -0.20 -0.03 0.06 0.12 0.01 -0.24 -0.45 0.00 21 1 -0.17 0.02 -0.03 0.09 -0.03 0.05 -0.41 0.13 -0.12 22 1 -0.10 0.02 -0.02 0.09 0.00 0.05 -0.36 0.06 -0.10 23 6 0.06 -0.01 0.04 0.02 0.05 -0.01 -0.03 0.02 -0.01 24 6 0.02 -0.01 0.06 0.04 0.05 -0.04 -0.01 0.02 -0.02 25 6 -0.01 -0.01 0.09 0.07 0.05 -0.07 0.00 0.02 -0.02 26 6 0.02 -0.01 0.00 0.05 0.04 0.00 -0.01 0.01 -0.01 27 6 0.05 0.00 0.02 0.03 0.04 0.00 -0.02 0.02 0.02 28 1 0.07 -0.01 0.04 0.02 0.04 0.00 -0.03 0.01 -0.01 29 1 -0.06 0.02 0.11 0.12 0.02 -0.10 0.01 0.02 -0.03 30 1 0.08 0.01 -0.02 -0.01 0.03 0.02 0.00 0.03 -0.03 31 1 0.05 0.02 0.02 0.02 0.03 0.00 -0.04 0.03 0.04 32 1 0.06 0.03 0.07 0.04 0.02 -0.03 -0.01 0.01 -0.02 33 8 0.03 -0.02 0.05 0.02 0.07 -0.02 -0.01 0.02 -0.02 34 8 0.04 -0.07 0.00 0.03 0.04 -0.03 -0.01 0.03 -0.01 35 8 0.02 -0.06 0.13 0.05 0.11 -0.11 0.00 0.02 -0.03 36 1 0.03 0.00 0.14 0.04 0.05 -0.11 -0.01 0.00 -0.02 37 8 -0.05 -0.05 -0.08 0.11 0.07 0.07 0.00 -0.01 -0.02 38 1 -0.04 -0.05 -0.08 0.11 0.07 0.08 0.01 -0.02 -0.03 39 6 0.07 0.00 0.05 -0.03 0.02 -0.05 -0.05 0.00 -0.03 40 8 -0.01 0.00 0.06 0.04 -0.04 -0.06 0.02 -0.02 -0.03 41 8 0.13 0.00 0.06 -0.14 0.02 -0.09 -0.11 0.00 -0.04 42 6 -0.04 0.04 -0.01 0.03 0.01 0.02 0.01 -0.01 0.00 43 6 -0.02 0.06 -0.01 0.02 -0.02 0.08 0.00 -0.02 0.00 44 6 0.01 0.10 -0.01 0.05 -0.06 0.08 0.00 -0.03 0.00 45 6 0.03 0.04 -0.02 0.05 -0.03 0.04 -0.01 -0.01 0.01 46 6 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 -0.01 47 1 -0.07 0.07 -0.01 0.02 0.04 0.04 0.02 -0.01 0.01 48 1 0.05 0.15 -0.04 0.05 -0.08 0.12 -0.02 -0.05 0.01 49 1 0.02 0.03 -0.02 0.09 -0.04 0.03 -0.01 -0.02 0.01 50 1 -0.05 -0.01 0.00 0.09 0.00 -0.03 0.02 0.01 -0.01 51 1 -0.05 0.04 -0.03 0.00 -0.01 0.12 0.01 -0.01 0.01 52 8 -0.01 0.07 0.00 0.02 0.03 0.05 0.00 -0.02 0.00 53 8 0.01 0.02 0.02 0.05 -0.05 0.05 -0.01 -0.01 0.00 54 8 -0.02 0.15 0.04 0.07 -0.09 0.06 0.01 -0.05 -0.01 55 1 -0.02 0.12 0.01 0.07 -0.08 0.07 0.00 -0.04 -0.01 56 8 0.10 0.03 -0.02 -0.01 -0.02 0.05 -0.03 -0.01 0.02 57 1 0.12 0.02 -0.01 -0.10 0.01 0.02 -0.03 0.01 0.02 58 6 -0.11 0.00 -0.04 -0.05 -0.05 -0.01 0.02 -0.01 0.01 59 8 -0.17 -0.04 -0.06 -0.14 -0.12 -0.03 0.03 0.00 0.01 60 8 -0.12 -0.04 -0.07 -0.06 -0.07 -0.02 0.02 0.00 0.02 61 6 -0.07 0.06 -0.03 -0.01 0.00 0.01 0.02 -0.01 0.01 62 1 -0.03 0.06 0.00 0.02 0.00 0.04 0.02 -0.02 0.01 63 1 -0.01 0.04 0.03 0.07 -0.03 0.08 0.02 -0.01 0.00 64 1 -0.08 0.15 -0.08 -0.03 0.11 -0.05 0.02 -0.02 0.02 65 6 0.00 -0.05 -0.01 0.04 -0.04 0.01 -0.01 0.01 0.00 66 6 -0.06 -0.04 -0.03 -0.01 -0.01 -0.02 0.01 0.01 0.01 67 6 -0.05 -0.06 -0.04 -0.01 -0.02 -0.04 0.01 0.01 0.01 68 6 0.01 -0.05 0.00 0.06 -0.01 0.03 -0.01 0.01 0.00 69 6 0.00 -0.04 0.00 0.06 -0.04 0.04 -0.01 0.01 0.00 70 1 0.01 -0.05 -0.02 0.06 -0.04 -0.02 -0.01 0.01 0.01 71 1 -0.05 -0.12 -0.06 0.00 -0.10 -0.09 0.01 0.03 0.02 72 1 0.03 -0.01 -0.01 0.08 0.05 0.02 -0.01 0.00 0.00 73 1 -0.03 -0.05 -0.02 0.07 -0.03 0.05 0.00 0.01 0.01 74 1 -0.09 -0.05 -0.05 -0.04 -0.02 -0.05 0.02 0.01 0.01 75 8 -0.01 -0.05 -0.02 0.04 -0.04 0.00 0.00 0.01 0.00 76 8 -0.07 0.01 -0.01 -0.03 0.05 0.02 0.01 -0.01 0.00 77 1 -0.07 0.02 -0.02 -0.03 0.06 0.02 0.02 -0.01 0.00 78 8 -0.11 -0.02 -0.06 -0.10 0.04 -0.08 0.03 0.00 0.02 79 1 -0.12 0.01 -0.03 -0.12 0.07 -0.02 0.03 0.00 0.01 80 8 0.04 -0.09 0.02 0.10 -0.04 0.06 -0.02 0.02 -0.01 81 1 0.01 -0.06 0.06 0.07 -0.03 0.11 -0.01 0.01 -0.02 82 6 -0.02 -0.06 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 83 8 0.01 -0.01 -0.05 -0.01 -0.02 -0.07 0.00 0.00 0.01 84 8 -0.06 -0.10 0.01 -0.02 0.02 0.02 0.01 0.02 0.00 85 6 -0.02 -0.01 -0.06 -0.07 0.04 -0.11 0.00 0.00 0.01 86 1 -0.14 -0.01 -0.08 -0.09 0.08 -0.07 0.03 0.00 0.02 87 1 0.05 0.09 -0.11 -0.07 0.03 -0.17 -0.01 -0.02 0.03 88 1 0.04 -0.09 0.00 -0.09 0.06 -0.11 -0.01 0.02 0.00 89 6 -0.03 0.01 0.09 -0.06 -0.12 -0.12 -0.01 -0.06 -0.07 90 1 -0.12 0.01 0.09 0.07 -0.16 -0.11 0.10 -0.07 -0.07 91 1 0.00 0.05 0.16 -0.14 -0.25 -0.21 -0.06 -0.14 -0.15 92 1 0.01 -0.01 0.03 -0.18 -0.01 -0.09 -0.08 0.01 -0.02 93 19 -0.11 0.17 0.02 -0.13 -0.01 0.08 0.00 -0.03 0.05 19 20 21 A A A Frequencies -- 93.9204 94.0782 98.0214 Red. masses -- 8.3103 5.9434 6.4598 Frc consts -- 0.0432 0.0310 0.0366 IR Inten -- 3.9991 1.9864 5.2228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.01 -0.04 -0.16 0.01 0.05 -0.01 -0.01 2 6 -0.09 -0.08 -0.02 0.00 0.00 -0.04 0.07 0.01 0.01 3 6 -0.05 -0.02 0.02 0.04 0.09 0.06 0.09 0.01 0.00 4 6 -0.04 0.06 0.02 0.00 -0.03 0.01 0.07 -0.04 -0.02 5 6 -0.05 -0.02 0.02 -0.05 -0.17 0.02 0.05 -0.05 -0.02 6 1 -0.06 0.02 0.01 0.10 0.21 0.01 0.12 0.03 -0.01 7 1 0.08 0.13 0.07 -0.02 0.00 0.11 0.02 -0.06 -0.03 8 1 -0.02 0.05 0.02 -0.05 -0.19 0.04 0.03 -0.08 -0.03 9 1 -0.10 -0.08 -0.10 -0.01 0.01 -0.16 0.06 0.02 0.02 10 8 -0.12 -0.17 0.01 -0.04 -0.14 0.01 0.07 0.02 0.01 11 8 -0.07 -0.06 0.01 0.00 0.05 -0.04 0.06 0.00 0.00 12 8 0.02 -0.06 0.06 0.04 0.09 0.24 0.08 0.02 0.03 13 1 -0.03 -0.04 0.02 -0.04 0.22 0.18 0.04 0.07 0.00 14 8 -0.16 0.20 -0.07 0.07 0.00 -0.17 0.15 -0.09 -0.05 15 1 -0.15 0.24 -0.06 0.06 -0.14 -0.18 0.14 -0.15 -0.06 16 6 0.03 0.00 0.00 0.04 -0.03 0.00 0.02 -0.01 0.00 17 8 0.13 0.07 0.01 0.01 0.00 -0.06 -0.03 -0.03 -0.03 18 8 0.08 0.04 0.00 0.13 0.07 0.05 0.03 0.00 0.02 19 6 -0.09 -0.01 -0.06 0.05 -0.01 -0.16 0.04 -0.01 -0.03 20 1 -0.11 -0.16 0.02 0.04 0.02 -0.11 0.05 0.04 -0.07 21 1 -0.11 0.08 -0.12 0.11 0.05 -0.22 0.04 -0.03 -0.02 22 1 -0.19 0.00 -0.12 0.02 -0.10 -0.20 0.09 -0.03 -0.01 23 6 -0.01 0.00 0.06 -0.01 0.00 -0.03 0.02 -0.02 0.00 24 6 0.00 -0.06 0.03 0.00 0.06 -0.01 -0.02 -0.03 0.00 25 6 0.06 -0.04 -0.07 -0.04 0.04 0.09 0.03 -0.03 -0.06 26 6 0.03 -0.05 0.01 -0.03 0.03 0.07 0.01 -0.01 0.03 27 6 -0.01 -0.05 0.02 0.00 0.01 0.00 0.02 -0.01 0.01 28 1 0.02 0.02 0.06 -0.03 0.00 -0.04 0.02 -0.01 -0.01 29 1 0.12 -0.13 -0.14 -0.06 0.11 0.14 0.09 -0.08 -0.10 30 1 -0.02 -0.06 0.02 -0.03 -0.02 0.11 -0.08 -0.05 0.07 31 1 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 32 1 -0.01 -0.13 0.05 0.03 0.13 -0.02 -0.06 -0.07 -0.02 33 8 -0.04 0.00 0.09 0.02 0.00 -0.06 0.00 -0.02 0.01 34 8 0.01 -0.04 0.03 0.01 0.01 -0.04 -0.04 0.03 0.05 35 8 0.04 0.09 -0.16 -0.04 -0.06 0.14 0.00 0.05 -0.12 36 1 0.04 0.03 -0.18 -0.04 -0.01 0.14 -0.01 -0.01 -0.15 37 8 0.10 -0.04 0.08 -0.04 0.11 0.08 0.09 0.07 0.13 38 1 0.10 -0.05 0.06 -0.05 0.12 0.15 0.06 0.08 0.17 39 6 0.00 0.00 0.07 -0.04 0.01 -0.02 0.02 -0.01 0.01 40 8 -0.01 0.02 0.07 0.01 0.03 -0.03 -0.01 -0.01 0.01 41 8 0.03 0.01 0.06 -0.09 -0.01 0.00 0.06 -0.01 0.01 42 6 -0.01 0.00 0.02 0.01 -0.01 -0.01 -0.05 0.02 0.01 43 6 0.01 0.00 0.05 0.01 -0.01 -0.01 -0.05 0.01 -0.02 44 6 0.01 -0.03 0.05 0.02 0.01 -0.02 -0.08 -0.07 0.00 45 6 0.01 -0.01 0.02 0.02 0.00 -0.01 -0.09 -0.02 0.02 46 6 0.00 -0.03 0.03 0.02 0.01 -0.03 -0.05 0.00 0.02 47 1 -0.04 0.02 0.01 0.02 0.00 0.01 -0.07 0.04 0.01 48 1 0.01 -0.04 0.07 0.03 0.03 -0.03 -0.11 -0.11 0.04 49 1 0.04 0.03 0.01 0.01 -0.03 -0.01 -0.09 -0.01 0.02 50 1 -0.02 -0.03 0.03 0.04 0.01 -0.04 -0.06 -0.01 0.02 51 1 -0.01 0.01 0.07 0.01 -0.01 -0.02 -0.04 0.03 0.02 52 8 0.02 0.04 0.03 -0.01 -0.03 -0.01 -0.03 0.04 0.00 53 8 0.03 -0.02 0.01 -0.01 0.01 0.02 -0.04 0.01 -0.08 54 8 0.03 -0.04 0.03 0.01 0.03 0.00 -0.06 -0.12 -0.07 55 1 0.02 -0.03 0.05 0.01 0.02 -0.01 -0.07 -0.09 -0.06 56 8 -0.02 -0.03 -0.04 0.04 0.01 0.02 -0.13 -0.01 0.03 57 1 -0.15 -0.04 -0.07 0.12 0.01 0.04 -0.26 0.03 0.00 58 6 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 -0.07 -0.02 0.03 59 8 -0.05 -0.03 0.01 -0.04 -0.05 -0.03 -0.05 -0.05 0.03 60 8 -0.06 -0.04 0.01 0.00 -0.02 -0.03 -0.10 -0.03 0.05 61 6 0.00 0.00 0.02 0.01 0.01 -0.01 0.03 0.01 0.04 62 1 0.01 -0.01 0.03 0.03 0.02 0.01 0.06 -0.01 0.05 63 1 0.03 -0.01 0.03 0.05 0.00 0.03 0.09 0.00 0.06 64 1 -0.01 0.04 0.00 0.00 0.07 -0.04 0.02 0.09 0.01 65 6 0.04 -0.01 0.00 -0.01 -0.01 0.01 -0.05 0.04 -0.03 66 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 67 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.02 0.01 68 6 0.04 -0.01 0.00 0.00 0.00 0.01 -0.07 0.01 -0.05 69 6 0.04 -0.01 0.00 0.00 0.00 0.01 -0.06 0.03 -0.06 70 1 0.04 -0.01 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 71 1 0.01 -0.04 -0.05 -0.01 0.00 0.01 0.01 0.10 0.05 72 1 0.06 0.02 -0.01 0.00 0.00 0.01 -0.09 -0.05 -0.04 73 1 0.04 -0.01 0.01 -0.01 0.00 0.01 -0.04 0.03 -0.06 74 1 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.06 0.02 0.06 75 8 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.04 0.04 -0.01 76 8 0.00 0.03 0.01 -0.01 0.00 0.00 0.03 -0.08 -0.02 77 1 0.00 0.04 0.01 -0.01 0.00 -0.01 0.04 -0.10 -0.01 78 8 -0.04 0.01 -0.04 0.00 0.00 0.01 0.08 -0.04 0.05 79 1 -0.05 0.03 -0.01 0.00 0.01 0.00 0.09 -0.09 0.01 80 8 0.07 -0.02 0.03 0.00 0.00 0.01 -0.10 0.05 -0.08 81 1 0.05 0.00 0.06 0.00 -0.02 0.00 -0.08 0.06 -0.10 82 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.04 -0.02 83 8 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 84 8 0.05 0.05 -0.01 -0.03 -0.03 0.02 0.07 0.06 -0.07 85 6 0.01 0.01 -0.03 -0.02 0.00 -0.01 0.08 -0.02 0.09 86 1 0.10 0.04 0.01 -0.10 0.00 -0.02 0.27 -0.03 0.10 87 1 -0.04 -0.07 -0.02 0.01 0.06 -0.03 0.00 -0.14 0.20 88 1 -0.03 0.09 -0.09 0.00 -0.05 0.03 0.03 0.09 -0.01 89 6 0.04 0.04 0.08 0.00 0.04 -0.01 0.02 0.00 0.01 90 1 0.00 0.05 0.08 0.11 0.08 -0.03 -0.05 -0.01 0.02 91 1 0.07 0.10 0.10 -0.05 -0.04 -0.07 0.05 0.06 0.05 92 1 0.09 0.00 0.07 -0.07 0.09 0.08 0.06 -0.04 -0.03 93 19 0.00 0.14 -0.19 0.01 0.01 -0.01 -0.07 0.10 0.02 22 23 24 A A A Frequencies -- 100.0304 108.2131 109.9096 Red. masses -- 6.0923 2.5753 2.9722 Frc consts -- 0.0359 0.0178 0.0212 IR Inten -- 0.4855 4.1200 5.9374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 2 6 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 3 6 -0.03 0.00 0.01 0.00 0.03 0.02 0.02 0.02 -0.01 4 6 -0.03 -0.01 0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.01 5 6 -0.03 -0.05 0.01 -0.01 -0.03 0.02 0.00 -0.02 -0.01 6 1 -0.03 0.03 0.00 0.02 0.05 0.02 0.03 0.02 -0.01 7 1 -0.02 0.01 0.04 -0.04 -0.03 0.03 0.00 -0.01 -0.01 8 1 -0.02 -0.04 0.02 -0.01 -0.03 0.02 0.00 -0.03 -0.01 9 1 0.00 -0.03 -0.07 0.00 0.01 -0.02 0.00 0.02 0.01 10 8 -0.04 -0.07 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.01 11 8 -0.01 0.04 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.00 12 8 -0.02 0.00 0.03 0.00 0.03 0.06 0.01 0.02 0.00 13 1 -0.03 0.01 0.02 -0.03 0.07 0.04 0.00 0.03 0.00 14 8 -0.04 0.02 -0.03 0.03 -0.04 0.00 0.04 -0.02 -0.03 15 1 -0.03 0.00 -0.03 0.04 -0.09 0.01 0.03 -0.04 -0.04 16 6 0.01 -0.02 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.01 17 8 0.00 -0.01 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 18 8 0.06 0.03 0.00 -0.01 0.00 0.03 0.02 0.00 -0.02 19 6 0.04 0.00 -0.03 -0.02 0.00 -0.02 0.04 0.00 0.00 20 1 0.04 0.03 0.00 -0.02 -0.01 -0.02 0.04 0.03 -0.01 21 1 0.09 0.01 -0.06 -0.03 0.02 -0.04 0.05 -0.02 0.01 22 1 0.03 -0.04 -0.06 -0.03 -0.01 -0.03 0.05 -0.01 0.00 23 6 0.09 0.07 0.10 0.00 0.01 0.00 -0.01 -0.02 -0.01 24 6 0.01 0.00 0.09 -0.02 -0.02 0.00 -0.01 -0.03 -0.01 25 6 0.00 0.03 0.00 -0.04 -0.01 -0.02 -0.03 -0.03 0.00 26 6 0.01 0.05 -0.04 -0.04 0.02 -0.02 -0.03 -0.01 0.00 27 6 0.04 0.06 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 28 1 0.16 0.06 0.15 0.00 0.00 0.01 -0.02 -0.02 -0.02 29 1 -0.02 -0.02 -0.04 -0.05 -0.02 -0.02 -0.03 -0.03 0.00 30 1 0.05 0.08 -0.07 -0.04 0.03 -0.03 -0.04 -0.01 0.00 31 1 0.09 0.08 -0.07 -0.01 0.05 -0.02 -0.02 0.00 0.00 32 1 0.05 -0.05 0.14 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 33 8 -0.03 0.09 0.18 -0.01 -0.01 0.01 0.00 -0.03 -0.01 34 8 0.04 -0.07 0.02 -0.02 -0.03 0.01 -0.01 -0.04 0.00 35 8 0.02 0.10 -0.02 -0.05 0.00 -0.02 -0.05 -0.04 -0.01 36 1 0.01 0.06 -0.02 -0.04 0.01 -0.04 -0.03 -0.01 -0.04 37 8 -0.03 0.00 -0.10 -0.06 0.02 -0.04 -0.04 0.00 -0.01 38 1 -0.04 -0.01 -0.13 -0.07 0.02 -0.05 -0.05 0.00 -0.01 39 6 0.09 0.02 0.03 0.04 0.01 -0.02 -0.02 -0.02 0.01 40 8 0.05 -0.12 0.05 -0.03 -0.04 0.00 0.02 0.01 0.00 41 8 0.08 0.07 -0.06 0.12 0.03 -0.04 -0.08 -0.03 0.02 42 6 0.01 -0.04 -0.03 -0.02 0.01 0.02 -0.02 -0.01 0.01 43 6 0.00 -0.03 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.03 44 6 0.01 -0.01 -0.04 -0.01 0.01 0.03 0.00 0.00 0.03 45 6 0.01 -0.01 -0.05 -0.01 0.02 0.00 0.00 0.01 -0.01 46 6 0.00 -0.04 -0.01 -0.02 0.00 0.02 -0.01 -0.01 0.02 47 1 0.04 -0.06 -0.03 -0.03 0.01 0.00 -0.02 -0.02 -0.01 48 1 0.01 -0.01 -0.05 -0.01 0.01 0.03 0.00 0.00 0.03 49 1 0.01 0.03 -0.05 0.01 0.06 -0.01 0.02 0.05 -0.02 50 1 -0.04 -0.04 0.01 -0.03 0.01 0.03 -0.03 -0.01 0.03 51 1 0.02 -0.04 -0.05 -0.03 0.00 0.03 -0.02 -0.01 0.03 52 8 -0.01 -0.07 -0.03 0.00 0.03 0.03 0.00 0.01 0.02 53 8 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 0.02 54 8 0.01 0.00 -0.02 0.00 0.02 0.03 0.02 0.01 0.04 55 1 0.01 -0.01 -0.02 0.00 0.02 0.05 0.01 0.01 0.06 56 8 0.01 -0.03 -0.11 -0.03 0.00 -0.05 -0.02 -0.01 -0.07 57 1 0.04 -0.08 -0.10 -0.05 -0.03 -0.06 -0.03 -0.05 -0.07 58 6 0.05 0.00 -0.02 -0.02 0.02 0.01 0.02 0.03 0.02 59 8 0.12 0.07 0.00 -0.07 0.01 0.00 0.15 0.15 0.06 60 8 0.04 -0.02 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.02 61 6 0.02 -0.02 -0.03 -0.04 0.04 0.02 -0.06 -0.05 -0.01 62 1 -0.01 -0.01 -0.05 -0.03 0.05 0.02 -0.12 -0.04 -0.05 63 1 -0.05 0.00 -0.07 -0.03 0.03 0.04 -0.19 0.00 -0.11 64 1 0.03 -0.11 0.02 -0.04 0.06 0.00 -0.03 -0.24 0.09 65 6 -0.03 0.01 0.01 0.02 -0.02 0.00 0.01 -0.03 0.01 66 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 67 6 0.00 0.02 0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 68 6 -0.04 0.02 0.01 0.03 -0.01 0.00 0.02 -0.01 0.01 69 6 -0.03 0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 0.02 70 1 -0.03 0.02 0.01 0.01 -0.02 0.01 0.01 -0.03 0.01 71 1 -0.01 0.05 0.05 0.01 -0.03 -0.02 0.00 -0.03 -0.01 72 1 -0.06 -0.01 0.02 0.04 0.01 -0.01 0.03 0.01 0.01 73 1 -0.03 0.01 0.02 0.01 -0.02 0.01 0.01 -0.02 0.03 74 1 0.01 0.01 0.02 -0.02 -0.01 -0.04 -0.03 -0.02 -0.05 75 8 -0.04 0.01 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.01 76 8 0.00 -0.02 -0.01 0.00 0.03 -0.02 0.00 0.05 -0.02 77 1 0.00 -0.03 -0.02 0.00 0.04 -0.03 -0.01 0.05 -0.04 78 8 0.05 0.00 0.04 0.00 0.01 -0.03 0.00 0.02 -0.03 79 1 0.06 -0.01 0.01 0.00 0.03 -0.03 0.01 0.05 -0.03 80 8 -0.07 0.04 -0.02 0.04 -0.01 0.03 0.03 0.00 0.03 81 1 -0.04 0.01 -0.07 0.03 0.00 0.05 0.02 0.02 0.05 82 6 -0.04 0.00 0.01 0.03 0.00 0.00 0.02 -0.01 0.01 83 8 -0.02 0.02 0.01 0.01 -0.04 0.00 0.00 -0.04 0.00 84 8 -0.05 -0.03 0.02 0.06 0.06 -0.02 0.05 0.06 0.00 85 6 -0.03 0.01 0.01 0.05 0.04 -0.02 0.03 0.05 -0.04 86 1 -0.14 -0.01 -0.01 0.35 0.10 0.08 0.32 0.13 0.07 87 1 0.02 0.09 -0.01 -0.09 -0.19 0.05 -0.10 -0.17 0.02 88 1 0.01 -0.07 0.07 -0.07 0.26 -0.21 -0.09 0.28 -0.23 89 6 -0.06 -0.25 -0.08 0.03 -0.05 -0.04 -0.03 0.01 0.02 90 1 -0.13 -0.39 -0.03 -0.33 -0.16 0.00 0.28 0.10 -0.01 91 1 -0.05 -0.25 -0.06 0.21 0.23 0.17 -0.19 -0.23 -0.17 92 1 -0.08 -0.20 -0.25 0.26 -0.23 -0.34 -0.23 0.17 0.27 93 19 -0.03 0.09 0.09 0.03 -0.06 0.00 -0.05 0.05 0.01 25 26 27 A A A Frequencies -- 114.0416 117.5482 123.5536 Red. masses -- 2.2295 2.3842 5.2826 Frc consts -- 0.0171 0.0194 0.0475 IR Inten -- 8.7764 3.4409 5.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.03 0.05 -0.04 2 6 0.00 0.00 0.01 0.00 0.03 -0.01 -0.05 -0.02 -0.06 3 6 0.01 0.01 0.01 0.01 0.04 0.00 0.02 0.06 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.03 -0.04 5 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.04 0.21 -0.05 6 1 0.02 0.02 0.01 0.03 0.07 -0.01 0.07 0.14 -0.04 7 1 -0.01 -0.01 0.01 -0.05 -0.03 -0.02 -0.12 -0.08 -0.17 8 1 0.00 -0.01 0.01 0.00 0.03 -0.01 0.09 0.38 -0.07 9 1 0.00 0.01 0.00 -0.01 0.03 -0.03 -0.07 -0.01 -0.18 10 8 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.11 -0.15 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.02 12 8 0.01 0.01 0.03 -0.01 0.05 0.04 0.05 0.04 0.12 13 1 -0.02 0.04 0.00 -0.03 0.09 0.03 -0.03 0.15 0.04 14 8 0.02 -0.01 0.00 0.06 -0.06 0.01 0.14 -0.16 0.14 15 1 0.02 -0.03 0.00 0.07 -0.11 0.03 0.19 -0.24 0.21 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.04 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 18 8 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 -0.07 19 6 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.05 0.01 0.11 20 1 -0.01 -0.01 -0.01 0.00 0.01 0.03 -0.06 -0.01 0.18 21 1 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.02 0.12 22 1 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.11 0.08 0.09 23 6 -0.02 -0.01 -0.02 0.02 0.01 0.03 0.02 0.03 0.02 24 6 0.00 -0.01 -0.03 -0.02 -0.04 0.03 0.02 0.03 0.03 25 6 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 0.03 0.03 0.03 26 6 -0.02 0.00 0.00 -0.03 0.01 -0.02 0.03 0.01 0.02 27 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.02 0.00 0.00 28 1 -0.04 -0.01 -0.03 0.03 0.01 0.04 0.05 0.04 0.03 29 1 0.00 -0.01 -0.02 -0.03 -0.06 -0.06 0.03 0.03 0.03 30 1 -0.04 0.00 0.00 -0.05 0.01 -0.02 0.04 -0.01 0.03 31 1 -0.02 0.00 0.00 0.01 0.04 -0.02 0.04 -0.03 -0.02 32 1 -0.01 0.00 -0.03 -0.02 -0.07 0.04 0.04 0.02 0.05 33 8 0.00 -0.02 -0.04 -0.02 -0.01 0.06 -0.01 0.04 0.04 34 8 -0.01 -0.01 -0.02 -0.01 -0.05 0.03 0.03 0.01 0.00 35 8 -0.02 -0.01 -0.03 -0.04 0.02 -0.06 0.05 0.04 0.04 36 1 -0.02 -0.01 -0.04 -0.03 0.00 -0.07 0.04 0.02 0.07 37 8 0.00 0.02 0.01 -0.03 0.02 -0.02 0.04 0.02 0.02 38 1 -0.01 0.02 0.02 -0.06 0.02 -0.03 0.04 0.02 0.04 39 6 -0.01 0.00 -0.02 0.03 0.00 0.02 0.01 0.02 0.02 40 8 -0.03 0.00 -0.02 0.03 -0.02 0.03 0.00 0.02 0.02 41 8 0.03 0.00 -0.02 0.01 0.01 0.01 0.00 0.03 0.01 42 6 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.02 43 6 0.01 0.02 0.02 0.00 0.03 0.01 0.00 -0.01 -0.02 44 6 0.01 -0.01 0.02 -0.01 0.01 0.02 0.01 0.00 -0.02 45 6 0.01 -0.01 0.01 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-0.06 64 1 0.01 -0.19 0.05 -0.03 0.06 -0.01 0.02 -0.09 0.01 65 6 0.02 0.02 -0.01 0.02 0.03 -0.02 -0.02 -0.02 0.01 66 6 0.01 0.01 0.02 0.02 0.01 0.02 -0.02 -0.01 -0.01 67 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 68 6 0.03 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.01 69 6 0.02 0.01 -0.01 0.02 0.02 -0.03 -0.02 -0.01 0.02 70 1 0.02 0.01 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 71 1 0.01 -0.02 -0.02 0.02 -0.01 -0.04 -0.02 0.01 0.03 72 1 0.03 0.01 -0.01 0.04 0.01 -0.04 -0.05 -0.01 0.03 73 1 0.03 0.01 -0.02 0.02 0.02 -0.05 -0.02 -0.01 0.03 74 1 0.01 0.01 0.03 0.04 0.02 0.04 -0.03 -0.01 -0.02 75 8 0.03 0.03 0.01 0.04 0.04 0.00 -0.03 -0.02 0.00 76 8 0.00 0.01 0.04 0.01 -0.02 0.04 -0.01 0.01 -0.02 77 1 0.00 0.01 0.06 0.02 -0.02 0.06 -0.02 0.00 -0.04 78 8 -0.04 0.00 -0.01 -0.04 -0.01 -0.01 0.02 0.00 0.01 79 1 -0.06 -0.01 0.03 -0.06 -0.03 0.03 0.04 0.01 -0.02 80 8 0.04 -0.03 0.00 0.05 -0.03 -0.01 -0.05 0.02 -0.01 81 1 0.03 0.02 0.03 0.03 0.00 0.03 -0.03 0.01 -0.04 82 6 0.01 0.01 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.01 83 8 0.02 0.03 -0.02 0.03 0.03 0.00 -0.02 -0.02 0.00 84 8 -0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.01 85 6 -0.05 -0.06 0.01 -0.01 -0.07 0.03 0.00 0.04 -0.02 86 1 -0.40 -0.13 -0.11 -0.28 -0.14 -0.08 0.18 0.08 0.05 87 1 0.11 0.21 -0.08 0.12 0.14 -0.02 -0.09 -0.10 0.02 88 1 0.09 -0.32 0.24 0.10 -0.28 0.22 -0.08 0.19 -0.14 89 6 0.03 0.02 -0.02 -0.04 -0.05 0.01 0.00 0.01 0.02 90 1 -0.29 -0.04 0.01 0.33 0.01 -0.02 -0.05 0.00 0.02 91 1 0.20 0.28 0.19 -0.23 -0.33 -0.23 0.02 0.04 0.05 92 1 0.25 -0.15 -0.25 -0.29 0.15 0.27 0.02 -0.01 -0.02 93 19 -0.06 0.00 -0.01 0.04 -0.05 -0.04 -0.06 -0.06 -0.11 28 29 30 A A A Frequencies -- 130.1592 135.0388 136.4929 Red. masses -- 4.6920 2.5866 3.6056 Frc consts -- 0.0468 0.0278 0.0396 IR Inten -- 9.9342 2.4307 6.6715 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.01 -0.02 0.01 0.00 0.03 0.00 2 6 0.04 0.01 0.05 0.00 -0.03 0.00 0.02 0.05 0.02 3 6 0.00 -0.02 0.04 0.00 -0.03 0.01 0.01 0.03 -0.01 4 6 0.01 0.00 0.06 0.01 0.00 0.02 0.00 -0.01 -0.02 5 6 0.01 -0.10 0.06 0.03 0.03 0.01 -0.03 -0.07 -0.01 6 1 -0.03 -0.06 0.05 -0.01 -0.03 0.01 0.03 0.02 -0.01 7 1 0.07 0.05 0.13 0.02 0.00 0.00 0.00 0.00 0.02 8 1 -0.02 -0.18 0.08 0.05 0.07 0.01 -0.07 -0.16 0.00 9 1 0.07 0.00 0.09 0.02 -0.04 -0.03 -0.01 0.06 0.09 10 8 0.07 0.05 0.04 -0.01 -0.07 0.01 0.05 0.13 -0.01 11 8 0.03 0.04 0.00 0.00 0.01 -0.02 0.01 -0.02 0.04 12 8 -0.01 -0.01 -0.03 0.03 -0.04 -0.01 -0.03 0.05 0.00 13 1 -0.05 -0.01 -0.06 0.02 -0.05 -0.01 -0.05 0.08 -0.02 14 8 -0.06 0.09 -0.02 -0.01 0.00 0.05 0.02 0.01 -0.10 15 1 -0.08 0.12 -0.04 0.01 0.01 0.08 -0.02 0.00 -0.15 16 6 0.00 0.00 0.06 -0.01 0.00 0.01 0.01 0.00 0.00 17 8 -0.02 0.04 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.01 18 8 -0.04 0.00 0.11 -0.03 0.00 0.04 0.04 0.00 -0.03 19 6 -0.05 0.01 -0.07 -0.05 0.00 -0.02 0.07 0.00 0.02 20 1 -0.04 -0.04 -0.14 -0.05 -0.03 -0.02 0.08 0.04 -0.02 21 1 -0.13 0.05 -0.08 -0.07 0.02 -0.03 0.07 -0.02 0.03 22 1 -0.01 -0.01 -0.05 -0.06 0.01 -0.03 0.11 -0.02 0.04 23 6 0.05 0.03 0.00 0.00 -0.01 -0.02 0.01 0.02 0.05 24 6 0.03 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.05 25 6 0.03 0.02 0.00 -0.01 0.01 0.02 0.01 0.01 0.02 26 6 0.03 0.04 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 27 6 0.04 0.04 -0.01 0.00 0.00 -0.02 0.01 0.00 0.03 28 1 0.04 0.02 0.01 -0.01 -0.02 -0.02 0.03 0.03 0.05 29 1 0.01 0.02 -0.01 -0.02 0.03 0.03 0.02 -0.01 0.00 30 1 0.01 0.03 0.00 0.00 0.00 0.01 0.04 0.02 -0.01 31 1 0.04 0.04 -0.01 0.00 0.00 -0.02 0.00 0.01 0.03 32 1 0.03 0.01 0.01 -0.01 0.04 -0.02 0.01 -0.02 0.06 33 8 0.04 0.02 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.07 34 8 0.02 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.03 35 8 0.04 0.03 0.01 -0.02 -0.03 0.03 0.03 0.04 0.01 36 1 0.03 0.00 0.03 -0.01 0.00 0.02 0.02 0.02 0.02 37 8 0.04 0.06 0.01 -0.02 0.02 -0.01 0.00 -0.04 -0.02 38 1 0.03 0.06 0.02 -0.02 0.03 0.01 0.01 -0.05 -0.05 39 6 0.07 0.03 -0.01 0.03 0.00 -0.02 -0.02 0.01 0.04 40 8 0.00 0.01 0.00 -0.04 0.00 -0.02 0.05 0.01 0.04 41 8 0.15 0.05 -0.02 0.13 0.01 -0.02 -0.11 0.00 0.04 42 6 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 43 6 0.00 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 44 6 0.00 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 45 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 46 6 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.01 47 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 48 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.02 49 1 -0.01 -0.06 0.02 -0.01 0.03 -0.01 -0.02 0.01 0.00 50 1 0.01 -0.02 -0.02 0.00 0.03 0.00 -0.02 0.00 0.01 51 1 0.00 0.02 -0.01 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 52 8 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 53 8 -0.01 0.02 -0.01 0.02 -0.05 -0.01 0.01 -0.04 -0.02 54 8 -0.03 0.02 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 55 1 -0.02 0.02 -0.02 0.03 -0.03 0.02 -0.01 0.02 0.02 56 8 0.05 -0.01 0.07 -0.05 0.02 -0.02 0.00 0.00 0.00 57 1 0.06 0.02 0.07 -0.06 0.02 -0.03 0.00 0.01 0.00 58 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 59 8 0.06 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 60 8 -0.08 -0.06 -0.01 0.00 0.02 0.02 -0.02 -0.01 0.00 61 6 -0.03 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 62 1 -0.06 -0.03 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.00 63 1 -0.08 -0.01 -0.07 0.04 0.00 0.00 0.01 0.00 0.00 64 1 -0.02 -0.11 0.03 0.01 0.02 0.00 0.00 0.01 0.01 65 6 -0.02 0.00 -0.01 0.01 -0.04 0.03 0.00 -0.04 0.03 66 6 -0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.02 -0.01 -0.03 67 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 68 6 -0.03 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 69 6 -0.02 0.01 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.02 70 1 -0.02 0.01 -0.01 0.00 -0.04 0.04 0.00 -0.04 0.04 71 1 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.01 0.01 0.03 72 1 -0.04 -0.01 0.01 -0.04 -0.02 0.03 -0.06 -0.02 0.03 73 1 -0.02 0.00 -0.01 -0.01 -0.03 0.05 -0.02 -0.03 0.04 74 1 0.00 -0.01 0.02 -0.05 -0.02 -0.07 -0.05 -0.02 -0.06 75 8 -0.03 0.00 -0.01 0.00 -0.05 0.01 -0.01 -0.05 0.00 76 8 -0.01 -0.05 -0.01 0.00 0.08 -0.02 -0.01 0.06 -0.03 77 1 -0.01 -0.05 -0.01 -0.03 0.08 -0.05 -0.03 0.06 -0.06 78 8 -0.01 -0.01 0.01 0.05 -0.01 0.01 0.05 -0.01 0.01 79 1 -0.01 -0.03 0.01 0.08 0.04 -0.05 0.09 0.03 -0.06 80 8 -0.04 0.00 -0.03 -0.05 0.03 -0.01 -0.07 0.03 -0.02 81 1 -0.03 0.02 -0.03 -0.03 0.02 -0.03 -0.04 0.02 -0.05 82 6 -0.02 -0.01 -0.01 0.02 -0.01 0.02 0.01 -0.02 0.02 83 8 0.00 0.02 0.00 -0.03 -0.08 0.01 -0.03 -0.08 0.02 84 8 -0.03 -0.05 -0.01 0.06 0.10 0.01 0.06 0.10 0.00 85 6 0.01 0.00 0.01 0.00 0.04 -0.04 0.01 0.05 -0.03 86 1 0.27 0.01 0.04 -0.42 0.09 -0.04 -0.37 0.10 -0.02 87 1 -0.12 -0.20 0.09 0.22 0.39 -0.19 0.21 0.37 -0.17 88 1 -0.11 0.20 -0.11 0.21 -0.27 0.08 0.22 -0.24 0.05 89 6 -0.04 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.04 90 1 0.27 0.07 -0.03 0.29 0.08 -0.04 -0.27 -0.07 0.06 91 1 -0.19 -0.23 -0.21 -0.11 -0.13 -0.21 0.10 0.12 0.23 92 1 -0.24 0.16 0.24 -0.12 0.10 0.22 0.10 -0.08 -0.17 93 19 -0.07 -0.13 -0.09 -0.02 0.01 0.02 -0.03 -0.08 -0.09 31 32 33 A A A Frequencies -- 142.9770 147.2675 154.0143 Red. masses -- 4.4820 6.7782 4.2671 Frc consts -- 0.0540 0.0866 0.0596 IR Inten -- 1.2572 3.5633 3.2475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.07 -0.02 0.00 2 6 0.00 0.01 0.01 -0.02 0.04 -0.01 0.03 -0.03 -0.02 3 6 0.01 0.01 0.00 -0.03 0.05 0.01 0.01 -0.02 0.00 4 6 0.00 -0.02 -0.02 -0.04 0.00 0.01 0.04 0.02 0.03 5 6 -0.02 -0.03 -0.01 -0.04 -0.02 0.01 0.09 0.04 0.02 6 1 0.02 0.00 -0.01 -0.02 0.07 0.00 -0.02 -0.04 0.01 7 1 -0.01 -0.01 -0.01 -0.07 -0.01 0.02 0.06 0.03 0.02 8 1 -0.04 -0.06 -0.01 -0.04 -0.04 0.02 0.11 0.07 0.03 9 1 -0.02 0.02 0.04 -0.03 0.04 -0.01 0.05 -0.04 -0.04 10 8 0.01 0.05 0.00 -0.01 0.04 -0.01 0.04 -0.07 0.00 11 8 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.02 0.02 -0.06 12 8 0.00 0.01 0.00 -0.05 0.06 0.04 0.02 -0.03 -0.03 13 1 -0.02 0.03 -0.02 -0.03 0.07 0.06 0.09 -0.11 0.02 14 8 0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.02 0.04 0.10 15 1 0.01 -0.04 -0.08 0.01 -0.06 0.00 0.01 0.08 0.16 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 17 8 0.01 -0.01 0.01 0.00 0.00 0.01 -0.03 0.01 -0.05 18 8 0.03 0.01 -0.03 0.00 0.00 -0.01 -0.05 -0.02 0.07 19 6 0.04 0.00 0.02 0.01 0.01 0.01 -0.08 -0.01 -0.09 20 1 0.04 0.02 0.01 0.01 0.02 0.06 -0.07 -0.09 -0.23 21 1 0.05 -0.01 0.02 0.06 0.01 0.00 -0.23 0.00 -0.06 22 1 0.05 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.03 -0.03 23 6 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.06 0.00 -0.01 24 6 -0.01 0.01 0.02 -0.02 -0.07 -0.04 -0.01 -0.02 0.02 25 6 -0.02 0.00 0.03 0.01 -0.05 -0.11 -0.02 -0.01 0.00 26 6 -0.02 -0.01 0.01 -0.02 -0.02 -0.03 -0.01 0.02 -0.01 27 6 -0.02 -0.01 0.02 -0.03 0.00 -0.01 0.04 0.01 -0.05 28 1 -0.01 -0.01 0.03 -0.05 -0.01 -0.02 0.08 0.00 0.00 29 1 -0.02 0.00 0.03 0.03 -0.11 -0.15 -0.04 -0.02 0.00 30 1 0.03 0.01 -0.01 -0.10 -0.01 -0.03 -0.04 -0.02 0.02 31 1 -0.02 0.00 0.02 -0.04 0.00 0.00 0.06 0.02 -0.07 32 1 0.01 0.00 0.04 -0.05 -0.12 -0.04 -0.01 -0.02 0.01 33 8 -0.03 0.01 0.03 -0.03 -0.04 -0.01 0.02 -0.01 0.03 34 8 0.01 0.04 0.00 -0.04 -0.06 -0.01 -0.01 -0.04 0.03 35 8 -0.03 0.00 0.02 0.03 0.01 -0.13 -0.03 -0.02 0.00 36 1 -0.01 0.03 -0.01 -0.02 -0.10 -0.08 -0.02 -0.02 -0.01 37 8 -0.05 -0.05 -0.04 0.07 0.01 0.06 -0.03 0.10 0.00 38 1 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-0.04 75 8 0.06 -0.01 0.04 0.07 -0.06 0.03 0.06 -0.01 0.02 76 8 -0.02 0.14 0.05 -0.03 0.18 0.03 -0.01 0.11 0.04 77 1 -0.04 0.17 0.04 -0.06 0.20 0.00 -0.03 0.13 0.03 78 8 0.02 -0.03 0.04 0.05 -0.05 0.03 0.03 -0.04 0.03 79 1 0.06 0.04 -0.01 0.11 0.05 -0.07 0.06 0.01 -0.03 80 8 -0.02 0.00 -0.01 -0.07 0.01 -0.05 -0.05 0.01 -0.05 81 1 -0.01 0.04 -0.02 -0.04 0.04 -0.07 -0.04 0.04 -0.06 82 6 -0.01 -0.03 0.04 0.02 -0.05 0.04 0.01 -0.02 0.01 83 8 0.03 0.04 -0.04 0.01 -0.06 -0.01 0.02 0.00 -0.02 84 8 -0.09 -0.13 0.09 0.00 -0.03 0.06 -0.02 -0.04 0.03 85 6 -0.10 0.00 -0.05 0.00 0.03 -0.05 -0.03 -0.01 -0.03 86 1 0.17 0.00 -0.02 -0.02 0.09 0.01 0.01 -0.01 -0.03 87 1 -0.27 -0.28 -0.04 0.00 0.03 -0.10 -0.07 -0.07 -0.04 88 1 -0.30 0.27 -0.11 0.00 0.05 -0.09 -0.08 0.05 -0.02 89 6 0.04 0.00 0.01 0.04 -0.04 -0.04 -0.13 0.00 0.05 90 1 0.17 0.02 0.00 0.16 -0.04 -0.04 -0.47 -0.03 0.07 91 1 0.00 -0.03 -0.10 -0.01 -0.05 -0.16 -0.04 -0.02 0.38 92 1 0.01 0.00 0.12 0.01 -0.02 0.05 -0.11 0.03 -0.24 93 19 0.00 -0.02 -0.02 0.10 0.04 0.07 0.03 -0.01 0.00 34 35 36 A A A Frequencies -- 163.4449 167.3098 169.0043 Red. masses -- 6.4639 1.2502 5.6238 Frc consts -- 0.1017 0.0206 0.0946 IR Inten -- 7.0320 1.9040 7.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 2 6 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.02 0.09 -0.06 3 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.06 0.14 0.03 4 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.07 0.04 0.07 5 6 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.06 6 1 -0.02 0.04 0.00 0.00 0.00 0.00 -0.06 0.22 0.00 7 1 -0.03 0.01 0.01 0.00 0.00 0.00 -0.13 0.03 0.11 8 1 0.00 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.06 0.10 9 1 0.00 0.01 -0.04 0.01 0.00 0.00 -0.05 0.10 -0.06 10 8 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 0.06 -0.04 11 8 0.00 0.02 -0.01 0.01 0.01 0.00 -0.04 0.04 -0.09 12 8 -0.05 0.04 0.02 -0.01 0.01 0.00 -0.11 0.17 0.12 13 1 0.01 0.01 0.06 -0.01 0.01 0.00 -0.18 0.28 0.06 14 8 -0.03 0.01 0.02 -0.01 0.01 -0.01 -0.03 0.01 0.07 15 1 -0.01 -0.01 0.05 -0.01 0.01 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34 8 0.05 -0.03 -0.04 0.01 0.00 0.01 0.02 0.01 0.03 35 8 0.00 -0.06 0.00 0.00 -0.03 0.00 0.04 -0.11 -0.04 36 1 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.05 -0.08 -0.05 37 8 0.00 -0.02 -0.02 0.01 0.00 -0.01 0.04 -0.10 -0.06 38 1 -0.02 -0.02 -0.05 0.01 -0.01 -0.01 0.07 -0.11 -0.08 39 6 0.03 -0.01 0.00 0.02 0.00 -0.01 0.04 -0.06 0.01 40 8 0.08 0.00 0.00 0.03 0.00 -0.01 0.03 -0.03 0.00 41 8 -0.02 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.07 0.03 42 6 -0.04 0.12 -0.08 0.01 0.00 0.02 0.04 0.00 0.02 43 6 -0.02 0.09 0.07 0.01 -0.01 0.00 0.02 -0.03 -0.01 44 6 0.06 -0.01 0.08 0.00 0.00 0.00 0.01 0.00 -0.01 45 6 0.07 0.01 0.01 0.00 0.01 0.00 0.01 0.02 0.01 46 6 0.02 0.01 -0.05 0.01 0.01 0.01 0.02 0.01 0.03 47 1 -0.10 0.16 -0.10 0.01 0.00 0.02 0.05 -0.02 0.00 48 1 0.07 -0.04 0.17 -0.01 0.00 0.00 0.00 0.00 -0.02 49 1 0.12 0.00 0.00 0.00 0.02 0.00 -0.01 0.03 0.01 50 1 -0.02 -0.05 -0.09 0.01 0.01 0.02 0.01 0.02 0.04 51 1 -0.10 0.11 0.17 0.00 -0.01 0.00 0.01 -0.03 -0.02 52 8 0.00 0.24 -0.01 0.01 -0.01 0.01 0.03 -0.02 0.01 53 8 0.02 0.03 0.04 0.01 -0.01 -0.01 0.03 -0.04 -0.01 54 8 0.12 -0.06 0.01 0.00 0.00 0.01 0.02 0.01 0.01 55 1 0.12 -0.06 0.03 0.00 0.00 0.01 0.03 0.00 0.01 56 8 0.04 0.01 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 57 1 -0.13 0.05 -0.03 -0.01 0.00 -0.01 -0.03 0.02 0.00 58 6 -0.06 0.02 -0.02 0.00 0.00 0.01 0.06 0.04 0.02 59 8 0.07 -0.02 0.00 -0.02 0.01 0.01 -0.03 -0.05 0.00 60 8 -0.17 -0.01 0.07 0.01 0.00 0.00 0.14 0.12 0.04 61 6 0.10 -0.05 -0.05 -0.02 0.01 0.02 0.04 0.00 0.00 62 1 0.05 -0.17 -0.09 -0.02 0.02 0.02 0.06 -0.02 0.02 63 1 0.21 -0.01 -0.12 -0.03 0.01 0.03 0.09 -0.01 0.03 64 1 0.05 0.01 0.04 -0.02 0.01 0.01 0.03 0.06 -0.02 65 6 -0.05 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 66 6 -0.06 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 68 6 -0.02 0.00 0.04 -0.01 0.00 -0.01 -0.02 0.01 0.00 69 6 0.00 -0.01 0.04 0.01 0.00 -0.01 0.02 -0.01 0.01 70 1 -0.02 0.10 -0.04 0.01 0.00 0.00 0.01 0.04 -0.01 71 1 -0.05 -0.03 0.01 0.00 0.01 0.00 -0.01 0.02 0.01 72 1 -0.03 0.01 0.06 -0.03 -0.01 0.01 -0.04 0.01 0.03 73 1 -0.01 -0.01 0.04 0.01 0.00 0.00 0.04 0.00 0.03 74 1 0.01 -0.02 0.04 -0.01 0.00 0.00 0.01 0.00 0.01 75 8 -0.18 -0.01 -0.05 0.01 0.00 0.00 -0.04 0.01 -0.01 76 8 -0.02 -0.21 -0.11 0.00 0.02 0.01 0.00 -0.04 -0.02 77 1 0.00 -0.25 -0.13 -0.01 0.02 0.01 0.00 -0.04 -0.02 78 8 -0.04 0.04 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 79 1 -0.07 -0.04 0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 80 8 -0.03 -0.01 0.02 -0.03 0.01 -0.03 -0.04 0.02 -0.03 81 1 -0.03 0.10 0.06 -0.02 0.01 -0.05 -0.02 -0.01 -0.06 82 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 83 8 -0.07 -0.05 0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 84 8 0.00 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.01 0.01 85 6 0.04 0.06 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 86 1 -0.03 0.11 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.01 87 1 0.09 0.16 0.01 -0.03 -0.04 -0.01 -0.03 -0.03 0.00 88 1 0.12 -0.02 -0.07 -0.03 0.01 0.01 -0.04 0.02 0.01 89 6 -0.04 -0.03 0.02 -0.02 0.00 0.01 -0.01 -0.02 0.04 90 1 -0.12 -0.04 0.02 -0.05 0.00 0.00 -0.04 0.00 0.03 91 1 -0.03 -0.06 0.11 -0.02 -0.02 0.04 -0.01 -0.05 0.08 92 1 -0.06 0.01 -0.07 -0.03 0.01 -0.02 -0.02 -0.01 0.03 93 19 0.12 0.00 0.03 -0.01 0.00 0.00 -0.11 0.04 -0.02 37 38 39 A A A Frequencies -- 172.9659 180.3622 184.9405 Red. masses -- 4.2113 6.3917 4.8680 Frc consts -- 0.0742 0.1225 0.0981 IR Inten -- 7.2614 18.0413 9.1634 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.06 -0.01 0.01 -0.10 0.01 0.01 2 6 0.02 0.00 0.00 0.00 -0.06 0.05 -0.01 -0.01 0.03 3 6 0.02 0.00 0.00 0.03 -0.09 0.00 -0.02 -0.03 0.01 4 6 0.03 0.00 0.01 0.02 -0.04 -0.05 -0.04 -0.03 -0.03 5 6 0.04 -0.01 0.01 -0.04 0.00 -0.04 -0.09 0.00 -0.02 6 1 0.00 -0.01 0.00 0.04 -0.13 0.01 0.01 -0.03 0.01 7 1 0.02 0.01 0.02 0.06 -0.03 -0.08 -0.01 -0.02 -0.05 8 1 0.04 -0.03 0.02 -0.04 0.05 -0.08 -0.10 0.04 -0.05 9 1 0.00 0.01 0.02 0.03 -0.08 0.03 0.03 -0.04 -0.02 10 8 0.05 0.01 -0.01 -0.06 -0.05 0.05 -0.10 -0.03 0.04 11 8 0.00 -0.01 -0.03 0.02 -0.01 0.08 0.02 0.03 0.06 12 8 0.03 -0.01 -0.02 0.07 -0.11 -0.04 -0.02 -0.03 0.03 13 1 0.01 -0.01 -0.03 0.04 -0.13 -0.06 -0.02 -0.02 0.03 14 8 0.02 0.00 0.02 0.02 -0.02 -0.09 -0.02 -0.02 -0.09 15 1 0.03 0.00 0.03 -0.08 0.09 -0.23 -0.10 0.05 -0.21 16 6 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.03 0.04 0.02 17 8 -0.02 0.00 -0.03 0.03 0.01 0.06 0.04 0.03 0.09 18 8 -0.02 -0.02 0.04 0.03 0.03 -0.03 0.02 0.05 -0.04 19 6 -0.03 -0.01 -0.03 0.05 0.02 0.10 0.05 0.05 0.15 20 1 -0.08 0.03 0.30 0.07 0.02 -0.05 0.09 0.04 -0.08 21 1 0.27 0.06 -0.18 -0.07 -0.03 0.17 -0.15 -0.04 0.28 22 1 -0.30 -0.12 -0.23 0.17 0.08 0.19 0.24 0.16 0.30 23 6 0.00 0.00 0.01 -0.01 0.03 0.00 0.03 0.00 -0.02 24 6 -0.03 -0.02 0.02 -0.01 -0.03 -0.03 0.04 -0.03 -0.05 25 6 -0.02 -0.01 -0.02 -0.06 -0.02 -0.04 0.03 -0.04 -0.03 26 6 -0.03 -0.01 -0.01 -0.07 0.04 -0.01 0.03 0.02 -0.01 27 6 -0.01 -0.01 -0.03 -0.02 0.06 0.01 0.03 0.05 0.03 28 1 0.04 0.00 0.02 -0.05 0.02 -0.01 -0.05 -0.04 -0.03 29 1 -0.02 -0.04 -0.04 -0.07 -0.03 -0.05 0.00 0.00 0.00 30 1 -0.05 -0.03 0.01 -0.13 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0.00 49 1 -0.05 -0.08 0.00 0.04 -0.05 0.04 -0.05 0.00 -0.01 50 1 -0.05 -0.04 -0.04 0.01 -0.06 0.00 0.01 0.04 0.01 51 1 0.01 0.02 -0.06 -0.03 -0.04 0.05 0.03 0.04 -0.06 52 8 -0.03 -0.03 -0.05 0.06 0.08 0.02 -0.03 -0.04 -0.01 53 8 -0.05 0.06 0.03 0.09 -0.09 -0.01 -0.07 0.09 -0.01 54 8 -0.07 0.01 -0.06 -0.06 0.11 0.15 0.00 -0.06 -0.12 55 1 -0.07 0.04 -0.08 -0.06 0.11 0.11 0.00 -0.05 -0.12 56 8 0.00 -0.01 0.06 0.05 -0.04 0.05 -0.02 0.03 0.02 57 1 0.01 0.03 0.05 -0.06 -0.02 0.03 -0.03 0.06 0.02 58 6 0.05 0.03 -0.04 0.07 0.06 0.00 -0.01 0.00 0.02 59 8 0.05 -0.07 -0.05 0.00 -0.07 -0.03 -0.01 0.02 0.02 60 8 0.09 0.10 0.02 0.15 0.16 0.05 -0.01 -0.01 0.01 61 6 0.14 -0.05 -0.09 0.11 -0.02 -0.04 -0.03 0.01 0.02 62 1 0.16 -0.12 -0.08 0.11 -0.09 -0.04 -0.03 0.02 0.02 63 1 0.21 -0.04 -0.11 0.22 -0.01 -0.04 -0.06 0.01 0.02 64 1 0.11 0.03 -0.10 0.07 0.09 -0.04 -0.03 -0.02 0.02 65 6 -0.04 -0.01 0.01 0.02 0.02 0.01 -0.03 -0.02 0.00 66 6 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 67 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 68 6 0.06 0.01 0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 69 6 -0.04 0.02 0.01 0.07 -0.03 0.04 -0.06 0.03 -0.03 70 1 -0.04 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.01 71 1 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 72 1 0.14 0.05 -0.06 -0.08 0.00 0.09 0.06 0.00 -0.08 73 1 -0.08 0.02 0.00 0.11 -0.02 0.07 -0.11 0.02 -0.06 74 1 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 75 8 0.01 -0.01 0.01 -0.08 0.01 -0.02 0.06 -0.01 0.01 76 8 0.01 -0.02 0.01 0.00 -0.07 -0.06 -0.01 0.05 0.05 77 1 0.02 -0.03 0.01 0.00 -0.09 -0.07 -0.01 0.05 0.05 78 8 -0.02 0.05 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 79 1 -0.05 0.04 0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 80 8 0.16 -0.03 0.16 -0.09 0.03 -0.07 0.07 -0.02 0.07 81 1 0.11 -0.11 0.21 -0.05 0.07 -0.12 0.03 -0.07 0.10 82 6 -0.05 -0.02 0.02 0.02 0.02 0.01 -0.03 -0.03 0.00 83 8 -0.07 -0.06 0.06 0.03 0.04 -0.01 -0.05 -0.06 0.02 84 8 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 85 6 0.05 0.05 0.03 -0.02 -0.01 0.01 0.04 0.03 0.00 86 1 0.01 0.12 0.10 0.00 -0.04 -0.03 0.02 0.08 0.05 87 1 0.10 0.14 0.04 -0.05 -0.06 0.00 0.07 0.08 0.00 88 1 0.14 -0.01 -0.06 -0.06 0.02 0.05 0.09 -0.01 -0.08 89 6 -0.02 0.00 0.02 -0.04 0.01 -0.02 -0.11 -0.02 0.01 90 1 -0.05 0.01 0.02 -0.08 -0.01 -0.02 -0.22 -0.03 0.01 91 1 -0.01 -0.01 0.06 -0.05 -0.03 0.02 -0.12 -0.15 0.16 92 1 -0.02 0.01 0.00 -0.07 0.04 -0.08 -0.19 0.09 -0.12 93 19 -0.06 0.00 -0.02 -0.08 0.00 -0.03 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 201.0772 215.6266 219.0640 Red. masses -- 6.6695 6.0514 4.7959 Frc consts -- 0.1589 0.1658 0.1356 IR Inten -- 1.3332 10.8826 11.1749 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.01 0.00 -0.01 3 6 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 0.03 0.01 -0.01 -0.01 -0.03 0.01 -0.02 -0.02 0.01 6 1 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 7 1 0.03 0.00 -0.01 -0.03 -0.01 0.03 -0.02 0.00 0.02 8 1 0.03 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.03 0.01 9 1 0.01 -0.01 0.01 -0.06 0.02 0.04 -0.02 0.01 0.00 10 8 0.02 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 11 8 0.00 -0.01 0.01 -0.05 -0.03 -0.03 -0.02 0.00 -0.03 12 8 0.02 -0.02 -0.02 0.04 -0.01 -0.01 0.00 0.01 0.01 13 1 -0.01 -0.01 -0.04 0.06 -0.07 0.01 0.01 -0.01 0.01 14 8 0.00 0.00 0.02 0.05 -0.02 -0.04 0.01 -0.01 -0.03 15 1 -0.01 0.04 0.00 0.06 -0.10 -0.03 0.04 -0.08 0.01 16 6 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 17 8 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.02 18 8 0.01 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 19 6 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.02 0.04 20 1 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 0.03 21 1 0.02 0.00 -0.06 0.00 0.01 0.03 -0.02 0.00 0.06 22 1 -0.03 -0.04 -0.06 0.01 0.02 0.03 0.01 0.04 0.06 23 6 -0.01 0.04 0.02 -0.04 -0.08 -0.02 -0.01 -0.05 -0.03 24 6 0.00 -0.04 -0.01 -0.06 0.01 0.02 -0.02 0.05 0.01 25 6 -0.03 -0.02 -0.04 -0.06 0.02 -0.02 0.00 0.05 0.04 26 6 -0.03 0.01 -0.02 -0.08 -0.02 0.00 0.01 -0.01 0.02 27 6 0.00 0.01 -0.01 -0.08 -0.04 -0.03 -0.02 -0.03 -0.01 28 1 0.00 0.07 -0.01 -0.01 -0.12 0.05 0.00 -0.08 0.01 29 1 -0.04 -0.03 -0.04 0.00 -0.05 -0.08 0.03 0.04 0.03 30 1 -0.08 -0.01 0.00 -0.08 -0.05 0.03 0.05 -0.02 0.02 31 1 0.00 0.04 -0.02 -0.08 -0.03 -0.04 -0.02 -0.05 0.00 32 1 0.03 -0.05 0.02 -0.02 0.01 0.06 0.02 0.10 0.02 33 8 -0.01 0.01 0.03 -0.11 -0.01 0.03 -0.02 0.01 -0.02 34 8 0.02 -0.13 -0.04 -0.03 0.01 -0.06 0.00 -0.02 -0.03 35 8 -0.02 -0.03 -0.03 -0.03 0.18 -0.07 0.05 0.14 0.04 36 1 -0.02 -0.02 -0.01 -0.05 0.11 -0.05 0.04 0.11 0.06 37 8 -0.01 0.07 0.02 -0.08 0.00 0.01 0.00 -0.05 0.00 38 1 -0.06 0.08 0.03 -0.10 0.00 0.02 0.07 -0.04 0.04 39 6 -0.07 0.04 0.02 0.07 -0.09 -0.04 0.04 -0.06 -0.05 40 8 -0.11 0.00 0.03 0.14 -0.02 -0.05 0.05 -0.01 -0.06 41 8 -0.08 0.05 0.00 0.10 -0.10 -0.01 0.06 -0.07 -0.03 42 6 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.03 0.00 -0.03 43 6 0.03 0.10 0.00 0.01 -0.01 -0.03 -0.04 0.00 0.10 44 6 0.08 0.01 0.00 0.04 0.03 -0.05 0.02 -0.02 0.10 45 6 0.09 -0.01 0.03 0.03 0.06 0.00 0.04 -0.04 0.01 46 6 0.02 -0.05 0.04 -0.02 0.04 -0.04 0.00 -0.03 -0.03 47 1 -0.04 -0.01 0.04 0.02 -0.02 0.04 0.00 -0.03 -0.02 48 1 0.05 -0.07 0.12 -0.03 -0.04 -0.01 0.07 0.01 0.10 49 1 0.07 -0.02 0.03 -0.02 -0.04 0.01 0.11 -0.01 0.00 50 1 0.01 -0.06 0.03 -0.02 0.06 -0.03 0.01 -0.06 -0.06 51 1 0.11 0.14 0.01 0.01 -0.03 -0.06 0.00 0.04 0.15 52 8 0.00 0.00 0.03 -0.05 -0.09 -0.04 -0.08 -0.01 0.03 53 8 -0.04 0.18 0.01 -0.01 0.01 0.05 -0.08 0.07 0.09 54 8 0.17 -0.11 -0.15 0.18 -0.02 -0.08 0.01 0.01 0.15 55 1 0.17 -0.11 -0.12 0.19 -0.07 -0.02 0.01 0.01 0.14 56 8 0.20 -0.03 0.02 0.11 0.10 0.16 0.00 -0.06 -0.07 57 1 0.31 -0.09 0.05 0.01 0.24 0.13 0.13 -0.13 -0.03 58 6 0.02 0.04 0.09 0.00 -0.01 0.02 0.00 0.01 -0.02 59 8 -0.06 0.02 0.08 -0.01 0.02 0.02 0.03 -0.04 -0.02 60 8 0.11 0.14 0.11 0.01 -0.01 0.01 0.02 0.06 0.03 61 6 -0.08 0.06 0.15 -0.04 0.01 0.04 0.07 -0.02 -0.04 62 1 -0.11 0.10 0.13 0.02 0.13 0.08 0.24 0.17 0.09 63 1 -0.07 0.04 0.19 -0.18 -0.02 0.09 -0.17 -0.08 0.07 64 1 -0.09 0.07 0.15 0.01 -0.08 -0.06 0.17 -0.15 -0.26 65 6 -0.01 -0.01 -0.03 0.02 -0.02 0.03 -0.02 0.02 -0.06 66 6 -0.04 -0.01 -0.01 -0.02 -0.02 -0.02 0.03 0.02 0.01 67 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.02 -0.02 68 6 -0.04 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.02 -0.03 69 6 -0.04 0.06 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.03 70 1 -0.02 -0.04 -0.03 0.01 0.02 0.06 -0.02 -0.06 -0.09 71 1 -0.05 0.00 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 72 1 -0.06 -0.03 0.00 -0.02 -0.01 0.05 -0.04 -0.06 0.02 73 1 -0.11 0.04 -0.10 -0.02 -0.02 0.03 0.00 0.02 -0.08 74 1 -0.05 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 0.01 0.00 75 8 0.02 0.00 -0.02 -0.04 -0.03 -0.01 0.08 0.03 0.00 76 8 -0.06 0.00 0.02 0.00 -0.04 -0.05 0.02 0.08 0.05 77 1 -0.05 0.00 0.03 0.00 -0.06 -0.08 0.00 0.12 0.07 78 8 0.01 -0.04 0.02 0.00 0.03 -0.02 -0.04 -0.06 0.00 79 1 0.03 -0.03 -0.03 0.00 0.04 -0.02 -0.05 -0.04 0.03 80 8 -0.06 -0.04 -0.07 -0.02 -0.01 0.01 -0.06 -0.01 -0.14 81 1 -0.06 0.03 -0.06 0.00 -0.06 -0.03 -0.02 0.10 -0.17 82 6 -0.02 -0.05 -0.03 0.08 0.03 0.02 -0.06 -0.01 -0.06 83 8 -0.05 -0.10 -0.01 0.11 0.08 -0.04 -0.09 -0.06 0.00 84 8 0.00 -0.05 -0.05 0.08 0.05 0.03 -0.04 -0.01 -0.08 85 6 0.04 0.03 -0.05 -0.09 -0.04 -0.03 0.11 -0.01 0.02 86 1 0.01 0.11 0.03 -0.11 -0.11 -0.11 0.13 0.02 0.05 87 1 0.07 0.09 -0.07 -0.13 -0.12 -0.09 0.15 0.07 0.12 88 1 0.10 0.00 -0.15 -0.18 0.01 0.13 0.20 -0.08 -0.10 89 6 0.06 -0.01 -0.05 -0.07 0.03 0.09 -0.04 0.05 0.05 90 1 0.13 -0.06 -0.03 -0.17 0.13 0.06 -0.08 0.14 0.02 91 1 0.07 0.09 -0.17 -0.08 -0.10 0.26 -0.04 -0.02 0.14 92 1 0.12 -0.07 -0.01 -0.14 0.10 0.08 -0.06 0.07 0.07 93 19 -0.03 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 223.0123 223.6843 229.7357 Red. masses -- 4.2005 1.4742 2.9039 Frc consts -- 0.1231 0.0435 0.0903 IR Inten -- 4.5672 87.0682 30.5147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 -0.04 0.02 0.01 0.01 0.00 2 6 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 3 6 -0.01 0.01 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.00 6 1 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 7 1 -0.02 0.00 0.01 0.00 0.03 0.03 0.00 0.00 0.03 8 1 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.03 0.00 9 1 0.00 0.00 -0.03 -0.02 0.03 -0.05 -0.01 0.00 0.02 10 8 -0.02 -0.02 0.01 -0.04 -0.03 0.02 0.01 0.02 -0.01 11 8 0.00 0.02 -0.03 0.01 0.01 0.04 -0.01 -0.02 -0.02 12 8 0.00 0.01 -0.02 0.01 0.02 -0.11 0.01 -0.01 0.02 13 1 0.02 -0.03 0.00 0.04 -0.04 -0.09 -0.01 0.01 0.00 14 8 0.02 -0.01 -0.03 0.01 0.04 -0.04 -0.02 0.02 -0.05 15 1 0.00 -0.02 -0.06 0.45 -0.59 0.62 0.22 -0.33 0.31 16 6 -0.01 0.01 0.02 0.00 -0.02 0.02 0.00 0.02 0.01 17 8 0.01 0.02 0.02 0.01 -0.01 0.01 0.00 0.02 0.01 18 8 -0.01 0.01 0.03 0.02 0.01 0.02 -0.02 0.01 0.01 19 6 0.00 0.02 0.05 0.01 -0.01 -0.02 0.00 0.03 0.06 20 1 0.00 0.02 0.03 0.01 -0.01 -0.02 0.00 0.02 0.04 21 1 -0.02 0.00 0.08 0.01 0.01 -0.03 -0.02 0.00 0.08 22 1 0.02 0.05 0.07 0.01 -0.03 -0.03 0.01 0.06 0.07 23 6 0.00 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.02 24 6 -0.02 0.06 0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 25 6 -0.02 0.07 0.04 0.00 0.00 -0.01 0.02 0.00 0.01 26 6 -0.01 0.00 0.02 -0.01 0.01 0.01 0.04 -0.02 -0.01 27 6 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 -0.02 -0.02 28 1 -0.02 -0.10 -0.01 -0.03 -0.01 0.01 0.03 0.03 -0.01 29 1 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 0.03 30 1 0.04 0.00 0.02 -0.01 0.03 -0.01 0.02 -0.04 0.00 31 1 -0.01 -0.02 0.00 -0.02 0.03 0.04 0.01 -0.04 -0.02 32 1 0.00 0.14 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 33 8 0.03 -0.03 -0.06 0.01 0.00 -0.01 -0.03 0.02 0.01 34 8 -0.01 -0.03 0.04 0.01 0.01 0.00 -0.03 -0.04 0.00 35 8 0.02 0.21 -0.01 -0.02 -0.01 -0.02 0.09 -0.02 0.08 36 1 0.00 0.13 0.00 -0.02 -0.01 -0.04 0.07 -0.01 0.14 37 8 -0.04 -0.03 -0.02 -0.01 -0.02 0.00 0.08 0.00 0.04 38 1 0.00 -0.03 -0.01 -0.01 -0.02 -0.04 0.14 0.01 0.10 39 6 0.01 -0.08 -0.05 0.00 0.00 0.01 0.00 0.03 -0.04 40 8 -0.01 -0.03 -0.06 0.01 0.00 0.01 0.01 0.04 -0.04 41 8 0.01 -0.10 -0.03 -0.01 0.00 0.01 0.01 0.03 -0.05 42 6 0.03 -0.01 0.03 0.01 0.00 0.01 -0.06 -0.01 -0.02 43 6 0.07 0.03 -0.04 0.01 0.00 0.00 -0.04 0.01 0.01 44 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 45 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.01 46 6 0.01 -0.05 0.06 0.01 0.01 0.00 -0.04 -0.05 0.00 47 1 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.06 -0.02 -0.04 48 1 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.03 49 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 50 1 0.02 -0.04 0.06 0.01 0.01 0.00 -0.05 -0.07 -0.02 51 1 0.06 0.03 -0.05 0.01 0.00 0.00 -0.04 0.02 0.02 52 8 0.12 0.07 0.02 0.01 0.00 0.00 -0.05 0.01 -0.01 53 8 0.09 -0.01 -0.10 0.00 0.00 0.00 -0.04 0.01 0.01 54 8 -0.07 -0.01 -0.07 0.00 0.00 0.00 -0.03 -0.02 0.00 55 1 -0.08 0.02 -0.10 0.00 0.00 -0.01 -0.03 0.01 0.02 56 8 0.02 -0.07 -0.08 -0.01 0.01 0.02 0.03 -0.08 -0.09 57 1 0.13 -0.17 -0.04 -0.05 0.04 0.01 0.29 -0.20 -0.02 58 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 59 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.01 60 8 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.07 0.05 61 6 -0.05 0.03 0.04 -0.01 0.00 0.00 0.01 0.01 0.02 62 1 -0.27 -0.25 -0.13 0.00 0.02 0.01 -0.15 -0.21 -0.11 63 1 0.32 0.10 -0.09 -0.03 -0.01 0.01 0.30 0.07 -0.08 64 1 -0.19 0.22 0.34 0.00 -0.02 -0.01 -0.10 0.18 0.23 65 6 0.02 0.03 0.01 0.00 0.01 0.00 -0.01 -0.04 0.02 66 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 67 6 -0.03 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 68 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 69 6 0.03 0.02 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 70 1 0.03 0.06 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.05 71 1 -0.04 0.05 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 72 1 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 73 1 0.03 0.03 0.02 0.01 0.00 0.00 -0.07 -0.03 0.00 74 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.03 75 8 -0.03 0.02 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 76 8 -0.04 -0.05 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 77 1 -0.01 -0.06 0.03 0.00 0.00 0.01 -0.01 -0.02 -0.04 78 8 0.03 0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 79 1 0.04 -0.02 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 80 8 0.03 0.00 0.04 0.00 0.00 -0.01 0.00 0.01 0.06 81 1 -0.01 0.00 0.10 0.00 -0.01 -0.01 -0.02 0.06 0.10 82 6 -0.02 -0.03 0.03 -0.01 0.00 0.00 0.05 0.02 0.00 83 8 -0.05 -0.07 0.03 -0.01 -0.01 0.00 0.09 0.08 -0.04 84 8 -0.03 -0.06 0.03 -0.01 -0.01 0.00 0.06 0.06 0.01 85 6 0.00 0.06 -0.02 0.01 0.01 0.00 -0.04 -0.05 -0.01 86 1 -0.01 0.14 0.07 0.01 0.02 0.01 -0.05 -0.13 -0.09 87 1 0.02 0.08 -0.05 0.01 0.02 0.01 -0.07 -0.10 -0.03 88 1 0.03 0.06 -0.11 0.02 0.00 -0.02 -0.11 -0.02 0.12 89 6 0.00 0.06 0.05 0.00 -0.01 0.01 -0.02 0.04 -0.04 90 1 -0.02 0.16 0.01 0.00 -0.01 0.01 -0.03 0.04 -0.04 91 1 0.01 0.04 0.10 0.00 -0.01 0.01 -0.03 0.02 -0.02 92 1 0.01 0.04 0.12 0.00 0.00 0.00 -0.03 0.05 -0.05 93 19 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 235.8895 237.2800 240.2334 Red. masses -- 1.4649 4.3768 4.9285 Frc consts -- 0.0480 0.1452 0.1676 IR Inten -- 4.2478 18.1843 4.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.09 -0.05 0.01 -0.03 0.02 2 6 0.00 0.01 0.00 0.00 -0.05 0.04 -0.01 0.01 -0.03 3 6 0.00 0.01 0.00 0.00 -0.08 0.04 0.00 0.02 -0.02 4 6 0.00 0.01 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.01 5 6 0.00 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.02 6 1 0.00 0.00 0.00 0.08 0.01 0.00 -0.03 0.00 -0.01 7 1 0.00 0.00 -0.01 0.04 -0.01 -0.02 -0.01 0.00 0.04 8 1 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.01 -0.02 0.02 9 1 -0.01 0.01 0.00 0.01 -0.06 0.18 -0.02 0.02 -0.06 10 8 -0.01 0.00 0.00 0.07 0.13 -0.03 0.00 -0.05 0.00 11 8 0.00 0.00 0.02 -0.02 -0.07 0.00 -0.02 0.00 -0.06 12 8 0.00 0.01 -0.01 0.07 -0.12 0.24 -0.02 0.03 -0.08 13 1 0.00 0.00 -0.01 -0.05 0.05 0.14 0.02 -0.03 -0.05 14 8 0.01 -0.01 0.02 -0.13 0.04 0.01 0.05 -0.01 -0.05 15 1 -0.05 0.08 -0.07 0.25 -0.40 0.58 -0.01 0.01 -0.16 16 6 0.00 -0.01 0.00 0.01 0.03 -0.07 0.00 0.01 0.04 17 8 0.00 -0.01 -0.01 -0.02 -0.02 -0.04 0.01 0.03 0.03 18 8 0.01 0.00 -0.01 -0.02 -0.02 -0.12 -0.03 0.02 0.08 19 6 0.00 -0.02 -0.03 0.00 0.00 -0.01 -0.01 0.04 0.08 20 1 0.00 -0.01 -0.03 0.00 0.01 0.01 -0.01 0.03 0.06 21 1 0.01 0.00 -0.05 0.02 -0.02 0.00 -0.04 0.01 0.12 22 1 0.00 -0.04 -0.05 -0.01 0.01 -0.01 0.00 0.09 0.11 23 6 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 24 6 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.02 -0.03 0.01 25 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.01 26 6 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.02 27 6 -0.01 0.00 0.01 -0.02 -0.03 -0.03 0.01 -0.01 -0.04 28 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.05 0.02 0.00 29 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.01 30 1 -0.01 0.01 0.00 -0.03 -0.06 0.03 -0.01 -0.03 -0.01 31 1 -0.01 0.01 0.02 -0.02 -0.03 -0.03 0.02 -0.03 -0.05 32 1 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 33 8 0.00 0.00 0.00 -0.04 0.01 0.01 -0.04 0.01 0.04 34 8 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 0.02 35 8 -0.02 0.00 -0.01 -0.03 -0.01 0.00 0.04 -0.05 0.02 36 1 -0.02 0.00 -0.03 -0.02 0.01 -0.01 0.03 -0.03 0.05 37 8 -0.01 -0.01 0.00 -0.02 0.03 0.02 0.03 0.03 0.00 38 1 -0.02 -0.02 -0.03 -0.01 0.04 0.07 0.04 0.04 0.05 39 6 0.01 0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.01 40 8 0.02 0.00 0.01 0.05 0.03 -0.02 -0.03 0.01 0.00 41 8 0.01 0.00 0.01 0.05 0.03 -0.02 -0.03 0.01 -0.01 42 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 43 6 -0.01 -0.02 0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.03 44 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.04 45 6 0.01 0.01 0.00 0.00 0.02 0.00 -0.02 0.01 -0.01 46 6 0.01 0.02 -0.02 0.00 0.01 0.01 -0.03 -0.01 0.01 47 1 0.03 -0.01 0.02 0.01 0.01 0.01 -0.03 0.00 -0.01 48 1 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 49 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.04 0.01 0.00 50 1 0.02 0.02 -0.02 0.01 0.03 0.01 -0.04 -0.01 0.02 51 1 0.00 -0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.02 -0.05 52 8 -0.02 -0.03 0.00 0.04 0.01 0.00 0.01 0.01 -0.02 53 8 -0.02 0.00 0.02 0.05 -0.03 -0.03 0.03 -0.04 -0.01 54 8 0.03 0.01 0.03 0.02 0.00 -0.01 0.02 -0.02 -0.07 55 1 0.03 0.00 0.03 0.02 -0.01 -0.02 0.02 -0.02 -0.04 56 8 0.00 0.03 0.04 -0.01 0.02 0.01 0.02 0.00 -0.02 57 1 -0.10 0.08 0.01 -0.04 0.04 0.00 0.13 -0.04 0.01 58 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 59 8 0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 60 8 0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.01 0.02 61 6 -0.01 0.01 0.02 -0.03 0.01 0.02 -0.02 0.01 0.02 62 1 -0.32 -0.37 -0.21 -0.06 -0.01 0.00 0.03 0.08 0.06 63 1 0.48 0.12 -0.15 0.00 0.01 0.01 -0.11 -0.01 0.05 64 1 -0.22 0.28 0.43 -0.04 0.02 0.05 0.02 -0.04 -0.05 65 6 -0.02 -0.01 -0.02 0.01 0.04 0.00 0.01 0.03 0.04 66 6 0.02 0.00 0.01 0.03 0.02 0.02 0.11 0.02 0.03 67 6 0.02 -0.02 -0.01 0.02 0.00 0.00 0.10 -0.05 -0.01 68 6 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.04 -0.04 -0.01 69 6 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.03 -0.03 0.00 70 1 -0.01 -0.03 -0.03 0.03 0.06 -0.02 0.01 0.08 0.04 71 1 0.04 -0.02 -0.03 0.04 0.00 -0.03 0.17 -0.08 -0.15 72 1 -0.01 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.11 0.01 73 1 -0.01 -0.01 -0.02 0.07 0.01 0.00 0.05 -0.03 -0.03 74 1 0.00 0.00 0.00 0.02 0.03 0.04 0.04 0.02 0.05 75 8 0.02 0.00 0.01 -0.01 0.04 0.00 -0.05 0.02 0.01 76 8 0.04 0.04 0.00 0.05 0.01 -0.02 0.23 0.06 -0.16 77 1 0.02 0.06 -0.02 0.04 0.03 -0.04 0.14 0.10 -0.29 78 8 -0.04 -0.04 0.00 -0.05 -0.03 0.01 -0.20 -0.09 -0.01 79 1 -0.07 -0.06 0.06 -0.09 -0.08 0.10 -0.36 -0.23 0.32 80 8 -0.02 0.03 0.00 0.00 0.01 -0.03 -0.01 0.04 -0.04 81 1 -0.03 0.11 0.03 0.01 0.02 -0.04 0.02 0.07 -0.07 82 6 -0.02 0.01 -0.03 -0.03 -0.01 0.02 -0.02 0.01 0.08 83 8 -0.02 0.01 -0.01 -0.06 -0.05 0.04 -0.04 -0.02 0.08 84 8 -0.01 0.01 -0.04 -0.04 -0.04 0.02 -0.04 -0.01 0.09 85 6 0.03 -0.02 0.01 0.01 0.05 0.01 -0.04 0.08 0.04 86 1 0.05 -0.04 -0.01 0.01 0.11 0.08 -0.06 0.14 0.10 87 1 0.03 -0.01 0.06 0.03 0.08 0.01 -0.03 0.08 -0.01 88 1 0.05 -0.04 0.00 0.05 0.03 -0.08 -0.04 0.09 -0.01 89 6 0.00 -0.01 0.01 -0.03 0.00 -0.02 0.01 0.01 -0.01 90 1 -0.01 -0.01 0.01 -0.05 -0.01 -0.02 0.02 0.01 -0.01 91 1 0.00 -0.02 0.02 -0.04 -0.04 0.01 0.01 0.04 -0.03 92 1 -0.01 0.00 0.00 -0.06 0.04 -0.06 0.02 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 244.8620 248.6227 260.3498 Red. masses -- 4.4565 6.6049 5.3557 Frc consts -- 0.1574 0.2405 0.2139 IR Inten -- 13.0041 3.3951 2.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 -0.01 0.02 -0.03 0.01 0.00 0.00 2 6 0.02 -0.04 -0.05 0.07 -0.02 0.02 -0.01 0.00 -0.01 3 6 0.00 -0.03 -0.01 0.01 -0.06 0.02 0.00 0.00 0.00 4 6 0.00 -0.05 -0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 5 6 0.03 -0.08 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.00 6 1 0.01 -0.01 -0.02 0.07 -0.04 0.00 -0.01 0.00 0.00 7 1 0.03 -0.02 0.05 0.06 -0.01 -0.06 0.00 0.00 0.01 8 1 0.05 -0.05 0.02 0.02 0.07 -0.05 0.01 -0.01 0.01 9 1 0.04 -0.04 -0.03 0.16 -0.07 -0.02 -0.01 0.00 0.00 10 8 0.05 -0.04 -0.02 0.00 -0.02 0.02 0.01 0.00 -0.01 11 8 -0.01 0.01 -0.14 0.11 0.08 0.05 -0.01 -0.01 -0.02 12 8 -0.01 -0.03 0.03 -0.04 -0.03 0.10 0.00 0.00 0.00 13 1 -0.01 -0.01 0.03 -0.07 0.07 0.07 0.01 -0.01 0.00 14 8 -0.03 0.02 -0.12 -0.12 0.04 0.02 0.01 0.00 -0.01 15 1 0.12 -0.23 0.10 0.05 -0.08 0.28 0.00 0.00 -0.02 16 6 0.00 0.06 0.02 -0.01 0.01 -0.04 0.00 0.00 0.00 17 8 0.01 0.07 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 18 8 -0.09 0.02 0.08 0.00 0.00 -0.09 -0.01 0.00 0.01 19 6 -0.03 0.11 0.22 0.00 0.00 0.00 0.00 0.01 0.01 20 1 -0.03 0.08 0.18 0.00 0.00 0.00 0.00 0.00 0.01 21 1 -0.10 -0.01 0.33 0.00 -0.02 0.01 -0.01 0.00 0.02 22 1 0.00 0.27 0.29 0.01 0.01 0.01 0.00 0.02 0.02 23 6 0.07 -0.01 0.00 0.07 -0.04 -0.01 0.00 0.01 0.00 24 6 0.01 -0.03 0.01 0.06 0.04 0.00 -0.01 0.00 0.00 25 6 0.01 -0.02 -0.02 0.00 0.06 0.03 0.01 -0.01 0.00 26 6 0.01 0.00 -0.04 0.00 0.07 0.02 0.00 -0.01 0.00 27 6 0.05 -0.03 -0.10 0.08 0.06 0.05 0.00 -0.01 -0.01 28 1 0.13 0.03 0.00 -0.04 -0.06 -0.06 0.01 0.02 0.00 29 1 -0.01 -0.04 -0.03 0.04 0.00 -0.02 0.01 0.00 0.01 30 1 0.00 -0.05 0.00 0.04 0.10 -0.01 0.01 -0.01 0.00 31 1 0.10 -0.04 -0.15 0.06 0.11 0.06 0.00 -0.02 -0.01 32 1 0.00 -0.06 0.02 0.05 0.17 -0.05 -0.04 -0.03 -0.01 33 8 0.00 0.00 0.04 0.21 -0.09 -0.12 -0.01 0.01 0.01 34 8 0.02 0.02 0.02 0.04 -0.05 0.02 -0.03 0.08 0.05 35 8 0.00 -0.03 -0.02 -0.01 0.18 -0.05 -0.02 -0.04 0.00 36 1 0.01 -0.01 -0.03 -0.02 0.09 -0.07 -0.01 -0.02 -0.02 37 8 -0.05 0.12 -0.06 -0.08 0.05 -0.08 0.00 -0.01 0.00 38 1 -0.10 0.14 0.04 -0.12 0.04 -0.10 0.03 -0.01 0.02 39 6 -0.03 -0.03 0.04 -0.01 -0.06 0.05 0.00 0.01 0.01 40 8 -0.09 -0.05 0.05 -0.08 -0.08 0.06 0.01 0.01 0.01 41 8 -0.08 -0.04 0.05 -0.06 -0.09 0.09 0.00 0.02 0.00 42 6 0.02 0.00 0.01 -0.02 0.01 0.00 0.02 -0.04 0.03 43 6 0.00 -0.02 0.01 -0.05 0.04 0.00 0.04 0.07 0.05 44 6 0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.07 45 6 0.00 0.04 0.00 0.00 -0.03 0.01 -0.01 0.00 0.04 46 6 0.01 0.03 0.00 0.02 -0.02 0.01 0.00 0.01 0.02 47 1 0.04 0.00 0.02 0.00 0.00 0.01 0.07 -0.07 0.05 48 1 -0.01 -0.01 0.00 0.02 0.02 0.02 0.02 0.02 0.06 49 1 0.00 0.03 0.00 -0.02 -0.03 0.01 0.05 0.03 0.03 50 1 -0.01 0.05 0.02 0.00 -0.04 0.00 0.02 0.03 0.03 51 1 0.00 -0.02 0.01 -0.01 0.05 -0.01 0.18 0.12 0.05 52 8 -0.01 -0.02 0.00 -0.05 -0.01 0.00 -0.02 -0.09 0.03 53 8 -0.01 -0.02 0.02 -0.09 0.09 0.04 -0.07 0.22 0.08 54 8 0.05 0.01 0.03 -0.07 -0.01 -0.05 -0.02 0.01 0.06 55 1 0.06 -0.02 0.03 -0.08 0.04 -0.04 -0.03 0.05 0.10 56 8 -0.02 0.06 0.05 0.01 -0.03 0.02 -0.11 0.01 -0.02 57 1 -0.18 0.14 0.00 -0.10 0.00 -0.01 -0.05 -0.03 0.00 58 6 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.03 -0.03 59 8 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.03 60 8 -0.01 -0.04 -0.04 0.00 0.04 0.02 0.03 -0.07 -0.09 61 6 0.01 -0.01 -0.03 0.03 -0.01 -0.03 0.05 -0.02 -0.06 62 1 -0.06 -0.12 -0.08 0.10 0.04 0.02 -0.08 -0.25 -0.16 63 1 0.14 0.03 -0.09 -0.05 -0.03 -0.01 0.30 0.05 -0.18 64 1 -0.04 0.06 0.07 0.07 -0.05 -0.11 -0.05 0.13 0.13 65 6 -0.01 0.00 -0.03 -0.03 -0.05 0.04 0.05 0.06 0.02 66 6 -0.02 0.00 0.00 0.03 -0.03 -0.01 -0.03 0.00 -0.03 67 6 -0.02 0.01 0.00 0.03 -0.05 -0.01 -0.02 -0.01 0.00 68 6 0.00 0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.01 -0.02 69 6 0.00 0.00 0.00 -0.08 -0.02 -0.01 0.00 0.10 -0.04 70 1 0.00 -0.03 -0.05 -0.06 -0.07 0.09 0.00 0.12 0.13 71 1 -0.03 0.02 0.03 0.06 -0.07 -0.07 -0.03 -0.01 0.01 72 1 -0.01 0.02 0.01 -0.01 -0.09 -0.01 -0.03 -0.02 0.01 73 1 0.01 0.01 0.01 -0.15 -0.03 -0.06 -0.06 0.08 -0.12 74 1 0.00 0.00 -0.01 -0.02 -0.04 -0.03 -0.02 0.02 0.02 75 8 0.02 0.00 0.00 -0.01 -0.06 0.00 -0.01 0.05 -0.05 76 8 -0.05 0.00 0.06 0.09 0.03 -0.10 -0.01 -0.07 -0.07 77 1 -0.03 0.01 0.10 0.04 0.02 -0.20 0.00 -0.10 -0.09 78 8 0.04 0.01 0.01 -0.08 -0.04 -0.03 0.00 0.02 -0.01 79 1 0.08 0.05 -0.07 -0.15 -0.07 0.10 -0.01 -0.02 0.00 80 8 0.00 0.00 0.00 -0.03 0.02 0.03 -0.02 -0.13 -0.14 81 1 0.00 0.00 0.00 -0.02 0.02 0.01 -0.03 0.00 -0.10 82 6 -0.02 0.00 -0.05 0.04 0.02 0.03 0.13 -0.04 0.10 83 8 -0.02 0.00 -0.03 0.07 0.07 0.00 0.08 -0.11 0.05 84 8 -0.01 0.00 -0.06 0.05 0.07 0.04 0.11 -0.04 0.12 85 6 0.04 -0.03 0.00 -0.05 -0.02 0.01 -0.11 0.07 -0.08 86 1 0.06 -0.05 -0.02 -0.07 -0.08 -0.05 -0.21 0.20 0.04 87 1 0.05 -0.01 0.06 -0.08 -0.07 -0.02 -0.10 0.04 -0.30 88 1 0.07 -0.05 -0.02 -0.11 0.01 0.13 -0.16 0.14 -0.07 89 6 0.06 -0.03 0.02 0.07 -0.05 0.05 0.00 -0.01 -0.01 90 1 0.11 -0.03 0.02 0.11 -0.05 0.04 0.00 -0.02 0.00 91 1 0.08 0.07 -0.06 0.08 0.04 -0.03 -0.01 -0.01 -0.01 92 1 0.12 -0.10 0.08 0.13 -0.12 0.10 -0.01 0.00 -0.02 93 19 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 272.6556 278.4192 281.1226 Red. masses -- 6.2528 3.9823 4.9099 Frc consts -- 0.2739 0.1819 0.2286 IR Inten -- 0.8078 5.1665 6.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.02 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 8 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.06 -0.01 0.02 9 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.06 0.01 -0.02 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.04 -0.03 -0.03 11 8 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.04 -0.05 -0.05 12 8 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 -0.03 13 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 14 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.04 15 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.06 16 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.03 0.05 20 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.02 0.06 21 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.03 -0.01 0.09 22 1 0.00 -0.01 0.00 -0.01 0.04 0.03 -0.02 0.09 0.07 23 6 -0.01 0.00 0.00 0.03 0.00 0.03 -0.06 0.00 -0.03 24 6 -0.01 0.00 0.01 0.06 0.03 -0.02 -0.01 0.04 -0.04 25 6 0.00 -0.01 0.00 0.01 0.03 0.00 -0.03 0.03 0.05 26 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.05 0.04 27 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.07 -0.02 28 1 -0.01 0.00 0.00 0.11 -0.02 0.10 -0.12 0.08 -0.15 29 1 0.00 -0.01 0.00 0.03 0.06 0.03 0.04 0.04 0.05 30 1 0.00 0.00 0.00 0.04 0.01 0.01 0.03 -0.09 0.07 31 1 0.00 -0.01 0.00 0.04 -0.01 -0.03 -0.03 -0.11 -0.03 32 1 -0.02 -0.01 0.00 0.14 -0.02 0.06 0.04 0.16 -0.04 33 8 0.00 0.00 0.00 -0.05 0.11 0.07 0.05 -0.08 -0.12 34 8 -0.01 0.01 0.03 0.10 0.00 -0.14 0.01 -0.02 -0.10 35 8 0.00 -0.01 0.00 -0.06 -0.07 -0.02 -0.02 0.11 0.02 36 1 0.00 0.00 0.00 -0.04 -0.05 -0.08 -0.02 0.10 0.00 37 8 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 -0.08 0.03 38 1 0.00 0.00 0.00 -0.08 -0.06 -0.13 0.10 -0.05 0.13 39 6 0.00 0.01 -0.01 0.01 -0.05 -0.02 -0.01 0.11 0.12 40 8 0.00 0.01 -0.01 -0.01 -0.05 -0.02 0.09 0.11 0.12 41 8 0.00 0.01 -0.01 0.00 -0.04 -0.05 0.06 0.08 0.20 42 6 0.02 -0.01 0.02 0.03 0.04 -0.06 -0.01 0.01 -0.03 43 6 0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 44 6 0.00 0.01 0.02 0.02 -0.04 0.01 0.00 -0.02 0.00 45 6 -0.01 0.01 0.01 0.04 -0.07 -0.04 0.01 -0.03 -0.02 46 6 0.00 0.00 0.03 0.08 0.02 -0.12 0.01 0.00 -0.06 47 1 0.02 -0.03 0.00 0.03 0.07 -0.01 -0.01 0.02 -0.02 48 1 -0.01 0.01 0.01 0.12 0.04 0.00 0.04 0.01 -0.01 49 1 -0.01 0.02 0.01 0.10 -0.10 -0.05 0.03 -0.05 -0.03 50 1 0.00 0.01 0.04 0.10 0.00 -0.16 0.04 -0.01 -0.08 51 1 0.04 0.02 0.00 0.00 0.04 0.04 -0.02 -0.01 0.02 52 8 0.01 -0.01 0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.02 53 8 -0.01 0.04 -0.01 -0.02 0.04 -0.03 0.00 -0.02 -0.02 54 8 0.00 0.02 0.02 -0.14 0.01 0.03 -0.04 0.01 0.03 55 1 0.01 -0.01 -0.01 -0.16 0.10 0.00 -0.04 0.03 0.03 56 8 -0.01 0.00 -0.01 -0.07 -0.02 0.02 -0.01 -0.01 0.01 57 1 0.02 -0.02 0.00 -0.36 0.10 -0.06 -0.11 0.04 -0.01 58 6 0.01 -0.01 -0.01 0.04 -0.03 0.00 0.01 0.00 0.00 59 8 0.01 -0.01 -0.02 0.04 -0.04 0.01 0.01 -0.01 0.01 60 8 0.01 -0.03 -0.04 0.04 0.02 0.06 0.01 0.03 0.04 61 6 0.04 -0.02 -0.05 -0.10 0.03 0.19 -0.04 0.01 0.07 62 1 0.15 0.09 0.04 -0.15 0.25 0.16 -0.06 0.09 0.06 63 1 -0.13 -0.05 0.00 -0.19 -0.06 0.35 -0.06 -0.01 0.13 64 1 0.10 -0.11 -0.19 -0.07 -0.04 0.18 -0.04 0.00 0.08 65 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 66 6 -0.03 0.05 0.05 0.00 0.00 -0.01 0.00 0.01 0.00 67 6 -0.03 0.07 0.07 -0.01 0.00 -0.01 -0.01 0.01 -0.01 68 6 0.01 0.11 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.03 69 6 -0.02 0.03 0.00 -0.03 0.01 -0.02 0.00 0.01 -0.02 70 1 0.00 0.03 -0.02 -0.02 0.00 0.05 0.00 0.03 0.02 71 1 -0.03 0.10 0.08 -0.01 0.01 0.00 -0.01 0.03 0.00 72 1 0.04 0.11 -0.04 0.01 0.00 -0.05 0.02 0.03 -0.04 73 1 -0.07 0.03 0.06 -0.05 0.01 -0.03 0.02 0.01 -0.01 74 1 0.03 0.04 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 75 8 -0.11 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 76 8 -0.03 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 77 1 0.01 -0.09 -0.03 0.00 -0.04 -0.03 0.00 -0.02 0.03 78 8 -0.14 -0.16 0.19 -0.01 -0.03 0.00 0.01 -0.02 0.01 79 1 -0.23 -0.36 0.35 -0.01 -0.06 0.01 0.01 -0.05 0.00 80 8 0.02 0.27 0.14 0.02 0.01 0.03 0.03 0.01 0.01 81 1 0.03 0.14 0.10 -0.01 0.04 0.08 0.01 0.01 0.03 82 6 0.10 -0.07 -0.08 0.03 -0.01 0.02 0.02 -0.01 0.02 83 8 0.09 -0.11 -0.11 0.03 -0.01 0.01 0.01 -0.02 0.02 84 8 0.14 -0.10 -0.13 0.03 0.00 0.03 0.01 -0.02 0.02 85 6 0.00 -0.06 -0.17 -0.03 0.01 -0.01 -0.02 0.02 -0.01 86 1 -0.04 -0.02 -0.14 -0.05 0.02 0.00 -0.04 0.05 0.02 87 1 0.00 -0.07 -0.25 -0.03 -0.01 -0.06 -0.02 0.02 -0.05 88 1 -0.02 -0.03 -0.15 -0.05 0.03 0.01 -0.03 0.03 -0.01 89 6 0.00 0.01 -0.01 0.01 0.03 0.08 -0.02 -0.14 -0.15 90 1 -0.01 0.01 -0.01 0.00 0.13 0.05 -0.02 -0.42 -0.05 91 1 -0.01 0.00 -0.01 0.02 0.03 0.13 -0.06 -0.16 -0.24 92 1 -0.01 0.01 -0.01 0.03 0.00 0.16 -0.09 -0.03 -0.39 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 287.2378 295.2556 301.1014 Red. masses -- 5.6756 1.9843 6.1790 Frc consts -- 0.2759 0.1019 0.3301 IR Inten -- 4.8832 77.6730 17.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.01 0.02 0.05 -0.01 -0.02 2 6 -0.03 -0.01 -0.02 -0.04 0.00 0.01 0.09 0.00 0.02 3 6 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.04 -0.03 -0.01 4 6 0.00 0.00 0.01 -0.01 0.02 0.02 0.02 -0.04 -0.05 5 6 0.01 -0.02 0.01 -0.04 0.01 0.02 0.07 0.02 -0.05 6 1 -0.03 0.02 -0.01 -0.04 0.01 0.01 0.12 -0.05 -0.01 7 1 -0.03 0.00 0.03 -0.03 0.01 0.01 0.09 -0.02 -0.06 8 1 0.01 -0.04 0.03 -0.07 -0.03 0.01 0.11 0.11 -0.06 9 1 -0.05 0.00 0.01 -0.04 0.01 0.04 0.09 -0.01 -0.06 10 8 0.02 0.01 -0.03 -0.03 0.05 0.00 0.03 -0.10 0.04 11 8 -0.05 -0.02 -0.05 -0.04 0.00 -0.01 0.10 -0.01 0.09 12 8 0.03 -0.02 0.00 0.07 -0.04 -0.01 -0.16 0.10 0.01 13 1 0.03 -0.04 0.00 0.08 -0.11 0.00 -0.16 0.22 0.01 14 8 0.03 -0.01 -0.02 0.04 -0.01 0.02 -0.08 0.03 -0.02 15 1 0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.03 0.06 0.06 16 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 17 8 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 18 8 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 19 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 0.01 0.03 20 1 -0.01 0.01 0.02 0.01 -0.01 -0.04 -0.01 0.00 0.03 21 1 -0.01 0.00 0.03 0.02 0.02 -0.07 -0.01 -0.02 0.05 22 1 -0.01 0.03 0.03 0.01 -0.07 -0.05 -0.01 0.05 0.04 23 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.02 0.01 0.00 0.01 -0.03 -0.03 0.00 0.00 25 6 0.00 0.00 0.03 0.01 0.01 -0.04 -0.02 0.00 -0.01 26 6 -0.01 -0.03 0.04 0.01 0.02 -0.05 -0.01 0.00 -0.01 27 6 -0.02 -0.04 -0.01 -0.02 0.02 -0.02 0.01 0.02 0.04 28 1 -0.01 0.03 -0.02 -0.02 -0.02 0.00 0.01 -0.02 0.02 29 1 0.04 0.01 0.03 0.00 0.02 -0.03 -0.01 0.00 0.00 30 1 0.03 -0.04 0.05 0.01 0.02 -0.06 -0.02 0.02 -0.02 31 1 0.00 -0.08 -0.03 0.00 0.02 -0.04 -0.04 0.07 0.09 32 1 -0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 33 8 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 0.02 0.02 34 8 0.00 0.07 0.06 -0.01 0.05 -0.01 -0.03 -0.01 -0.04 35 8 -0.09 -0.02 -0.03 0.04 -0.02 0.00 0.01 0.01 0.01 36 1 -0.06 -0.01 -0.10 0.02 -0.01 0.04 0.00 0.00 0.04 37 8 -0.02 -0.07 0.03 -0.03 0.08 -0.09 0.00 -0.01 0.00 38 1 -0.06 -0.10 -0.08 0.58 0.25 0.63 0.24 0.05 0.24 39 6 -0.01 0.04 0.01 0.00 -0.03 0.04 0.01 -0.01 -0.01 40 8 0.03 0.04 0.00 0.00 -0.03 0.04 0.01 -0.01 -0.01 41 8 0.01 0.05 0.00 0.00 -0.04 0.06 0.02 -0.01 -0.01 42 6 0.08 0.00 0.03 0.00 0.01 -0.02 -0.06 -0.01 -0.05 43 6 0.08 0.11 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 44 6 0.03 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.04 45 6 0.02 -0.01 0.04 0.00 -0.01 0.00 -0.02 -0.02 -0.02 46 6 0.04 0.00 0.05 0.01 0.01 -0.02 -0.05 0.00 -0.06 47 1 0.05 0.01 0.01 0.00 0.02 -0.01 -0.05 0.00 -0.03 48 1 0.05 0.04 0.04 0.01 0.00 0.00 -0.01 0.00 -0.07 49 1 0.04 0.04 0.04 0.01 -0.02 0.00 -0.02 -0.06 -0.02 50 1 0.07 0.01 0.05 0.03 0.00 -0.04 -0.05 -0.02 -0.07 51 1 0.13 0.11 -0.03 0.00 0.01 0.01 -0.06 -0.06 -0.03 52 8 0.10 0.05 0.04 0.00 0.01 -0.01 -0.06 -0.04 -0.07 53 8 0.04 0.15 0.06 0.01 0.00 0.01 0.04 -0.07 0.05 54 8 -0.09 -0.01 -0.11 -0.02 0.00 0.00 -0.04 0.00 -0.03 55 1 -0.10 0.05 -0.20 -0.03 0.01 -0.01 -0.03 -0.01 -0.08 56 8 -0.05 -0.02 -0.04 -0.02 -0.02 -0.02 -0.04 0.00 0.01 57 1 -0.06 -0.08 -0.04 0.20 -0.07 0.03 0.08 0.01 0.04 58 6 0.06 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.01 0.01 59 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.01 60 8 0.05 -0.09 -0.07 0.00 0.00 0.01 -0.03 0.06 0.06 61 6 0.00 -0.01 0.02 -0.02 0.01 0.03 -0.04 0.03 0.04 62 1 0.02 0.08 0.05 -0.04 0.03 0.02 -0.10 -0.02 -0.01 63 1 -0.08 -0.04 0.08 -0.02 -0.01 0.06 0.05 0.03 0.03 64 1 0.03 -0.06 -0.03 -0.02 0.00 0.04 -0.07 0.07 0.11 65 6 0.00 -0.09 0.01 0.01 0.00 0.00 0.03 0.04 -0.03 66 6 -0.01 -0.07 0.03 0.00 0.00 0.01 0.02 0.02 0.10 67 6 0.02 -0.05 0.10 0.00 0.00 0.02 0.02 0.05 0.14 68 6 -0.03 -0.06 0.14 0.00 0.00 0.01 0.02 0.02 0.10 69 6 0.01 -0.01 0.08 0.01 0.00 0.01 0.08 0.02 0.06 70 1 0.04 -0.11 -0.07 0.01 0.01 -0.01 0.07 0.09 -0.06 71 1 0.03 -0.12 0.04 0.00 0.00 0.01 0.04 0.03 0.10 72 1 -0.09 -0.13 0.19 0.00 0.00 0.02 -0.02 -0.02 0.14 73 1 -0.11 -0.03 0.04 0.01 0.00 0.01 0.12 0.03 0.12 74 1 -0.10 -0.09 -0.01 0.00 0.00 0.01 0.00 0.02 0.12 75 8 -0.03 -0.10 0.05 -0.01 0.00 0.01 -0.08 0.05 0.06 76 8 0.07 0.05 -0.06 0.01 0.00 0.00 0.08 0.04 0.02 77 1 0.01 0.02 -0.22 0.00 0.00 -0.01 0.04 0.07 -0.04 78 8 -0.06 0.12 0.00 -0.01 0.02 0.01 -0.04 0.23 0.07 79 1 -0.09 0.20 0.08 -0.01 0.03 0.02 -0.09 0.22 0.17 80 8 -0.12 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.14 -0.08 81 1 -0.06 0.02 -0.05 0.00 0.02 0.00 0.01 -0.05 -0.10 82 6 -0.05 0.01 -0.08 0.00 0.00 -0.01 0.05 -0.03 -0.06 83 8 -0.01 0.07 -0.10 0.00 -0.01 -0.01 0.02 -0.09 -0.06 84 8 -0.04 0.07 -0.08 0.00 0.00 -0.01 0.07 -0.09 -0.09 85 6 0.10 -0.10 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.10 86 1 0.18 -0.22 -0.11 0.01 -0.01 -0.01 0.01 0.01 -0.06 87 1 0.10 -0.09 0.17 0.01 -0.01 0.00 0.03 -0.02 -0.13 88 1 0.13 -0.15 0.03 0.01 -0.01 -0.01 0.03 -0.03 -0.13 89 6 -0.02 0.00 -0.05 0.02 -0.04 0.04 0.00 0.00 0.02 90 1 -0.02 -0.05 -0.03 0.02 -0.05 0.04 -0.01 0.03 0.01 91 1 -0.03 -0.02 -0.05 0.02 -0.03 0.03 0.00 0.00 0.04 92 1 -0.04 0.03 -0.10 0.02 -0.05 0.03 0.00 0.00 0.03 93 19 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 304.9529 312.5741 314.8011 Red. masses -- 1.9315 3.3856 4.1505 Frc consts -- 0.1058 0.1949 0.2423 IR Inten -- 55.3368 19.8317 43.9555 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.02 2 6 0.04 0.00 0.00 0.02 -0.01 0.02 0.02 0.01 0.00 3 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 -0.03 0.01 4 6 0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.00 -0.01 0.00 5 6 0.05 0.01 -0.03 0.04 0.02 -0.03 0.03 -0.01 -0.01 6 1 0.05 -0.03 -0.01 0.07 -0.02 -0.01 -0.01 -0.03 0.01 7 1 0.04 -0.01 -0.02 0.05 -0.01 -0.04 0.00 0.00 0.01 8 1 0.07 0.05 -0.02 0.06 0.06 -0.04 0.05 0.00 0.01 9 1 0.03 0.00 -0.03 -0.04 0.03 0.00 0.13 -0.06 -0.02 10 8 0.02 -0.06 0.02 0.02 -0.05 0.02 0.03 -0.03 0.00 11 8 0.04 0.00 0.03 0.03 -0.11 0.09 0.00 0.20 -0.10 12 8 -0.08 0.05 0.00 -0.11 0.08 0.00 0.04 -0.07 0.02 13 1 -0.09 0.12 -0.01 -0.10 0.16 0.00 0.10 -0.14 0.06 14 8 -0.03 0.01 -0.02 -0.04 0.01 -0.01 0.00 0.00 -0.03 15 1 -0.01 0.02 0.01 -0.01 0.03 0.03 0.01 -0.03 -0.03 16 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 -0.02 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.03 20 1 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 0.03 21 1 -0.01 -0.01 0.04 0.00 -0.01 0.01 -0.02 -0.02 0.05 22 1 -0.01 0.04 0.03 0.00 0.00 0.00 -0.02 0.06 0.04 23 6 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.03 24 6 -0.01 0.00 0.02 -0.03 0.02 -0.02 0.01 0.05 -0.03 25 6 -0.02 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.04 -0.02 26 6 -0.01 -0.02 0.01 -0.02 -0.01 -0.03 -0.03 0.04 0.05 27 6 0.00 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.05 0.04 28 1 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 0.04 29 1 0.03 0.00 0.01 0.00 0.00 -0.04 0.03 0.07 0.00 30 1 0.02 0.00 -0.01 -0.05 -0.04 0.01 0.00 0.12 -0.01 31 1 -0.02 0.01 0.04 -0.05 0.02 0.03 0.00 0.04 0.02 32 1 0.01 -0.01 0.03 -0.08 -0.04 -0.04 -0.04 0.00 -0.04 33 8 -0.03 0.02 0.03 -0.05 0.02 -0.01 -0.01 0.07 0.00 34 8 0.00 -0.03 0.01 -0.06 0.19 0.05 -0.04 0.14 0.03 35 8 -0.06 0.00 -0.01 0.02 -0.02 -0.03 -0.15 -0.06 -0.08 36 1 -0.04 0.02 -0.06 -0.01 -0.06 0.02 -0.15 -0.11 -0.12 37 8 -0.03 -0.06 -0.02 -0.03 0.11 -0.01 0.03 -0.18 0.04 38 1 0.64 0.10 0.64 -0.37 0.05 -0.22 0.18 -0.19 -0.07 39 6 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.04 40 8 0.01 0.01 -0.03 0.02 -0.02 0.01 0.02 -0.03 0.05 41 8 0.01 0.02 -0.05 0.04 -0.04 0.05 -0.01 0.00 0.03 42 6 0.02 -0.01 0.02 0.02 0.01 -0.04 -0.02 0.01 0.01 43 6 0.01 0.02 0.00 0.02 0.02 0.01 0.00 -0.02 -0.01 44 6 0.01 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 45 6 0.01 0.01 0.01 0.00 -0.02 0.01 0.01 -0.03 0.02 46 6 0.01 0.00 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 47 1 0.01 -0.01 0.00 0.02 0.01 -0.03 0.00 0.02 0.04 48 1 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 -0.02 49 1 0.00 0.02 0.01 0.02 -0.03 0.02 -0.02 -0.06 0.03 50 1 0.00 0.01 0.04 0.05 0.00 -0.06 0.06 -0.01 -0.05 51 1 0.03 0.02 0.00 0.03 0.04 0.03 -0.01 -0.03 -0.01 52 8 0.03 0.01 0.02 0.01 0.02 -0.01 -0.03 -0.04 -0.02 53 8 0.00 0.03 -0.01 0.01 0.03 0.01 0.00 -0.03 0.01 54 8 0.02 0.00 0.00 0.02 0.00 0.02 0.01 -0.01 0.00 55 1 0.02 0.00 0.00 0.02 0.01 0.03 0.01 -0.01 0.00 56 8 0.00 0.02 0.02 0.02 -0.05 -0.05 0.08 -0.06 -0.02 57 1 -0.13 0.04 -0.01 0.65 -0.23 0.10 0.66 -0.23 0.12 58 6 0.02 0.00 0.00 0.02 -0.03 -0.02 -0.05 0.02 0.02 59 8 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.03 0.03 0.02 60 8 0.02 -0.02 -0.03 0.00 -0.04 -0.01 -0.06 0.03 0.04 61 6 0.01 -0.01 -0.02 -0.03 0.00 0.06 0.01 0.01 -0.04 62 1 0.03 0.00 0.00 -0.06 0.09 0.04 0.03 -0.07 -0.03 63 1 -0.02 -0.01 -0.02 -0.04 -0.03 0.14 0.04 0.04 -0.10 64 1 0.02 -0.02 -0.04 -0.03 -0.01 0.08 0.01 0.03 -0.04 65 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 66 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.01 0.00 67 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 0.00 0.01 -0.01 68 6 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 69 6 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 70 1 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 0.02 0.00 71 1 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 0.00 0.01 -0.01 72 1 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.02 0.00 73 1 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 0.03 -0.01 0.01 74 1 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.00 75 8 0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.00 0.01 0.00 76 8 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.01 77 1 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.01 0.04 78 8 0.01 -0.06 -0.02 0.01 -0.06 -0.02 0.00 -0.01 0.00 79 1 0.02 -0.05 -0.05 0.03 -0.04 -0.05 0.01 -0.01 -0.01 80 8 0.00 0.04 0.02 0.00 0.05 0.02 0.01 0.01 -0.01 81 1 0.00 0.02 0.02 -0.01 0.08 0.04 0.01 0.00 -0.01 82 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 83 8 -0.01 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 84 8 -0.02 0.03 0.02 -0.03 0.03 0.03 0.00 0.00 0.00 85 6 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.00 86 1 0.01 -0.01 0.01 0.03 -0.02 0.01 0.00 0.01 0.01 87 1 0.00 0.00 0.05 0.01 0.00 0.05 0.00 0.00 0.00 88 1 0.00 0.00 0.03 0.02 -0.02 0.02 0.00 0.00 0.00 89 6 -0.01 0.03 -0.01 0.00 -0.03 0.01 0.01 -0.04 0.06 90 1 -0.02 0.05 -0.01 -0.01 -0.04 0.01 0.01 -0.02 0.06 91 1 -0.01 0.01 0.01 0.00 -0.04 0.02 0.02 -0.04 0.07 92 1 -0.02 0.03 0.00 -0.01 -0.02 0.00 0.01 -0.03 0.07 93 19 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 328.6141 339.6546 349.4540 Red. masses -- 4.9619 6.3210 6.3119 Frc consts -- 0.3157 0.4296 0.4541 IR Inten -- 6.9253 20.8118 10.8862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.03 0.00 2 6 0.04 0.02 0.01 0.03 0.01 0.02 -0.02 0.00 -0.05 3 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 0.03 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 5 6 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.05 -0.04 0.03 6 1 0.01 -0.04 0.02 0.03 -0.05 0.02 -0.05 0.08 -0.03 7 1 0.01 0.00 -0.02 0.02 0.00 -0.03 -0.03 0.01 0.05 8 1 -0.01 0.02 -0.01 0.01 0.05 -0.02 -0.08 -0.12 0.04 9 1 0.14 -0.04 -0.02 0.10 -0.03 0.00 -0.07 0.03 -0.03 10 8 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.03 0.05 -0.05 11 8 0.04 0.17 -0.06 0.03 0.12 -0.03 -0.01 -0.09 0.02 12 8 0.04 -0.05 0.01 0.00 -0.02 0.01 0.05 0.00 -0.01 13 1 0.06 -0.09 0.02 0.04 -0.06 0.04 -0.03 0.05 -0.08 14 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.05 15 1 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.05 0.00 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 18 8 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.02 19 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 20 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 21 1 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.04 22 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 0.05 0.03 23 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.05 0.01 0.02 24 6 -0.06 -0.07 0.06 -0.05 -0.02 -0.02 0.07 -0.06 0.08 25 6 -0.01 -0.05 0.02 -0.03 0.00 -0.03 0.06 -0.07 0.10 26 6 0.00 0.03 0.01 -0.01 0.04 -0.05 0.04 -0.07 0.10 27 6 0.00 0.05 0.03 -0.03 0.06 0.00 0.09 -0.08 0.02 28 1 -0.05 -0.01 -0.03 -0.03 -0.03 0.00 0.03 0.07 -0.05 29 1 -0.04 -0.11 -0.02 -0.11 0.01 -0.03 0.19 -0.14 0.04 30 1 -0.02 0.09 -0.04 -0.06 0.08 -0.08 0.12 -0.11 0.13 31 1 -0.02 0.04 0.05 -0.05 0.08 0.02 0.11 -0.14 0.00 32 1 -0.11 -0.06 0.01 -0.03 -0.01 0.00 0.03 -0.03 0.04 33 8 0.01 -0.10 0.00 -0.05 -0.01 0.00 0.11 -0.09 0.01 34 8 -0.07 0.01 0.13 -0.04 -0.08 -0.07 0.05 0.09 0.14 35 8 0.04 0.03 0.02 0.09 0.00 0.07 -0.08 0.05 -0.08 36 1 0.02 0.00 0.04 0.08 0.08 0.16 -0.05 -0.05 -0.20 37 8 0.02 -0.06 0.01 0.09 -0.01 0.03 -0.15 0.01 -0.05 38 1 0.10 -0.06 0.00 -0.01 -0.06 -0.16 -0.03 0.07 0.21 39 6 -0.01 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.06 -0.03 40 8 -0.02 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.03 41 8 -0.03 0.02 -0.02 0.00 -0.04 0.06 -0.04 0.13 -0.16 42 6 0.00 -0.01 -0.13 -0.05 -0.04 -0.02 -0.01 0.04 -0.07 43 6 -0.04 0.02 0.01 0.07 0.04 0.00 -0.01 -0.03 -0.01 44 6 -0.03 0.04 0.00 0.02 0.02 -0.01 0.02 0.00 -0.05 45 6 -0.06 0.03 -0.02 -0.01 0.01 0.00 0.01 -0.04 -0.01 46 6 -0.10 -0.04 0.00 -0.06 -0.01 -0.03 0.02 0.00 -0.03 47 1 -0.03 -0.05 -0.23 -0.06 -0.04 -0.03 0.03 0.04 -0.02 48 1 -0.08 0.01 0.01 0.01 0.02 -0.01 0.04 0.03 -0.06 49 1 -0.05 0.01 -0.02 0.04 0.01 -0.01 0.00 -0.05 -0.01 50 1 -0.17 -0.06 0.02 -0.07 0.00 -0.02 -0.04 -0.07 -0.07 51 1 -0.06 0.02 0.02 0.05 0.01 -0.05 -0.07 -0.06 -0.05 52 8 -0.02 0.08 -0.04 -0.02 -0.05 -0.05 -0.09 -0.06 -0.09 53 8 -0.01 0.00 0.00 0.07 0.05 0.18 -0.01 -0.03 0.16 54 8 0.12 0.04 0.05 -0.07 -0.02 -0.12 -0.06 0.00 -0.09 55 1 0.14 -0.05 0.11 -0.09 0.06 -0.12 -0.07 0.04 -0.12 56 8 0.01 0.03 0.02 -0.14 0.05 0.01 0.03 -0.04 0.00 57 1 0.00 0.06 0.01 -0.18 0.10 0.00 0.09 -0.04 0.01 58 6 0.10 -0.07 -0.09 -0.02 -0.01 0.01 -0.03 0.02 -0.02 59 8 0.13 -0.13 -0.10 -0.01 0.02 0.01 0.01 -0.01 -0.01 60 8 0.06 -0.06 -0.04 0.02 0.02 0.01 -0.08 0.05 0.07 61 6 -0.08 0.00 0.20 -0.01 0.01 0.01 -0.04 0.02 0.04 62 1 -0.22 0.27 0.10 -0.03 -0.01 0.00 -0.10 0.03 0.00 63 1 -0.09 -0.12 0.43 0.01 0.02 -0.01 0.01 0.01 0.07 64 1 -0.09 -0.03 0.28 -0.02 0.02 0.03 -0.06 0.04 0.10 65 6 -0.01 0.01 -0.01 0.12 0.03 0.01 0.04 0.05 -0.02 66 6 0.01 0.00 0.01 -0.06 0.01 -0.05 -0.02 0.02 -0.01 67 6 0.01 -0.01 0.00 0.00 -0.03 -0.03 0.03 -0.03 -0.03 68 6 0.00 -0.01 0.00 0.11 0.02 0.04 0.09 -0.01 0.02 69 6 -0.01 0.00 -0.01 0.17 -0.02 0.08 0.10 -0.04 0.04 70 1 -0.02 0.00 -0.01 0.17 0.12 -0.02 0.07 0.11 -0.03 71 1 0.01 -0.01 0.00 -0.05 -0.11 0.02 0.00 -0.10 -0.02 72 1 0.01 -0.02 -0.01 0.05 0.08 0.15 0.05 0.01 0.09 73 1 0.00 0.00 -0.02 0.16 -0.02 0.05 0.14 -0.03 0.01 74 1 0.00 0.00 0.02 -0.03 0.02 -0.04 0.00 0.03 0.03 75 8 0.00 0.01 0.00 -0.02 0.01 -0.04 -0.04 0.04 -0.02 76 8 0.01 0.00 0.01 -0.11 -0.07 0.00 -0.05 -0.04 0.04 77 1 -0.01 0.04 0.04 -0.04 -0.16 0.03 -0.06 0.12 0.23 78 8 0.01 0.02 -0.01 -0.01 -0.11 0.01 0.01 -0.04 -0.03 79 1 0.01 0.03 -0.01 0.04 0.01 -0.08 0.06 0.09 -0.11 80 8 0.01 -0.02 0.00 0.02 0.13 -0.07 0.02 0.08 -0.05 81 1 -0.02 0.09 0.06 0.09 0.18 -0.15 0.07 0.13 -0.11 82 6 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.00 83 8 0.00 0.00 0.01 -0.02 -0.03 -0.07 0.01 -0.03 0.00 84 8 0.02 -0.02 -0.03 -0.12 0.10 0.16 0.00 0.00 0.03 85 6 -0.02 0.02 0.00 0.13 -0.08 -0.03 0.01 0.00 -0.01 86 1 -0.03 0.03 0.01 0.20 -0.11 -0.05 0.01 0.02 0.01 87 1 -0.02 0.01 -0.02 0.15 -0.04 0.11 0.02 0.00 -0.02 88 1 -0.03 0.02 0.00 0.20 -0.14 -0.09 0.02 -0.01 -0.03 89 6 -0.01 0.02 -0.04 0.01 -0.02 0.00 -0.01 0.06 -0.01 90 1 0.00 0.00 -0.03 0.01 -0.04 0.01 -0.01 0.08 -0.02 91 1 -0.01 0.03 -0.06 0.01 -0.01 -0.01 -0.01 0.06 0.00 92 1 0.00 0.02 -0.04 0.01 -0.02 -0.01 -0.01 0.05 0.02 93 19 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 64 65 66 A A A Frequencies -- 354.5174 365.9397 370.8875 Red. masses -- 3.0498 5.6192 5.1950 Frc consts -- 0.2258 0.4433 0.4210 IR Inten -- 24.9284 19.6904 13.6260 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.07 0.01 0.02 -0.05 -0.15 -0.04 2 6 0.00 0.00 0.01 0.04 0.01 0.01 0.04 0.02 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.02 0.01 0.04 0.07 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 0.10 5 6 0.01 0.01 -0.01 -0.04 0.04 -0.02 -0.10 -0.19 0.07 6 1 0.01 -0.01 0.00 0.05 -0.02 0.00 -0.07 0.13 0.00 7 1 0.00 0.00 -0.01 0.03 0.00 -0.07 -0.01 0.02 0.16 8 1 0.01 0.02 -0.01 -0.06 0.05 -0.06 -0.14 -0.37 0.13 9 1 0.00 0.00 0.01 0.09 -0.01 0.00 0.01 0.04 -0.12 10 8 0.00 -0.01 0.01 -0.03 0.03 0.03 -0.02 0.00 -0.07 11 8 0.00 0.01 0.00 0.05 0.06 -0.03 0.09 -0.07 0.12 12 8 -0.01 0.00 0.00 0.00 0.00 0.02 0.13 0.04 -0.05 13 1 0.00 0.00 0.01 0.10 -0.07 0.10 0.06 0.00 -0.11 14 8 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.17 15 1 0.01 -0.01 0.00 0.00 0.02 0.05 -0.09 0.20 0.06 16 6 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.02 -0.02 -0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.05 -0.18 18 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.10 19 6 0.00 -0.01 -0.01 0.02 -0.03 -0.03 -0.05 0.13 0.12 20 1 0.00 0.00 -0.01 0.02 -0.02 -0.05 -0.06 0.11 0.15 21 1 0.00 0.00 -0.01 0.03 0.04 -0.09 -0.07 -0.07 0.28 22 1 0.00 -0.01 -0.01 0.03 -0.12 -0.05 -0.08 0.38 0.18 23 6 -0.01 0.00 0.00 0.06 -0.06 -0.04 0.03 0.00 -0.01 24 6 -0.01 0.02 -0.02 0.03 -0.03 0.07 -0.03 0.05 -0.02 25 6 -0.01 0.02 -0.02 0.04 -0.03 0.04 -0.04 0.04 -0.02 26 6 -0.01 0.01 -0.02 0.03 0.00 0.04 -0.01 0.01 -0.02 27 6 -0.01 0.01 -0.01 0.05 -0.02 0.00 0.02 0.03 0.02 28 1 0.00 -0.01 0.01 0.17 -0.11 0.08 0.06 -0.03 0.04 29 1 -0.04 0.04 0.00 0.08 -0.07 0.01 -0.04 0.08 0.00 30 1 -0.02 0.02 -0.02 0.06 0.00 0.04 -0.03 0.02 -0.03 31 1 -0.02 0.03 -0.01 0.02 -0.05 0.03 -0.01 0.11 0.06 32 1 0.00 0.01 -0.01 0.05 -0.11 0.12 -0.03 0.04 -0.02 33 8 -0.02 0.03 0.00 -0.10 0.04 0.13 -0.01 0.08 0.01 34 8 -0.01 -0.02 -0.03 0.05 0.05 0.05 -0.04 -0.02 -0.01 35 8 0.01 -0.01 0.02 -0.03 -0.01 -0.04 -0.04 -0.02 0.01 36 1 0.01 0.01 0.03 -0.01 -0.05 -0.11 -0.04 -0.01 0.01 37 8 0.03 0.00 0.01 -0.04 0.00 -0.03 0.05 -0.02 0.03 38 1 0.01 -0.01 -0.04 -0.01 0.01 0.04 0.09 -0.02 0.00 39 6 0.00 -0.01 0.00 0.02 -0.05 -0.08 0.02 -0.03 -0.01 40 8 0.00 0.00 0.00 -0.07 0.16 -0.12 -0.01 0.02 -0.01 41 8 0.01 -0.03 0.03 0.03 -0.20 0.21 0.02 -0.08 0.08 42 6 0.00 -0.01 0.02 0.02 0.02 0.00 -0.02 -0.02 0.00 43 6 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.00 44 6 0.00 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.00 45 6 0.00 0.01 0.01 0.03 -0.03 0.00 -0.03 0.01 0.00 46 6 0.00 0.00 0.01 0.04 0.01 -0.01 -0.04 -0.02 0.02 47 1 0.00 -0.01 0.01 0.04 0.03 0.04 -0.03 -0.03 -0.04 48 1 0.00 0.02 0.02 0.05 0.00 -0.02 -0.04 0.00 0.01 49 1 0.01 0.02 0.01 0.03 -0.02 0.00 -0.03 0.01 0.01 50 1 0.01 0.01 0.02 0.02 -0.02 -0.03 -0.03 0.00 0.03 51 1 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 52 8 0.01 0.01 0.03 -0.01 -0.03 -0.02 0.00 0.02 0.01 53 8 0.01 0.00 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 54 8 -0.05 0.00 -0.06 -0.02 0.00 0.00 0.03 0.01 -0.01 55 1 -0.04 -0.02 -0.17 -0.03 0.02 -0.01 0.03 -0.02 0.02 56 8 -0.01 0.01 -0.01 0.04 -0.03 -0.01 0.00 0.01 0.01 57 1 -0.06 0.00 -0.02 -0.10 0.00 -0.04 0.01 0.00 0.01 58 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.01 59 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 60 8 0.02 -0.01 -0.02 -0.03 0.01 0.03 0.02 -0.01 -0.02 61 6 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 62 1 0.03 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 63 1 -0.01 -0.01 -0.01 0.00 0.02 -0.04 0.00 -0.01 0.03 64 1 0.02 -0.02 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 65 6 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.05 -0.11 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 68 6 0.05 -0.09 0.06 0.00 0.00 0.00 0.01 0.00 0.00 69 6 0.04 -0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.01 0.08 -0.08 -0.01 -0.01 0.00 0.01 0.01 0.00 71 1 0.05 -0.21 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.00 -0.15 0.10 0.00 0.01 0.00 0.00 0.00 0.00 73 1 0.08 -0.05 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 74 1 -0.05 -0.02 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 75 8 -0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.14 0.48 0.43 0.01 -0.02 -0.01 0.00 0.00 0.00 78 8 0.03 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.10 0.22 -0.21 0.00 -0.02 0.01 0.00 0.01 0.00 80 8 -0.06 0.09 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.13 -0.02 0.00 -0.04 -0.01 0.00 0.03 0.00 82 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.09 -0.08 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 85 6 -0.10 0.08 0.04 0.00 0.00 0.00 0.01 0.00 0.00 86 1 -0.16 0.13 0.08 -0.01 0.00 0.00 0.01 0.00 0.00 87 1 -0.11 0.06 -0.08 0.00 0.00 -0.01 0.01 0.00 0.00 88 1 -0.15 0.13 0.06 -0.01 0.00 0.00 0.01 -0.01 -0.01 89 6 0.00 -0.01 0.00 -0.05 0.09 -0.30 0.00 0.00 -0.05 90 1 0.00 -0.02 0.00 -0.01 -0.09 -0.24 0.00 -0.03 -0.03 91 1 0.00 -0.01 0.00 -0.07 0.12 -0.40 -0.01 0.01 -0.07 92 1 0.00 -0.01 -0.01 -0.04 0.10 -0.40 0.00 0.00 -0.07 93 19 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 379.6321 383.1293 389.2635 Red. masses -- 5.9238 1.8430 5.1879 Frc consts -- 0.5030 0.1594 0.4632 IR Inten -- 17.1654 29.6775 18.3640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.01 0.00 0.00 -0.09 -0.07 0.00 2 6 0.04 0.02 0.04 0.00 0.00 -0.01 0.04 0.02 -0.08 3 6 0.00 0.01 0.06 0.00 0.00 -0.01 0.05 0.00 -0.11 4 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.02 -0.02 -0.11 5 6 -0.01 -0.06 0.04 0.00 0.01 -0.01 -0.03 0.00 -0.09 6 1 -0.04 -0.04 0.08 0.01 0.01 -0.02 0.12 0.07 -0.14 7 1 0.00 0.01 0.09 0.00 0.00 -0.02 0.04 -0.03 -0.15 8 1 0.02 -0.07 0.09 -0.01 0.01 -0.02 -0.10 -0.05 -0.16 9 1 0.09 -0.01 -0.02 -0.01 0.00 0.00 0.04 0.02 -0.07 10 8 0.02 -0.06 0.04 -0.01 0.01 -0.01 -0.04 0.08 -0.07 11 8 0.03 0.12 0.00 0.00 -0.01 0.00 0.06 -0.02 -0.02 12 8 0.02 0.00 -0.03 0.00 0.00 0.01 0.06 0.01 0.04 13 1 0.10 -0.14 0.03 -0.01 0.03 -0.01 -0.09 0.21 -0.08 14 8 0.02 0.01 0.01 -0.01 0.00 0.00 -0.10 -0.02 0.08 15 1 -0.01 0.01 -0.03 0.00 0.01 0.01 -0.05 0.15 0.16 16 6 0.00 0.01 -0.08 0.00 0.00 0.01 -0.05 -0.05 0.07 17 8 -0.01 0.02 -0.10 0.00 0.00 0.02 0.03 0.00 0.10 18 8 -0.01 -0.02 -0.12 0.00 0.01 0.02 0.02 0.05 0.14 19 6 -0.03 0.06 0.03 0.01 -0.01 0.00 0.03 -0.03 0.01 20 1 -0.03 0.05 0.05 0.01 -0.01 -0.01 0.03 -0.03 0.00 21 1 -0.03 -0.04 0.10 0.01 0.01 -0.02 0.03 0.03 -0.04 22 1 -0.04 0.17 0.06 0.01 -0.03 -0.01 0.04 -0.10 -0.01 23 6 -0.11 -0.03 0.01 0.02 0.00 0.00 0.06 0.01 -0.01 24 6 0.02 -0.13 0.04 0.00 0.01 0.00 -0.04 0.02 -0.01 25 6 0.05 -0.12 0.01 -0.01 0.01 0.00 -0.04 0.01 0.00 26 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 -0.03 -0.01 27 6 -0.05 0.02 0.06 0.01 -0.01 -0.01 0.05 -0.03 -0.04 28 1 -0.15 -0.02 -0.03 0.03 0.01 0.00 0.09 0.04 -0.03 29 1 0.03 -0.21 -0.06 0.00 0.02 0.01 -0.02 0.03 0.02 30 1 -0.05 0.05 -0.01 0.01 -0.01 0.01 -0.01 -0.05 0.01 31 1 -0.12 -0.02 0.14 0.02 0.00 -0.02 0.06 0.01 -0.05 32 1 0.05 -0.16 0.08 0.00 0.02 -0.01 -0.04 0.04 -0.02 33 8 -0.10 -0.14 0.04 0.02 0.01 0.00 0.03 0.02 -0.01 34 8 0.06 0.04 -0.05 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 35 8 0.15 0.05 0.01 -0.02 0.00 0.00 -0.05 0.01 0.01 36 1 0.12 0.05 0.11 -0.02 -0.01 -0.01 -0.05 0.02 0.02 37 8 -0.10 0.04 -0.03 0.01 -0.01 0.01 0.03 -0.04 0.03 38 1 -0.13 0.05 0.04 0.01 -0.01 0.00 0.05 -0.05 0.01 39 6 -0.04 0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.01 40 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 41 8 -0.01 0.06 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 42 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.03 -0.04 43 6 0.10 0.00 -0.04 0.00 0.00 -0.02 0.09 0.02 -0.06 44 6 0.08 -0.07 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.02 45 6 0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 46 6 0.06 0.04 -0.07 -0.01 -0.01 0.00 -0.05 -0.04 -0.02 47 1 0.02 0.06 0.08 -0.01 -0.01 -0.01 -0.08 -0.01 -0.05 48 1 0.11 -0.02 -0.05 -0.01 -0.01 -0.01 0.02 -0.01 -0.08 49 1 0.10 -0.07 0.00 -0.02 -0.01 0.00 0.02 -0.07 0.01 50 1 0.07 0.01 -0.10 -0.01 -0.01 0.00 -0.05 -0.06 -0.04 51 1 0.17 0.06 0.02 0.03 0.02 0.00 0.13 0.05 -0.02 52 8 0.05 -0.06 -0.08 0.00 0.00 -0.01 0.03 -0.04 -0.11 53 8 0.04 0.07 -0.09 -0.01 0.02 -0.06 0.07 0.06 -0.05 54 8 -0.01 0.00 0.10 0.04 0.01 0.04 0.08 0.04 0.09 55 1 -0.02 0.04 0.07 0.03 0.02 0.13 0.10 -0.01 0.09 56 8 -0.13 0.01 0.01 -0.01 0.00 0.01 -0.13 0.00 0.03 57 1 0.29 -0.03 0.10 0.01 0.00 0.01 0.15 -0.02 0.09 58 6 -0.04 0.01 0.04 0.00 0.00 0.00 -0.03 -0.01 0.01 59 8 -0.06 0.06 0.05 0.00 0.00 0.00 -0.03 0.03 0.02 60 8 -0.03 0.02 0.05 0.00 0.00 0.00 -0.01 0.03 0.04 61 6 0.00 0.02 -0.05 0.00 0.00 0.00 -0.01 0.02 -0.01 62 1 0.08 -0.04 0.01 0.01 0.01 0.01 0.03 0.02 0.02 63 1 -0.05 0.05 -0.11 -0.02 0.00 0.00 -0.05 0.02 -0.02 64 1 0.02 0.00 -0.11 0.01 -0.01 -0.02 0.00 0.00 -0.05 65 6 0.01 0.02 0.00 0.01 0.03 0.01 0.03 0.03 -0.01 66 6 0.00 -0.03 0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.01 67 6 -0.01 -0.05 0.01 0.01 -0.02 0.00 -0.01 -0.06 0.02 68 6 -0.06 -0.04 0.04 -0.03 -0.02 -0.01 -0.03 -0.05 0.07 69 6 -0.02 0.03 -0.01 -0.03 0.01 -0.04 0.02 0.03 0.02 70 1 0.01 0.00 -0.02 0.00 0.09 0.05 0.04 -0.01 -0.05 71 1 0.00 -0.05 0.00 0.02 -0.01 -0.02 -0.02 -0.10 0.02 72 1 -0.05 -0.07 0.02 -0.02 -0.05 -0.04 -0.05 -0.07 0.08 73 1 -0.03 0.02 -0.07 -0.04 0.01 -0.06 0.04 0.02 -0.06 74 1 -0.06 -0.03 0.04 0.00 0.00 0.08 -0.09 -0.02 0.02 75 8 0.04 0.01 -0.01 -0.07 0.02 -0.01 0.10 0.03 -0.02 76 8 0.02 0.00 -0.03 0.05 -0.03 -0.01 -0.01 0.01 -0.04 77 1 -0.06 0.18 0.06 -0.19 0.72 0.52 0.07 -0.35 -0.34 78 8 0.00 0.00 -0.03 0.01 0.03 -0.03 0.00 -0.02 -0.01 79 1 0.00 -0.02 -0.01 -0.02 -0.09 0.02 0.02 0.08 -0.05 80 8 -0.06 0.01 0.12 -0.02 0.00 0.05 -0.06 0.02 0.11 81 1 -0.06 -0.12 0.08 -0.03 -0.04 0.05 -0.04 -0.08 0.05 82 6 -0.01 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.02 83 8 -0.01 0.01 0.00 0.01 -0.04 -0.06 -0.02 0.02 0.02 84 8 0.01 -0.01 -0.03 -0.05 0.03 0.09 0.01 -0.03 -0.06 85 6 -0.01 0.01 0.01 0.07 -0.06 -0.05 -0.02 0.02 0.02 86 1 -0.01 0.01 0.00 0.10 -0.07 -0.06 -0.03 0.03 0.03 87 1 -0.01 0.01 0.00 0.07 -0.04 0.00 -0.02 0.02 0.01 88 1 -0.01 0.01 0.01 0.10 -0.08 -0.08 -0.03 0.03 0.02 89 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 90 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 91 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 92 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.01 -0.02 0.04 93 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 -- 397.8368 408.3989 412.3889 Red. masses -- 4.6134 5.9449 2.0756 Frc consts -- 0.4302 0.5842 0.2080 IR Inten -- 19.3476 23.3050 117.9934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.01 -0.02 -0.03 -0.01 0.01 0.03 0.01 2 6 0.07 0.04 -0.05 0.02 0.02 -0.01 -0.02 -0.02 0.00 3 6 0.06 0.00 -0.08 0.02 0.00 -0.02 -0.02 0.00 0.02 4 6 0.03 -0.03 -0.10 0.01 -0.01 -0.03 -0.01 0.01 0.03 5 6 -0.01 -0.03 -0.09 0.00 -0.01 -0.03 -0.01 0.02 0.03 6 1 0.15 0.03 -0.11 0.05 0.00 -0.03 -0.05 0.00 0.03 7 1 0.04 -0.04 -0.14 0.01 -0.01 -0.04 -0.01 0.01 0.04 8 1 -0.08 -0.08 -0.15 -0.01 -0.03 -0.05 0.01 0.03 0.04 9 1 0.10 0.02 -0.07 0.03 0.01 -0.02 -0.02 -0.01 0.01 10 8 -0.01 0.05 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 11 8 0.06 0.08 -0.04 0.01 0.04 -0.01 -0.01 -0.03 0.00 12 8 0.07 0.01 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 13 1 -0.02 0.14 -0.05 0.00 0.04 -0.02 0.02 -0.06 0.04 14 8 -0.10 -0.02 0.09 -0.03 -0.01 0.03 0.03 0.01 -0.03 15 1 -0.06 0.16 0.17 -0.02 0.05 0.05 0.02 -0.05 -0.05 16 6 -0.05 -0.05 0.03 -0.01 -0.02 0.00 0.01 0.01 0.00 17 8 0.03 0.01 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.02 0.04 0.09 0.01 0.01 0.02 0.00 -0.01 -0.02 19 6 0.02 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.02 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 21 1 0.02 0.01 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 22 1 0.02 -0.01 0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 23 6 -0.05 -0.02 0.00 -0.05 -0.01 0.00 0.06 0.01 0.01 24 6 0.01 -0.05 -0.01 0.00 -0.01 -0.01 0.04 -0.02 0.00 25 6 0.01 -0.06 -0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.01 26 6 -0.03 -0.03 0.02 0.00 0.00 0.01 -0.01 -0.02 0.01 27 6 -0.02 -0.02 0.01 -0.03 0.00 0.01 0.04 -0.01 0.00 28 1 -0.04 0.02 -0.03 -0.05 0.00 -0.01 0.08 0.00 0.03 29 1 0.03 -0.09 -0.03 0.03 -0.02 0.00 0.02 -0.02 -0.02 30 1 -0.06 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.03 0.02 31 1 -0.06 -0.03 0.06 -0.05 -0.02 0.04 0.07 0.00 -0.04 32 1 0.05 -0.08 0.04 0.01 -0.03 0.00 0.07 0.00 0.02 33 8 -0.09 -0.04 0.02 -0.06 -0.01 0.00 0.05 0.02 0.02 34 8 0.03 0.00 -0.11 0.01 0.04 -0.03 0.05 -0.10 -0.06 35 8 0.07 0.02 -0.01 0.04 -0.01 0.00 -0.03 0.01 -0.03 36 1 0.05 0.04 0.06 0.04 -0.01 -0.02 -0.06 0.01 0.03 37 8 -0.07 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.02 0.02 38 1 -0.08 0.00 0.04 -0.04 0.02 0.02 0.00 -0.02 0.01 39 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.02 0.00 -0.02 40 8 0.02 0.00 0.02 0.02 0.00 0.01 -0.02 0.02 -0.02 41 8 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.01 -0.01 0.00 42 6 0.03 0.02 0.05 0.02 0.02 0.04 0.00 0.02 0.00 43 6 -0.04 0.01 0.06 -0.10 -0.04 0.08 -0.02 0.00 0.02 44 6 -0.03 0.01 0.04 -0.07 0.02 0.03 -0.04 0.00 0.01 45 6 0.01 0.04 0.01 -0.01 0.05 -0.03 -0.03 0.05 0.03 46 6 0.04 0.06 -0.02 0.02 0.05 0.01 -0.01 0.03 0.01 47 1 0.06 0.02 0.08 0.08 -0.01 0.05 0.02 0.00 0.00 48 1 -0.01 0.00 0.09 -0.06 -0.01 0.09 -0.06 -0.02 0.02 49 1 0.02 0.03 0.01 -0.02 0.08 -0.03 -0.05 -0.01 0.03 50 1 0.08 0.11 0.00 0.04 0.08 0.03 -0.03 0.05 0.04 51 1 -0.05 0.00 0.05 -0.15 -0.08 0.04 -0.02 0.01 0.02 52 8 0.00 0.04 0.10 -0.05 0.02 0.12 -0.02 0.01 0.02 53 8 -0.02 -0.03 0.01 -0.04 -0.10 0.02 0.00 -0.02 -0.02 54 8 -0.08 -0.05 -0.05 -0.09 -0.06 -0.08 -0.01 -0.02 0.00 55 1 -0.09 0.00 -0.10 -0.10 -0.02 -0.10 -0.01 -0.02 0.00 56 8 0.00 0.06 -0.01 0.17 0.01 -0.04 -0.09 0.09 0.04 57 1 0.48 -0.06 0.10 -0.17 0.03 -0.11 0.86 -0.08 0.25 58 6 0.03 0.00 0.01 0.02 0.01 -0.02 0.02 0.00 -0.02 59 8 0.01 -0.01 0.00 0.04 -0.03 -0.03 0.02 -0.02 -0.02 60 8 0.04 -0.04 -0.05 0.00 -0.01 -0.03 0.01 -0.01 -0.02 61 6 0.02 -0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 0.01 62 1 0.01 -0.04 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 63 1 0.04 -0.01 -0.02 0.01 -0.04 0.03 0.01 -0.02 0.04 64 1 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 -0.01 0.02 65 6 -0.03 -0.07 0.01 0.05 0.16 -0.02 0.01 0.02 0.00 66 6 0.03 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 67 6 0.01 0.06 -0.02 -0.03 -0.08 0.01 0.00 -0.02 0.01 68 6 0.03 0.05 -0.06 -0.11 -0.07 0.09 -0.01 -0.02 0.01 69 6 -0.02 -0.03 -0.01 0.00 0.05 0.01 0.00 0.00 -0.01 70 1 -0.03 -0.05 0.02 0.01 0.15 0.04 0.00 0.02 0.01 71 1 0.02 0.09 -0.02 -0.04 -0.07 0.02 0.00 -0.02 0.00 72 1 0.04 0.07 -0.07 -0.12 -0.09 0.09 -0.01 -0.03 0.01 73 1 -0.06 -0.03 0.07 0.18 0.06 -0.10 0.02 0.00 -0.02 74 1 0.09 0.00 -0.06 -0.13 0.05 0.15 -0.02 0.01 0.03 75 8 -0.09 -0.07 0.03 0.18 0.20 -0.08 0.01 0.03 0.00 76 8 0.01 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.00 77 1 -0.04 0.23 0.23 0.06 -0.26 -0.30 0.03 -0.10 -0.09 78 8 0.00 0.01 0.02 0.03 0.00 -0.03 0.00 0.00 0.00 79 1 -0.01 -0.05 0.04 -0.03 -0.21 0.07 0.03 0.11 -0.05 80 8 0.06 -0.02 -0.10 -0.13 -0.03 0.17 -0.01 0.00 0.02 81 1 0.03 0.11 -0.03 -0.13 -0.13 0.14 -0.02 0.05 0.04 82 6 -0.01 -0.01 0.01 0.06 0.02 0.00 0.01 0.00 0.00 83 8 0.01 0.02 0.01 0.02 -0.07 -0.06 0.00 -0.01 -0.01 84 8 0.01 0.01 0.00 -0.02 -0.01 0.07 0.00 0.00 0.01 85 6 -0.02 0.01 0.02 0.06 -0.05 -0.08 0.01 -0.01 -0.01 86 1 -0.02 0.00 0.01 0.08 -0.04 -0.06 0.01 0.00 -0.01 87 1 -0.02 0.00 0.00 0.08 -0.03 -0.05 0.01 0.00 -0.01 88 1 -0.03 0.02 0.04 0.09 -0.07 -0.12 0.01 -0.01 -0.02 89 6 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.02 -0.04 90 1 -0.01 -0.02 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.03 91 1 0.00 -0.03 0.04 0.00 -0.02 0.03 0.00 0.03 -0.05 92 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 417.0855 429.0271 447.6599 Red. masses -- 1.5722 6.7088 1.9989 Frc consts -- 0.1611 0.7275 0.2360 IR Inten -- 32.2501 13.0616 101.0779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.12 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.13 0.01 -0.10 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.02 -0.13 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.06 -0.01 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.10 0.05 -0.03 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.07 0.12 -0.17 0.01 0.00 0.00 7 1 0.00 0.00 -0.01 -0.14 -0.03 -0.02 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.14 0.08 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.00 -0.13 0.01 -0.07 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.04 -0.16 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.06 0.01 0.18 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.05 -0.08 0.06 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.07 0.06 -0.03 0.01 0.00 0.00 14 8 -0.01 0.00 0.00 -0.04 -0.05 -0.07 0.00 0.00 0.00 15 1 0.00 0.01 0.01 -0.05 -0.07 -0.08 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.16 -0.04 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.04 -0.04 -0.15 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.04 0.26 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.01 -0.02 0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.05 0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 -0.13 0.13 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.15 0.07 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.05 -0.05 0.06 0.00 0.00 0.01 25 6 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 26 6 0.00 0.00 0.01 -0.02 0.15 -0.03 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 -0.10 0.17 0.12 0.00 0.00 -0.01 28 1 -0.01 0.00 0.00 -0.22 -0.12 0.09 0.00 0.00 0.00 29 1 0.02 0.00 0.00 -0.13 -0.05 -0.06 -0.02 0.00 0.00 30 1 0.00 0.00 0.01 -0.04 0.26 -0.11 0.00 0.00 -0.01 31 1 -0.01 -0.01 0.01 -0.14 0.19 0.16 0.00 0.01 -0.01 32 1 0.00 -0.01 0.00 0.06 -0.05 0.06 0.00 0.00 0.00 33 8 -0.01 0.00 0.00 0.01 -0.07 0.02 0.00 -0.01 0.00 34 8 0.00 0.01 -0.01 0.07 -0.02 0.07 0.00 0.00 0.01 35 8 0.01 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 36 1 0.01 -0.01 -0.01 0.01 -0.01 0.06 0.00 0.01 0.00 37 8 -0.01 0.00 0.00 0.05 0.02 -0.01 0.01 0.00 0.00 38 1 -0.02 0.01 0.01 0.15 0.01 -0.07 0.01 0.00 -0.01 39 6 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 -0.07 0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.03 0.04 -0.01 0.00 0.00 0.00 43 6 -0.02 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 44 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 45 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 46 6 0.01 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 47 1 0.00 0.01 0.02 0.05 0.03 0.00 0.02 -0.01 -0.01 48 1 -0.02 -0.02 0.00 0.02 -0.01 -0.03 0.01 0.01 0.01 49 1 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.02 0.02 0.01 50 1 0.02 0.01 0.00 -0.03 -0.01 0.02 -0.01 0.00 0.00 51 1 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 52 8 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.00 53 8 -0.02 0.01 -0.06 -0.02 0.00 0.01 0.02 -0.01 0.02 54 8 0.02 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.02 55 1 0.01 0.01 0.10 -0.02 0.01 0.00 -0.01 -0.01 -0.07 56 8 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 57 1 -0.08 0.01 -0.03 0.11 0.00 0.03 -0.02 0.01 -0.01 58 6 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 59 8 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 60 8 0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.02 0.01 0.01 61 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 62 1 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.02 0.01 -0.01 63 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.02 64 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 65 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 66 6 -0.01 0.00 0.04 0.00 0.00 0.00 0.03 0.00 -0.03 67 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.06 0.06 -0.02 68 6 0.05 -0.05 -0.02 0.00 0.00 0.00 -0.06 0.08 0.01 69 6 -0.03 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.04 0.05 70 1 -0.03 0.03 0.04 -0.01 0.00 0.01 0.02 -0.03 -0.01 71 1 0.04 -0.11 -0.02 0.00 0.00 0.00 -0.04 0.12 -0.04 72 1 0.05 -0.12 -0.05 0.00 -0.01 -0.01 -0.05 0.18 0.04 73 1 -0.04 -0.02 -0.11 0.00 0.00 -0.01 0.02 0.05 0.11 74 1 -0.02 0.00 0.06 0.00 0.00 0.01 0.08 0.01 -0.03 75 8 -0.07 0.02 0.04 0.00 0.01 0.00 0.07 0.00 -0.02 76 8 0.01 0.01 0.04 0.00 0.00 0.00 0.07 -0.05 -0.08 77 1 0.10 -0.30 -0.20 0.01 -0.02 -0.01 -0.07 0.33 0.17 78 8 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 -0.10 0.08 79 1 0.17 0.75 -0.35 0.02 0.07 -0.03 0.21 0.67 -0.41 80 8 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.05 0.02 81 1 0.03 0.12 -0.01 0.00 -0.02 -0.01 -0.03 -0.16 0.02 82 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 83 8 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 84 8 -0.02 0.00 0.05 0.00 0.00 0.01 0.01 0.00 -0.02 85 6 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 86 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 88 1 0.03 -0.02 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 89 6 0.00 0.00 0.00 -0.02 0.04 -0.06 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.02 0.03 -0.06 0.00 0.00 0.00 91 1 0.00 -0.01 0.01 -0.02 0.03 -0.06 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 0.03 -0.06 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 461.0433 468.6062 480.4418 Red. masses -- 5.8564 2.3119 2.9254 Frc consts -- 0.7334 0.2991 0.3978 IR Inten -- 6.8700 62.4812 46.7823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.08 -0.11 0.00 0.06 0.02 -0.01 2 6 0.00 0.01 0.06 0.00 -0.03 0.04 -0.04 0.05 0.02 3 6 0.06 0.01 0.02 0.00 -0.05 0.01 0.03 0.08 -0.02 4 6 0.03 -0.02 -0.04 0.05 0.06 -0.04 -0.03 -0.05 -0.06 5 6 0.01 -0.07 -0.05 -0.01 0.05 -0.04 0.05 -0.09 -0.07 6 1 0.14 -0.05 0.03 0.02 -0.07 0.01 0.14 0.05 -0.03 7 1 0.04 -0.01 -0.03 0.10 0.05 -0.10 -0.09 -0.05 -0.01 8 1 -0.02 -0.12 -0.07 -0.05 -0.01 -0.06 0.05 -0.10 -0.05 9 1 -0.10 0.06 0.08 0.02 -0.04 0.11 -0.12 0.10 0.00 10 8 0.05 -0.04 0.08 0.01 0.07 0.00 0.05 -0.06 0.04 11 8 -0.07 -0.07 -0.05 -0.01 -0.01 -0.01 -0.07 0.00 0.00 12 8 0.03 0.06 -0.03 -0.14 0.00 0.04 0.07 0.08 -0.02 13 1 -0.12 0.16 -0.15 0.53 -0.41 0.58 0.60 -0.38 0.41 14 8 -0.04 -0.01 0.06 0.08 0.04 0.02 -0.11 -0.06 0.03 15 1 -0.02 0.11 0.09 0.11 0.00 0.06 -0.09 0.08 0.07 16 6 -0.07 0.01 0.00 -0.03 -0.08 -0.03 -0.01 0.04 0.01 17 8 -0.01 0.02 0.06 0.04 0.01 -0.09 -0.01 0.00 0.06 18 8 0.00 0.02 -0.09 0.03 0.01 0.05 -0.01 0.01 -0.03 19 6 0.00 0.01 0.00 0.00 0.03 0.03 0.01 -0.01 0.00 20 1 0.01 0.02 -0.02 -0.01 0.01 0.06 0.01 0.00 -0.02 21 1 0.01 0.05 -0.03 -0.01 -0.06 0.10 0.01 0.03 -0.04 22 1 0.02 -0.05 -0.01 -0.03 0.14 0.05 0.02 -0.07 -0.01 23 6 -0.03 -0.02 -0.03 -0.01 0.00 0.00 -0.05 0.01 0.03 24 6 0.02 -0.04 0.12 0.00 0.00 0.01 0.04 0.03 -0.04 25 6 -0.12 0.05 0.03 0.00 0.01 0.00 0.05 0.02 -0.03 26 6 -0.02 0.10 -0.15 0.01 0.00 -0.01 0.01 0.00 0.04 27 6 -0.11 0.05 -0.14 -0.01 -0.01 -0.02 -0.04 -0.01 0.04 28 1 -0.08 -0.02 -0.06 -0.01 0.00 -0.01 -0.06 -0.01 0.04 29 1 -0.34 -0.05 -0.05 -0.02 0.01 0.00 0.09 0.07 0.00 30 1 0.03 0.07 -0.13 0.02 -0.01 -0.01 0.02 0.01 0.03 31 1 -0.08 0.09 -0.17 0.00 -0.01 -0.02 -0.02 -0.05 0.03 32 1 0.10 0.03 0.14 0.01 0.01 0.00 0.02 0.02 -0.05 33 8 -0.02 -0.16 0.01 0.00 0.00 0.00 0.02 0.07 -0.02 34 8 0.10 -0.01 0.08 0.01 -0.01 0.01 0.02 -0.06 0.03 35 8 -0.15 0.04 0.06 -0.02 0.00 0.00 0.04 -0.03 -0.02 36 1 -0.13 0.08 0.02 -0.01 0.00 -0.01 0.03 -0.05 0.00 37 8 0.22 0.01 0.00 0.02 0.01 -0.01 -0.05 0.01 -0.01 38 1 0.24 -0.03 -0.19 0.01 0.01 -0.01 -0.06 0.02 0.02 39 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 40 8 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 41 8 -0.03 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.00 42 6 0.10 0.09 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 43 6 0.02 -0.04 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 44 6 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 45 6 0.05 0.02 0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 46 6 0.07 0.06 0.03 0.01 0.00 0.01 0.00 -0.03 0.06 47 1 0.16 0.05 0.02 0.02 -0.01 -0.01 0.03 -0.05 -0.04 48 1 0.04 -0.03 -0.03 0.00 0.00 -0.01 -0.01 0.02 -0.04 49 1 0.04 0.05 0.03 0.00 0.01 0.01 -0.06 0.00 0.03 50 1 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 -0.04 0.07 51 1 0.04 -0.03 0.02 0.01 0.00 0.00 0.01 -0.02 -0.04 52 8 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.01 -0.02 0.02 53 8 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 54 8 -0.06 -0.03 0.02 0.00 0.00 0.00 0.04 0.03 -0.01 55 1 -0.08 0.03 -0.03 0.00 0.00 -0.01 0.05 -0.01 0.00 56 8 0.02 0.03 -0.01 0.00 0.00 0.00 -0.05 -0.01 0.01 57 1 0.20 -0.01 0.03 -0.01 0.00 0.00 -0.01 -0.03 0.02 58 6 0.04 0.07 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.03 59 8 0.01 -0.02 -0.04 0.01 -0.01 -0.01 0.03 -0.02 -0.05 60 8 -0.08 0.01 0.04 -0.02 0.01 0.01 -0.05 0.03 0.03 61 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 62 1 -0.05 0.04 -0.02 -0.01 0.02 -0.01 -0.05 0.05 -0.03 63 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.05 64 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.02 0.01 0.03 65 6 -0.02 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 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.04 -0.10 -0.05 0.01 -0.01 -0.01 0.01 -0.02 -0.01 78 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 -0.05 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 80 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.03 -0.02 82 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 90 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 91 1 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 92 1 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 93 19 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 79 80 81 A A A Frequencies -- 486.1624 487.1353 499.3893 Red. masses -- 6.3734 2.4978 4.5488 Frc consts -- 0.8875 0.3492 0.6684 IR Inten -- 3.4482 29.6901 32.6039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 0.10 0.00 0.00 -0.03 0.00 2 6 -0.02 0.01 0.02 0.01 0.00 -0.09 -0.02 0.01 0.04 3 6 0.01 0.02 0.00 -0.01 0.03 -0.03 0.00 0.01 0.01 4 6 0.00 -0.01 -0.03 -0.01 -0.04 0.05 -0.01 0.01 -0.03 5 6 0.02 -0.03 -0.03 -0.02 -0.03 0.05 0.02 0.00 -0.03 6 1 0.06 0.00 0.00 -0.07 0.12 -0.05 0.06 -0.03 0.02 7 1 -0.02 -0.01 -0.02 -0.02 -0.03 0.09 -0.04 0.00 -0.04 8 1 0.01 -0.04 -0.03 0.00 0.01 0.05 0.02 -0.01 -0.02 9 1 -0.06 0.03 0.03 0.04 -0.02 -0.16 -0.05 0.03 0.07 10 8 0.02 -0.01 0.02 -0.05 -0.02 -0.07 0.03 0.00 0.04 11 8 -0.04 -0.01 0.00 0.09 -0.03 0.06 -0.06 0.01 -0.01 12 8 0.01 0.03 -0.01 0.00 0.02 0.01 0.02 0.01 -0.01 13 1 0.20 -0.13 0.15 0.58 -0.42 0.47 -0.07 0.06 -0.09 14 8 -0.02 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 15 1 -0.01 0.03 0.03 -0.04 -0.01 -0.02 -0.01 0.01 0.02 16 6 -0.01 0.00 0.00 0.04 0.06 0.02 -0.01 -0.02 -0.01 17 8 0.00 0.00 0.01 -0.03 -0.01 0.07 0.01 0.00 -0.03 18 8 0.00 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 -0.02 0.03 22 1 0.00 0.00 0.00 0.03 -0.11 -0.03 -0.01 0.04 0.01 23 6 -0.03 -0.01 0.00 0.03 -0.01 -0.02 -0.07 -0.01 -0.01 24 6 0.04 -0.01 0.03 -0.04 -0.03 0.03 0.02 0.02 0.02 25 6 0.02 0.01 0.04 -0.05 -0.02 0.03 0.08 0.03 0.08 26 6 0.06 0.04 0.00 0.00 0.00 -0.03 0.16 0.05 0.05 27 6 -0.01 0.00 0.00 0.04 0.01 -0.01 0.01 -0.02 0.04 28 1 -0.06 -0.01 -0.01 0.03 0.01 -0.04 -0.10 -0.01 -0.01 29 1 0.00 -0.02 0.02 -0.08 -0.06 0.00 0.14 0.03 0.08 30 1 0.11 0.05 -0.01 0.00 0.01 -0.03 0.26 0.07 0.02 31 1 -0.02 -0.05 0.01 0.01 0.06 0.02 -0.02 -0.18 0.08 32 1 0.06 0.01 0.05 -0.03 -0.01 0.04 0.02 0.03 0.01 33 8 -0.01 -0.04 0.00 -0.02 -0.06 0.01 -0.04 -0.01 -0.01 34 8 0.04 -0.01 -0.01 -0.03 0.06 -0.03 0.01 -0.05 -0.01 35 8 -0.05 0.01 -0.01 -0.05 0.03 0.02 -0.09 -0.01 -0.03 36 1 -0.07 -0.11 -0.02 -0.03 0.06 -0.01 -0.04 -0.05 -0.18 37 8 0.05 0.03 -0.04 0.06 0.00 0.00 0.06 0.07 -0.10 38 1 0.03 0.02 -0.06 0.07 0.00 -0.01 -0.03 0.06 -0.10 39 6 -0.01 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 41 8 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.02 -0.01 0.01 42 6 -0.01 0.07 -0.03 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0.04 -0.01 -0.03 61 6 0.03 -0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 62 1 0.16 -0.22 0.10 0.03 -0.03 0.02 0.03 -0.01 0.02 63 1 0.00 0.05 -0.17 0.00 0.00 -0.02 0.01 0.00 0.00 64 1 0.06 -0.04 -0.09 0.01 -0.01 -0.02 0.02 -0.01 0.00 65 6 -0.04 0.03 -0.01 0.01 -0.01 0.00 0.06 -0.03 -0.02 66 6 0.02 0.03 -0.02 -0.01 -0.01 0.00 -0.08 -0.05 -0.03 67 6 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 -0.04 0.13 68 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.09 -0.01 0.03 69 6 -0.03 0.00 0.04 0.01 0.00 -0.01 0.04 0.03 -0.04 70 1 -0.06 0.02 0.03 0.01 -0.01 -0.01 0.06 -0.11 -0.05 71 1 -0.01 0.04 -0.01 0.00 -0.01 0.01 -0.07 -0.16 0.19 72 1 -0.01 0.06 0.04 0.00 -0.01 -0.01 0.08 -0.12 0.00 73 1 0.03 0.01 0.05 0.00 0.00 -0.01 0.01 0.03 -0.03 74 1 0.04 0.04 0.01 -0.01 -0.01 0.00 -0.14 -0.07 -0.04 75 8 0.05 0.06 -0.04 0.00 -0.01 0.00 0.12 -0.05 -0.01 76 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.06 -0.07 -0.11 77 1 0.01 0.02 0.04 -0.01 0.02 0.00 -0.20 0.29 0.10 78 8 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.05 0.08 0.10 79 1 0.02 0.04 -0.05 -0.01 0.00 0.02 -0.09 0.06 0.19 80 8 -0.01 -0.03 0.00 0.00 0.01 0.00 0.03 0.07 -0.04 81 1 0.02 -0.07 -0.05 -0.01 0.05 0.03 0.06 0.32 -0.01 82 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 83 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.03 84 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 85 6 0.01 -0.02 -0.03 0.00 0.00 0.01 -0.02 0.03 0.05 86 1 0.01 -0.02 -0.02 0.00 0.00 0.01 -0.03 0.03 0.05 87 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.03 88 1 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.03 0.03 0.05 89 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 90 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 91 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.02 92 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 93 19 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 500.1662 510.6511 512.0509 Red. masses -- 6.0665 5.1740 5.8080 Frc consts -- 0.8942 0.7949 0.8972 IR Inten -- 18.1973 4.0805 1.5261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 2 6 0.01 0.00 -0.01 -0.05 0.01 0.07 0.05 -0.03 -0.10 3 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.04 -0.03 4 6 0.00 0.00 0.01 -0.02 0.01 -0.05 0.05 -0.02 0.07 5 6 -0.01 0.01 0.01 0.03 -0.01 -0.05 -0.04 -0.01 0.06 6 1 -0.01 0.00 0.00 0.08 -0.03 0.02 -0.11 0.04 -0.04 7 1 0.00 0.00 0.01 -0.06 0.00 -0.05 0.11 0.01 0.08 8 1 0.00 0.01 0.01 0.03 -0.04 -0.04 -0.05 0.01 0.03 9 1 0.02 -0.01 -0.01 -0.12 0.06 0.12 0.13 -0.08 -0.15 10 8 -0.01 0.00 -0.01 0.05 -0.01 0.06 -0.06 0.01 -0.09 11 8 0.01 0.01 0.00 -0.09 -0.04 0.00 0.11 0.01 0.01 12 8 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.05 -0.03 0.02 13 1 -0.07 0.05 -0.06 0.04 -0.03 0.01 -0.02 0.02 0.04 14 8 0.00 0.00 0.00 -0.03 -0.02 0.01 0.05 0.04 0.00 15 1 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.04 0.01 -0.02 16 6 0.01 0.00 0.00 -0.02 -0.03 -0.01 0.01 0.04 0.02 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 0.06 18 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 19 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.05 22 1 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.07 -0.02 23 6 -0.09 -0.02 -0.03 0.12 0.02 0.06 -0.05 -0.02 -0.04 24 6 0.01 -0.01 0.04 0.01 -0.05 0.03 0.01 0.00 0.00 25 6 0.06 0.01 0.11 -0.08 -0.03 -0.05 -0.02 0.00 -0.01 26 6 0.18 0.06 0.03 -0.14 0.00 -0.04 -0.02 0.00 -0.03 27 6 0.02 -0.02 0.02 -0.02 0.06 -0.04 -0.02 -0.01 -0.02 28 1 -0.11 -0.01 -0.06 0.10 -0.02 0.08 -0.03 0.01 -0.06 29 1 0.09 -0.02 0.09 -0.17 -0.08 -0.08 -0.05 -0.01 -0.02 30 1 0.30 0.08 0.00 -0.21 0.00 -0.03 -0.03 -0.02 -0.02 31 1 -0.05 -0.18 0.12 0.09 0.18 -0.17 -0.08 0.03 0.05 32 1 0.04 0.00 0.07 0.00 -0.06 0.03 0.07 0.00 0.04 33 8 -0.10 -0.07 0.00 0.13 -0.04 0.04 -0.09 -0.02 0.00 34 8 0.00 0.03 -0.03 0.01 0.14 0.01 0.05 -0.01 -0.03 35 8 -0.12 0.02 -0.01 0.06 0.03 0.03 0.00 0.01 0.01 36 1 -0.08 -0.03 -0.16 0.01 0.00 0.15 -0.04 -0.07 0.06 37 8 0.11 0.08 -0.11 -0.03 -0.07 0.08 0.01 0.00 0.01 38 1 0.00 0.07 -0.15 0.10 -0.07 0.07 0.01 0.00 -0.01 39 6 -0.03 0.00 0.01 0.08 0.00 -0.02 -0.03 0.01 0.01 40 8 0.02 0.00 0.00 -0.04 0.01 -0.02 0.01 0.00 0.02 41 8 0.01 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.02 0.00 42 6 -0.09 -0.13 0.05 -0.06 -0.09 0.03 0.12 0.02 0.06 43 6 -0.02 0.09 0.06 -0.07 0.04 0.05 -0.04 -0.07 -0.05 44 6 0.04 0.15 0.01 0.02 0.07 -0.01 -0.04 0.02 -0.13 45 6 0.03 -0.09 -0.03 0.05 -0.07 -0.11 -0.07 -0.08 -0.04 46 6 0.02 -0.10 -0.05 0.07 -0.04 -0.11 0.09 -0.03 0.05 47 1 -0.05 -0.13 0.09 -0.04 -0.03 0.14 0.16 -0.04 0.01 48 1 0.16 0.19 0.12 0.16 0.12 0.09 -0.01 0.05 -0.15 49 1 0.07 -0.16 -0.03 0.08 -0.15 -0.11 -0.23 -0.11 0.00 50 1 0.09 -0.06 -0.05 0.14 0.00 -0.11 0.14 0.03 0.07 51 1 -0.04 0.03 -0.05 -0.08 0.01 0.01 -0.04 -0.12 -0.15 52 8 -0.04 -0.02 0.18 -0.05 0.02 0.13 0.11 0.03 0.13 53 8 0.06 -0.04 -0.05 0.02 -0.05 -0.08 -0.10 -0.02 0.05 54 8 0.10 0.11 -0.12 0.04 0.06 -0.07 0.10 0.09 -0.03 55 1 0.13 0.00 -0.16 0.04 0.05 -0.03 0.11 0.00 0.11 56 8 -0.15 -0.04 0.04 -0.06 -0.01 0.01 -0.08 -0.10 0.03 57 1 0.11 -0.01 0.10 -0.03 0.11 0.01 0.04 -0.08 0.05 58 6 -0.09 -0.07 -0.05 -0.09 -0.09 -0.01 0.04 0.08 -0.04 59 8 0.05 0.00 -0.03 0.01 0.02 0.03 0.02 -0.03 -0.07 60 8 0.00 0.07 0.01 0.05 0.03 -0.01 -0.11 0.04 0.08 61 6 0.02 0.00 -0.01 0.03 -0.01 -0.01 -0.02 0.03 -0.03 62 1 0.01 0.03 -0.02 0.06 -0.03 0.02 -0.07 0.07 -0.06 63 1 0.03 -0.02 0.02 0.02 0.00 -0.03 -0.01 0.00 0.03 64 1 0.01 0.01 0.00 0.03 -0.01 -0.03 -0.03 0.03 0.01 65 6 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 66 6 0.04 0.03 0.02 -0.04 -0.02 -0.01 -0.06 -0.02 -0.02 67 6 -0.01 0.02 -0.07 0.00 -0.02 0.07 0.01 -0.04 0.11 68 6 -0.06 0.01 -0.03 0.04 -0.01 0.00 0.08 -0.02 0.03 69 6 0.01 -0.03 0.02 0.00 0.01 -0.03 -0.03 0.03 -0.04 70 1 0.01 0.07 0.01 0.01 -0.05 -0.01 -0.05 -0.09 0.01 71 1 0.04 0.10 -0.11 -0.03 -0.07 0.10 -0.05 -0.14 0.17 72 1 -0.06 0.07 -0.01 0.04 -0.08 -0.03 0.08 -0.13 -0.02 73 1 0.02 -0.03 0.03 0.01 0.01 -0.02 -0.02 0.03 -0.05 74 1 0.07 0.03 0.03 -0.08 -0.02 0.00 -0.11 -0.03 -0.02 75 8 -0.08 0.02 0.02 0.07 -0.01 0.00 0.13 0.00 -0.03 76 8 0.04 0.04 0.06 -0.03 -0.03 -0.06 -0.06 -0.06 -0.08 77 1 0.11 -0.17 -0.09 -0.10 0.14 0.04 -0.15 0.21 0.09 78 8 0.03 -0.04 -0.06 -0.02 0.05 0.05 -0.05 0.07 0.09 79 1 0.05 -0.04 -0.11 -0.04 0.06 0.09 -0.07 0.10 0.15 80 8 -0.02 -0.04 0.03 0.02 0.03 -0.03 0.03 0.06 -0.06 81 1 -0.08 0.00 0.13 -0.01 0.34 0.09 0.07 0.19 -0.09 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 83 8 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 84 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 85 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 86 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 87 1 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 88 1 0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.02 89 6 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.00 -0.02 0.02 90 1 -0.01 -0.01 0.01 0.01 0.02 -0.04 0.00 -0.02 0.02 91 1 0.00 -0.02 0.03 0.00 0.06 -0.07 0.00 -0.02 0.03 92 1 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 535.7586 564.1072 575.0578 Red. masses -- 5.9718 6.3707 4.2574 Frc consts -- 1.0099 1.1944 0.8295 IR Inten -- 6.1248 16.1528 2.2779 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 2 6 -0.08 -0.08 -0.11 -0.06 -0.01 0.01 0.05 0.00 -0.01 3 6 0.02 -0.09 -0.14 -0.02 0.00 -0.03 0.02 -0.01 0.02 4 6 0.21 0.00 0.00 0.02 0.02 -0.03 0.00 -0.02 0.02 5 6 0.08 -0.20 -0.03 0.05 -0.05 -0.04 -0.04 0.03 0.03 6 1 -0.03 0.01 -0.16 0.01 -0.01 -0.03 0.00 0.00 0.02 7 1 0.30 0.09 0.11 0.00 0.03 0.01 0.02 -0.02 0.00 8 1 -0.04 -0.34 -0.10 0.02 -0.11 -0.03 -0.03 0.07 0.01 9 1 -0.07 -0.09 -0.09 -0.09 0.01 0.04 0.07 -0.01 -0.04 10 8 -0.01 -0.01 -0.13 0.03 -0.01 0.00 -0.03 0.00 0.00 11 8 -0.08 0.02 0.01 -0.07 0.01 0.02 0.05 0.00 -0.02 12 8 -0.13 -0.05 0.06 -0.01 -0.01 0.01 0.01 0.01 -0.01 13 1 -0.14 0.22 0.05 -0.03 0.03 0.00 0.02 -0.01 0.00 14 8 0.16 0.11 0.11 0.03 0.01 0.02 -0.02 0.00 -0.01 15 1 0.17 0.20 0.12 0.03 0.04 0.03 -0.01 -0.01 -0.01 16 6 -0.07 0.07 0.03 -0.03 0.00 0.01 0.02 0.00 0.00 17 8 -0.05 0.04 0.18 -0.01 0.01 0.03 0.00 -0.01 -0.02 18 8 -0.03 0.03 -0.12 0.00 0.01 -0.03 0.00 -0.01 0.02 19 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.01 0.05 -0.07 0.00 0.02 -0.01 0.00 -0.01 0.00 21 1 0.01 0.15 -0.11 0.00 0.03 -0.01 0.00 -0.02 0.01 22 1 0.05 -0.16 -0.04 0.01 -0.01 0.00 0.00 0.01 0.00 23 6 -0.07 0.02 0.05 0.04 0.02 0.04 -0.07 -0.01 -0.03 24 6 0.06 0.00 0.00 -0.05 -0.03 0.01 0.02 0.04 -0.01 25 6 0.04 0.03 -0.03 0.01 -0.04 0.05 0.01 0.05 -0.03 26 6 -0.02 0.08 0.04 0.06 0.02 0.04 -0.01 -0.02 -0.01 27 6 -0.06 0.07 0.08 0.05 0.04 0.06 -0.04 -0.04 -0.02 28 1 -0.14 -0.05 0.07 0.00 -0.01 0.05 -0.04 0.02 -0.04 29 1 0.02 0.03 -0.03 0.05 -0.06 0.03 0.02 0.09 0.00 30 1 -0.03 0.14 -0.01 0.07 0.07 0.00 0.00 -0.05 0.02 31 1 -0.05 0.04 0.05 0.09 -0.03 0.02 -0.08 -0.03 0.02 32 1 0.03 -0.02 -0.02 -0.07 -0.04 0.00 -0.02 0.04 -0.04 33 8 0.03 0.02 -0.01 0.04 -0.04 0.02 -0.02 0.06 -0.03 34 8 0.03 -0.02 0.07 -0.08 0.06 -0.08 0.01 -0.04 0.18 35 8 0.05 -0.03 -0.01 -0.03 0.02 -0.01 0.00 -0.03 -0.01 36 1 0.04 -0.03 0.02 -0.04 -0.09 -0.02 0.02 0.09 -0.01 37 8 -0.05 -0.01 0.01 0.02 0.01 -0.03 -0.01 0.01 0.00 38 1 0.02 -0.01 -0.02 0.03 0.01 -0.01 -0.05 0.01 0.00 39 6 -0.02 -0.02 -0.01 0.04 0.00 -0.01 -0.06 0.00 0.01 40 8 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 41 8 0.02 -0.02 0.01 -0.01 -0.02 0.00 0.02 0.01 0.01 42 6 -0.06 -0.01 -0.02 0.00 -0.18 -0.01 -0.04 -0.07 -0.05 43 6 -0.02 0.04 0.02 0.08 -0.07 -0.02 0.01 -0.07 0.03 44 6 0.02 0.01 0.03 -0.10 -0.10 -0.06 0.15 -0.04 0.00 45 6 0.03 0.01 0.00 -0.11 0.03 -0.19 0.16 0.02 -0.06 46 6 -0.01 -0.02 -0.01 -0.04 -0.03 -0.09 0.02 -0.11 0.03 47 1 -0.07 0.02 0.02 -0.09 -0.13 -0.04 -0.13 -0.02 -0.08 48 1 0.04 0.02 0.06 -0.21 -0.16 -0.11 0.24 0.02 -0.01 49 1 0.07 0.01 -0.01 -0.12 -0.03 -0.19 0.24 0.05 -0.08 50 1 -0.07 -0.05 -0.01 0.05 0.15 0.04 -0.11 -0.14 0.07 51 1 -0.03 0.04 0.04 0.18 -0.05 -0.03 -0.02 -0.07 0.07 52 8 -0.07 -0.01 -0.03 0.25 0.07 0.11 0.05 0.05 -0.03 53 8 0.03 -0.01 -0.04 -0.04 0.08 0.10 -0.06 -0.06 0.02 54 8 -0.01 0.00 -0.01 -0.06 -0.09 0.08 -0.07 -0.02 -0.03 55 1 -0.01 0.01 -0.03 -0.11 0.07 0.35 -0.12 0.19 -0.05 56 8 -0.01 0.02 0.00 0.10 0.11 0.00 -0.03 0.18 0.00 57 1 -0.01 0.04 0.00 0.15 0.25 0.00 0.19 0.25 0.04 58 6 -0.03 -0.04 0.01 -0.06 -0.10 -0.05 -0.05 -0.09 -0.01 59 8 0.00 0.01 0.03 0.02 0.02 -0.06 -0.01 0.02 0.02 60 8 0.05 -0.01 -0.04 -0.03 0.05 0.14 0.03 0.01 0.04 61 6 0.02 -0.02 0.02 -0.04 0.08 -0.08 0.00 0.03 -0.03 62 1 0.03 -0.03 0.03 -0.03 0.09 -0.07 0.05 0.02 0.01 63 1 0.01 -0.01 -0.01 -0.03 0.06 -0.04 -0.03 0.03 -0.03 64 1 0.02 -0.01 0.00 -0.04 0.06 -0.07 0.01 0.01 -0.06 65 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 -0.02 66 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.01 0.01 -0.02 67 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.00 0.02 68 6 -0.01 0.00 0.00 -0.01 0.02 0.05 -0.01 -0.02 -0.02 69 6 0.01 -0.01 0.00 0.00 0.03 0.05 -0.08 0.01 -0.03 70 1 0.02 0.01 -0.01 0.00 0.03 -0.01 -0.12 -0.03 0.05 71 1 0.00 0.01 -0.01 0.03 0.02 -0.05 0.01 0.00 0.03 72 1 -0.01 0.01 0.00 -0.03 0.05 0.08 0.01 -0.08 -0.07 73 1 0.01 -0.01 0.01 -0.03 0.03 0.04 -0.03 0.02 -0.02 74 1 0.00 0.00 0.00 0.06 0.00 -0.03 0.00 0.01 0.00 75 8 -0.01 0.00 0.01 -0.04 0.00 -0.04 0.03 0.03 -0.04 76 8 0.00 0.00 0.00 0.01 0.02 0.04 -0.01 0.00 0.00 77 1 0.00 0.00 -0.01 0.06 -0.06 0.03 0.00 0.01 0.04 78 8 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.02 0.03 79 1 0.00 -0.01 0.00 0.01 -0.02 -0.04 -0.01 0.06 0.04 80 8 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 -0.02 -0.01 81 1 -0.02 0.05 0.04 -0.01 0.05 0.01 -0.08 0.48 0.23 82 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.01 83 8 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 86 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 87 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 88 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 89 6 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.02 90 1 -0.01 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.01 91 1 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.03 92 1 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 590.7001 594.9769 603.8730 Red. masses -- 3.5871 1.6975 4.0554 Frc consts -- 0.7374 0.3540 0.8713 IR Inten -- 66.2988 49.1877 15.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.03 0.19 0.05 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.04 3 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.14 -0.06 0.01 4 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.15 -0.11 -0.02 5 6 0.01 0.00 0.00 -0.03 0.01 0.01 -0.11 -0.06 0.02 6 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.22 -0.10 0.02 7 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.28 -0.06 -0.05 8 1 0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.24 -0.05 -0.15 9 1 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.05 0.01 -0.01 10 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.03 11 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.06 0.02 -0.07 12 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.02 13 1 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.10 0.01 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.03 15 1 0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.17 0.13 16 6 0.00 0.00 0.00 0.02 0.01 0.00 0.17 0.05 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.03 -0.12 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 21 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.09 0.06 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.09 0.02 23 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 24 6 -0.02 0.00 0.00 0.04 0.01 0.01 0.04 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 0.02 -0.01 26 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.01 0.00 27 6 0.01 0.00 0.01 -0.03 -0.01 -0.03 -0.04 -0.01 -0.04 28 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 29 1 0.01 0.00 0.01 -0.02 0.03 -0.02 -0.01 0.02 -0.02 30 1 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 31 1 0.01 -0.01 0.01 -0.04 0.01 -0.02 0.00 -0.02 -0.08 32 1 -0.02 0.00 -0.01 0.05 0.01 0.01 0.05 0.00 0.02 33 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 34 8 -0.02 0.00 0.01 0.04 -0.01 0.04 0.04 0.00 0.01 35 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 36 1 0.00 0.01 -0.01 -0.01 -0.06 0.03 -0.02 -0.11 0.02 37 8 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 38 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 39 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.02 -0.03 -0.01 0.02 0.00 -0.02 -0.01 43 6 0.01 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.02 0.01 44 6 0.02 -0.01 0.00 -0.02 -0.02 -0.02 -0.07 0.00 0.00 45 6 0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.07 0.00 -0.05 46 6 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.03 47 1 -0.02 -0.02 -0.04 -0.03 0.02 0.06 0.01 0.00 0.02 48 1 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.11 -0.03 -0.01 49 1 0.04 0.00 -0.03 -0.05 -0.01 -0.03 -0.08 -0.03 -0.04 50 1 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.03 0.02 0.00 51 1 0.00 -0.03 0.02 -0.01 0.02 -0.03 0.03 0.04 0.02 52 8 0.04 0.03 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 53 8 -0.04 0.00 0.07 0.01 0.03 0.01 0.02 0.03 -0.02 54 8 -0.02 0.01 0.03 0.00 -0.04 -0.02 0.00 0.00 0.06 55 1 0.10 -0.33 -0.58 -0.16 0.42 0.76 0.13 -0.38 -0.46 56 8 0.00 0.03 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 57 1 0.05 0.05 0.01 0.03 0.05 0.01 -0.01 0.02 -0.01 58 6 0.00 -0.02 0.00 -0.05 -0.02 -0.01 -0.01 -0.03 0.00 59 8 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 60 8 0.00 -0.01 0.03 0.01 0.03 -0.03 0.01 0.00 0.02 61 6 -0.01 0.02 -0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 62 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 63 1 0.00 0.02 -0.03 0.02 -0.02 0.02 0.00 0.01 -0.02 64 1 -0.01 0.02 -0.01 0.00 0.00 0.03 0.00 0.01 -0.02 65 6 0.04 0.02 0.06 0.06 0.00 0.00 0.01 0.00 0.02 66 6 -0.12 -0.01 0.14 -0.02 -0.01 0.04 0.01 0.00 -0.02 67 6 -0.12 -0.02 -0.04 -0.04 0.00 -0.02 0.01 0.00 -0.01 68 6 -0.02 0.02 -0.10 -0.01 0.01 -0.01 0.01 0.01 0.03 69 6 -0.01 -0.03 -0.05 0.06 -0.01 0.00 0.01 0.01 0.03 70 1 0.01 -0.10 0.07 0.08 -0.01 -0.05 0.02 0.03 0.01 71 1 -0.12 0.02 -0.03 -0.03 0.02 -0.02 0.02 -0.01 -0.02 72 1 0.03 0.12 -0.12 -0.01 0.08 0.02 0.00 0.01 0.05 73 1 -0.01 -0.03 -0.04 0.02 -0.02 -0.01 0.00 0.01 0.04 74 1 -0.18 0.00 0.20 -0.03 -0.02 0.03 0.02 0.00 -0.02 75 8 0.05 0.01 0.24 -0.01 -0.02 0.06 -0.02 0.00 -0.02 76 8 0.04 -0.04 -0.12 0.02 0.00 -0.02 0.00 0.00 0.01 77 1 -0.17 0.15 -0.26 -0.03 0.03 -0.08 0.02 -0.03 0.02 78 8 0.05 0.01 -0.07 0.02 0.00 -0.02 0.00 -0.02 -0.01 79 1 0.08 -0.14 -0.15 0.02 -0.06 -0.04 0.00 -0.01 0.00 80 8 0.05 0.06 -0.03 0.00 0.02 0.01 0.00 -0.01 0.00 81 1 0.04 -0.12 -0.06 0.04 -0.28 -0.12 -0.01 0.08 0.02 82 6 0.04 0.08 -0.01 0.01 0.03 -0.03 -0.01 -0.01 0.02 83 8 -0.04 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 84 8 0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.01 0.01 0.00 85 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 86 1 0.03 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.01 -0.01 87 1 0.02 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 88 1 0.04 -0.03 -0.06 -0.01 0.01 0.00 0.01 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 611.9915 612.5362 624.7281 Red. masses -- 1.4613 3.6795 7.5570 Frc consts -- 0.3225 0.8134 1.7377 IR Inten -- 128.8968 24.5086 22.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.09 -0.02 0.03 0.13 -0.21 2 6 -0.01 0.00 0.00 0.07 0.00 -0.04 0.02 -0.05 0.05 3 6 0.00 0.00 0.00 -0.04 0.02 0.02 -0.04 0.02 0.10 4 6 0.01 0.00 0.00 -0.07 0.02 0.04 -0.06 0.13 -0.01 5 6 0.00 -0.01 0.00 0.02 0.07 0.03 -0.13 -0.12 -0.09 6 1 0.01 -0.01 0.00 -0.12 0.06 0.02 -0.07 -0.04 0.13 7 1 0.01 0.00 0.00 -0.11 0.00 0.02 -0.05 0.13 -0.03 8 1 -0.01 -0.01 -0.01 0.11 0.14 0.11 -0.15 -0.34 0.02 9 1 -0.01 0.00 0.00 0.11 -0.02 -0.04 0.05 -0.07 0.04 10 8 -0.01 0.00 0.00 0.06 0.01 -0.03 0.05 -0.09 0.02 11 8 -0.01 0.00 0.00 0.08 -0.04 0.00 0.02 0.00 0.01 12 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.01 13 1 0.00 0.01 0.00 0.02 -0.07 0.01 -0.10 -0.03 -0.07 14 8 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.10 0.05 0.09 15 1 0.00 0.01 0.01 -0.04 -0.11 -0.08 0.06 0.01 0.03 16 6 0.01 0.00 0.00 -0.07 -0.03 -0.01 -0.05 0.13 -0.21 17 8 0.00 0.00 0.00 0.01 0.01 0.05 0.15 -0.09 -0.04 18 8 0.00 0.00 0.00 0.00 0.03 -0.02 -0.20 0.27 0.15 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.32 0.04 20 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.11 -0.31 0.06 21 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.10 -0.25 0.00 22 1 0.00 0.00 0.00 0.01 -0.04 -0.01 0.07 -0.27 0.03 23 6 0.01 0.00 0.00 -0.06 -0.03 -0.03 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.12 0.02 0.02 0.01 0.00 0.00 25 6 0.00 -0.01 0.00 0.01 0.07 -0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.06 0.02 -0.03 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.07 -0.02 -0.06 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.01 0.00 0.00 29 1 0.00 -0.01 0.00 -0.05 0.06 -0.05 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.01 0.00 0.00 31 1 0.01 0.00 0.00 -0.12 0.06 -0.02 -0.01 0.01 0.02 32 1 0.00 0.00 0.00 0.16 0.03 0.05 0.01 0.00 0.00 33 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 34 8 0.00 -0.01 -0.02 0.13 -0.02 0.09 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 -0.05 -0.22 0.07 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.01 0.01 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 0.05 0.01 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 43 6 0.00 0.01 0.02 -0.01 0.05 0.01 0.00 0.00 0.00 44 6 -0.02 0.02 0.00 -0.13 -0.01 -0.02 0.00 0.00 0.00 45 6 -0.02 0.00 0.02 -0.12 -0.01 -0.10 0.00 0.00 0.00 46 6 -0.02 0.02 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 47 1 0.07 -0.03 -0.06 0.02 0.02 0.06 0.00 0.00 0.01 48 1 -0.02 0.01 0.01 -0.18 -0.05 -0.01 -0.01 0.00 0.00 49 1 -0.03 0.00 0.02 -0.16 -0.06 -0.09 -0.01 0.00 0.00 50 1 -0.01 0.01 -0.01 -0.08 0.02 0.03 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.04 0.08 0.03 0.00 0.00 0.00 52 8 -0.02 -0.03 -0.02 -0.04 -0.01 0.01 0.00 0.00 0.00 53 8 0.02 0.00 0.00 0.05 0.06 -0.03 0.00 0.00 0.00 54 8 0.01 0.00 -0.04 0.01 -0.01 0.08 0.00 0.00 0.00 55 1 -0.05 0.18 0.31 0.13 -0.41 -0.37 0.00 -0.02 -0.02 56 8 0.00 -0.03 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 57 1 -0.05 -0.04 -0.01 0.01 0.08 0.00 0.00 0.01 0.00 58 6 0.08 0.02 0.02 -0.04 -0.07 -0.01 -0.01 0.00 0.00 59 8 -0.03 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 60 8 0.00 -0.04 0.05 0.03 0.01 0.02 0.00 0.00 0.00 61 6 -0.01 0.03 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 62 1 0.05 0.04 0.00 0.03 0.00 0.01 0.00 0.00 0.00 63 1 -0.05 0.03 -0.04 0.00 0.02 -0.03 0.00 0.00 0.00 64 1 0.00 0.00 -0.07 0.01 0.01 -0.03 0.00 0.00 0.00 65 6 0.01 0.00 0.01 0.04 0.01 0.03 0.00 0.00 0.00 66 6 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 67 6 -0.03 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 68 6 -0.03 0.02 0.00 0.01 0.03 0.05 0.00 0.00 0.00 69 6 0.01 0.00 0.02 0.04 0.02 0.06 0.00 0.00 0.00 70 1 0.02 0.00 0.00 0.08 0.05 -0.01 0.00 0.00 0.00 71 1 -0.01 0.05 -0.04 0.02 0.00 -0.05 0.00 0.00 0.00 72 1 -0.02 0.06 0.01 -0.02 0.06 0.10 0.00 0.00 0.00 73 1 0.00 0.01 0.04 0.00 0.02 0.08 0.00 0.00 0.00 74 1 -0.02 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 75 8 0.00 0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 76 8 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 77 1 -0.02 0.02 -0.05 0.03 -0.03 0.01 0.00 0.00 0.00 78 8 0.02 -0.02 -0.03 0.01 -0.03 -0.02 0.00 0.00 0.00 79 1 0.03 -0.05 -0.06 0.01 -0.04 -0.04 0.00 0.00 0.00 80 8 0.00 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 81 1 -0.14 0.77 0.40 -0.03 0.26 0.11 0.00 0.00 0.00 82 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 83 8 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 84 8 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 642.4639 660.4698 671.6461 Red. masses -- 3.9102 3.9432 6.4781 Frc consts -- 0.9509 1.0135 1.7218 IR Inten -- 45.1547 15.7442 0.7521 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 9 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.09 0.02 0.16 24 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.07 0.02 0.04 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.06 -0.03 26 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.16 -0.11 27 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.04 -0.09 0.11 28 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.05 0.14 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.11 -0.06 -0.03 30 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.12 -0.14 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.07 0.07 32 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.10 0.06 0.01 33 8 0.01 0.01 -0.01 0.01 0.01 0.00 0.14 0.07 0.01 34 8 0.01 -0.01 0.03 0.00 0.00 0.01 -0.05 -0.01 0.04 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.03 0.02 36 1 -0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.08 -0.01 0.08 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.06 -0.06 38 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.08 0.06 39 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.07 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.03 41 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.01 42 6 0.07 -0.02 -0.09 0.02 0.00 -0.03 0.06 0.06 -0.01 43 6 -0.06 0.05 0.08 -0.04 0.03 0.02 -0.02 -0.01 0.04 44 6 -0.03 0.07 0.08 0.00 0.02 0.04 0.03 -0.06 -0.08 45 6 0.00 -0.02 -0.06 0.02 -0.01 -0.02 0.01 -0.09 -0.22 46 6 -0.04 -0.05 -0.06 -0.02 -0.02 -0.02 0.00 -0.03 -0.06 47 1 0.11 -0.10 -0.16 0.05 -0.05 -0.06 0.19 -0.10 -0.09 48 1 0.04 0.07 0.18 0.05 0.03 0.10 0.16 0.01 -0.04 49 1 0.10 -0.07 -0.08 0.07 -0.03 -0.03 -0.01 -0.17 -0.22 50 1 -0.08 -0.05 -0.04 -0.03 -0.03 -0.02 -0.03 -0.01 -0.02 51 1 -0.06 0.03 0.05 -0.03 0.03 0.02 0.04 0.03 0.08 52 8 -0.04 0.01 0.02 -0.03 -0.01 0.02 -0.04 -0.02 0.09 53 8 0.00 0.00 0.00 0.03 -0.02 -0.11 0.01 0.04 -0.03 54 8 0.01 0.00 -0.04 0.00 -0.01 -0.02 -0.01 0.00 0.03 55 1 0.00 0.02 0.01 -0.06 0.17 0.25 0.00 -0.04 -0.10 56 8 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.02 57 1 0.07 0.07 0.02 0.04 0.03 0.01 0.14 0.28 0.02 58 6 0.20 -0.03 0.05 0.08 0.00 0.02 0.09 0.23 0.04 59 8 -0.06 0.02 -0.01 -0.02 0.00 -0.01 -0.06 -0.01 0.07 60 8 0.03 -0.13 0.18 0.01 -0.05 0.06 -0.08 0.00 -0.11 61 6 -0.07 0.11 -0.13 -0.03 0.04 -0.04 0.05 -0.10 0.09 62 1 -0.03 -0.03 -0.11 -0.04 -0.03 -0.05 0.06 -0.11 0.10 63 1 -0.03 0.13 -0.18 0.01 0.05 -0.07 0.03 -0.07 0.04 64 1 -0.07 0.11 -0.12 -0.03 0.05 -0.03 0.05 -0.09 0.06 65 6 0.07 -0.01 -0.07 -0.15 0.01 0.12 0.06 0.00 -0.01 66 6 0.02 -0.02 -0.02 -0.04 0.03 0.03 0.00 -0.05 0.00 67 6 0.00 0.03 0.02 0.05 -0.08 0.00 -0.01 -0.01 0.00 68 6 -0.03 -0.03 -0.05 0.10 0.05 0.11 0.00 0.03 0.03 69 6 0.05 -0.06 -0.08 -0.08 0.12 0.15 0.04 0.05 0.02 70 1 0.08 0.00 -0.08 -0.17 -0.01 0.15 0.09 0.03 -0.05 71 1 0.00 0.06 0.05 0.02 -0.24 -0.03 0.00 0.00 -0.02 72 1 -0.04 -0.03 -0.04 0.10 -0.02 0.07 -0.01 0.07 0.06 73 1 0.05 -0.06 -0.14 -0.09 0.13 0.24 0.01 0.05 0.04 74 1 0.06 -0.03 -0.08 -0.12 0.05 0.14 -0.01 -0.06 -0.01 75 8 -0.01 -0.05 -0.04 0.03 0.08 0.04 -0.03 -0.03 -0.01 76 8 0.00 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.01 0.02 77 1 0.02 -0.02 0.03 -0.05 0.02 -0.02 0.01 -0.01 -0.03 78 8 -0.02 0.04 0.05 0.02 -0.06 -0.09 0.00 -0.02 -0.01 79 1 -0.02 0.08 0.06 -0.01 -0.09 -0.03 0.01 -0.03 -0.02 80 8 -0.03 0.03 0.04 0.05 0.03 -0.09 0.00 -0.01 0.00 81 1 0.03 -0.63 -0.20 0.19 -0.36 -0.38 -0.01 0.08 0.03 82 6 0.04 0.04 -0.04 -0.10 -0.12 0.08 0.01 0.01 -0.01 83 8 0.00 -0.01 0.03 0.00 0.04 -0.05 0.00 0.00 0.01 84 8 -0.03 0.00 0.02 0.07 0.01 -0.03 -0.01 0.00 0.00 85 6 -0.01 0.02 0.04 0.02 -0.04 -0.07 -0.01 0.01 0.02 86 1 -0.03 0.05 0.06 0.05 -0.09 -0.12 -0.01 0.01 0.02 87 1 -0.01 0.02 -0.01 0.02 -0.04 0.02 0.00 0.01 0.01 88 1 -0.02 0.04 0.03 0.03 -0.06 -0.04 -0.01 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.03 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.07 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 678.7321 696.4786 698.1200 Red. masses -- 5.9457 5.2287 4.9248 Frc consts -- 1.6138 1.4944 1.4142 IR Inten -- 40.2271 39.9409 18.6694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.02 0.00 0.04 0.14 -0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.01 -0.01 0.04 0.04 3 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.13 0.05 -0.08 4 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.13 0.21 -0.16 5 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.05 -0.12 -0.13 6 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.01 -0.09 7 1 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.26 0.17 -0.13 8 1 -0.02 -0.07 -0.01 -0.03 -0.07 -0.01 -0.24 -0.61 -0.07 9 1 -0.07 0.01 0.04 0.00 0.00 0.01 0.08 -0.01 0.03 10 8 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.08 0.10 11 8 -0.01 -0.05 0.04 0.01 0.00 0.01 0.08 0.03 0.04 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.09 0.03 13 1 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.07 0.00 0.00 14 8 0.01 0.00 0.01 0.01 0.00 0.01 0.08 0.03 0.07 15 1 0.00 0.01 0.01 0.01 0.00 0.00 0.05 0.01 0.02 16 6 0.01 0.00 0.01 0.01 0.00 0.01 0.11 -0.03 0.09 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 18 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.08 -0.13 0.02 19 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.11 -0.01 20 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.09 -0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.08 0.01 22 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.10 -0.01 23 6 0.10 0.00 -0.18 0.01 0.00 -0.01 0.02 -0.03 -0.07 24 6 -0.02 -0.01 -0.05 -0.01 0.00 0.00 0.01 0.02 -0.01 25 6 0.09 0.05 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.01 26 6 0.03 0.13 0.13 0.00 -0.01 0.00 -0.02 -0.09 -0.05 27 6 0.01 0.08 -0.08 0.01 0.00 0.00 0.03 -0.04 -0.02 28 1 0.09 -0.01 -0.18 0.01 0.00 -0.02 0.08 0.01 -0.08 29 1 0.17 0.07 0.04 0.01 0.00 0.00 -0.02 0.00 0.00 30 1 0.10 0.11 0.15 0.00 -0.01 0.00 -0.04 -0.13 -0.02 31 1 -0.05 0.01 -0.01 0.00 0.00 0.01 -0.03 0.02 0.04 32 1 -0.05 -0.03 -0.07 -0.01 0.01 -0.01 0.04 0.05 0.00 33 8 -0.15 -0.03 -0.04 -0.01 0.00 -0.01 -0.05 0.02 -0.02 34 8 -0.04 -0.03 0.05 0.00 0.00 0.02 0.04 -0.01 0.04 35 8 0.03 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.01 0.01 36 1 -0.02 -0.24 0.01 -0.02 -0.05 0.02 -0.01 0.03 0.01 37 8 -0.08 -0.06 0.04 0.00 0.00 0.00 0.02 0.01 0.00 38 1 0.12 -0.07 -0.05 -0.01 0.00 0.00 -0.07 0.02 0.05 39 6 0.21 0.08 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 40 8 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 41 8 -0.07 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.03 0.02 -0.03 0.01 0.00 0.01 0.01 0.02 0.01 43 6 -0.01 -0.02 0.04 0.00 0.05 -0.02 -0.02 0.01 -0.01 44 6 0.04 -0.05 -0.05 0.00 -0.02 -0.01 -0.01 0.00 -0.01 45 6 0.03 -0.07 -0.18 0.00 -0.02 -0.06 -0.01 0.00 0.00 46 6 -0.05 -0.09 -0.01 0.00 -0.02 -0.01 0.04 0.01 0.02 47 1 0.12 -0.16 -0.19 0.05 -0.05 -0.02 0.00 0.07 0.07 48 1 0.16 0.02 -0.02 0.03 -0.01 0.03 -0.01 -0.01 -0.01 49 1 0.03 -0.11 -0.19 0.01 -0.04 -0.06 -0.04 0.01 0.01 50 1 -0.14 -0.08 0.04 -0.02 0.00 0.01 0.00 0.00 0.02 51 1 0.04 0.01 0.08 0.03 0.06 -0.02 -0.03 0.01 0.00 52 8 -0.02 -0.01 0.07 0.00 -0.02 0.02 -0.02 0.01 -0.01 53 8 0.00 0.02 -0.03 0.03 0.04 0.00 0.00 0.00 -0.01 54 8 -0.02 0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 0.01 55 1 -0.01 0.01 -0.07 -0.03 0.05 0.12 0.01 -0.04 -0.03 56 8 -0.01 0.06 0.01 0.00 0.02 0.00 0.00 0.00 0.00 57 1 0.12 0.27 0.02 0.03 0.09 0.00 0.02 -0.01 0.01 58 6 0.11 0.22 0.05 0.03 0.06 0.01 -0.03 -0.07 -0.01 59 8 -0.06 -0.01 0.06 -0.01 0.00 0.01 0.02 0.00 -0.01 60 8 -0.07 -0.01 -0.09 -0.02 0.00 -0.02 0.03 0.00 0.02 61 6 0.04 -0.08 0.08 0.01 -0.02 0.02 -0.01 0.02 -0.02 62 1 0.05 -0.11 0.09 0.01 -0.02 0.02 -0.01 0.02 -0.02 63 1 0.02 -0.06 0.03 0.00 -0.02 0.01 0.00 0.02 -0.01 64 1 0.05 -0.08 0.05 0.01 -0.02 0.01 -0.01 0.02 -0.01 65 6 0.04 0.00 -0.02 0.01 -0.01 0.18 0.01 0.00 -0.01 66 6 0.00 -0.06 0.01 0.05 0.31 -0.10 0.00 -0.03 0.01 67 6 -0.01 -0.02 0.00 0.14 0.13 -0.04 -0.01 -0.01 0.00 68 6 0.00 0.03 0.02 0.04 -0.16 -0.02 0.00 0.02 0.01 69 6 0.03 0.06 0.01 -0.03 -0.21 0.01 0.01 0.02 0.01 70 1 0.05 0.02 -0.04 0.00 -0.02 0.19 0.02 0.01 -0.02 71 1 0.00 -0.02 -0.02 0.08 0.05 0.01 -0.01 -0.01 0.00 72 1 0.00 0.05 0.03 -0.02 -0.25 0.02 0.00 0.03 0.02 73 1 0.01 0.06 0.04 -0.08 -0.24 -0.19 0.01 0.02 0.03 74 1 -0.03 -0.06 0.01 0.23 0.32 -0.21 -0.02 -0.03 0.01 75 8 -0.02 -0.02 -0.01 0.03 0.02 0.10 -0.01 -0.01 -0.01 76 8 0.02 0.01 0.02 -0.13 -0.07 -0.10 0.01 0.01 0.01 77 1 0.00 -0.01 -0.04 0.08 -0.05 0.32 0.00 0.00 -0.03 78 8 0.00 -0.01 -0.01 -0.02 0.02 0.04 0.00 -0.01 -0.01 79 1 0.01 -0.03 -0.02 -0.04 0.10 0.09 0.00 -0.01 -0.01 80 8 0.00 0.00 0.00 -0.06 -0.06 0.04 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 0.00 82 6 0.00 0.00 -0.01 0.01 0.09 0.03 0.00 0.00 0.00 83 8 0.00 0.00 0.01 -0.09 0.02 -0.05 0.00 0.00 0.00 84 8 -0.01 0.00 0.00 0.05 -0.07 -0.05 0.00 0.00 0.00 85 6 0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 0.00 0.01 86 1 -0.01 0.01 0.01 0.07 -0.06 -0.07 -0.01 0.01 0.01 87 1 0.00 0.00 0.00 0.03 0.03 0.11 0.00 0.00 0.00 88 1 -0.01 0.01 0.01 0.07 -0.07 -0.09 0.00 0.01 0.01 89 6 0.02 -0.05 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 90 1 0.04 -0.01 0.04 0.00 0.00 0.00 0.01 -0.02 0.02 91 1 0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 92 1 0.05 -0.09 0.09 0.00 0.00 0.01 0.00 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 732.2170 739.8381 757.7401 Red. masses -- 5.0730 5.7175 5.8005 Frc consts -- 1.6025 1.8439 1.9623 IR Inten -- 38.9764 30.0841 19.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.04 0.03 0.00 0.07 -0.08 2 6 -0.03 -0.01 0.01 -0.03 0.05 0.00 0.07 -0.14 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 0.10 4 6 0.03 -0.03 0.02 0.04 -0.04 0.02 -0.07 0.07 -0.03 5 6 0.02 0.00 0.01 0.04 -0.01 0.01 -0.10 0.04 -0.01 6 1 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 0.10 7 1 0.03 -0.02 0.03 0.04 -0.02 0.07 -0.03 0.03 -0.16 8 1 0.05 0.08 -0.01 0.09 0.13 -0.02 -0.18 -0.28 0.08 9 1 -0.06 0.01 0.02 -0.04 0.06 0.00 0.10 -0.17 -0.02 10 8 -0.01 0.02 0.00 -0.02 0.01 0.01 0.05 -0.03 -0.06 11 8 -0.03 0.01 0.01 -0.02 0.05 0.02 0.03 -0.08 -0.05 12 8 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.06 -0.03 13 1 0.03 0.00 0.01 -0.03 0.02 -0.01 0.01 -0.02 -0.03 14 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 15 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 16 6 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.06 0.03 17 8 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.05 18 8 -0.01 0.02 -0.01 -0.02 0.03 -0.01 0.05 -0.05 0.03 19 6 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.02 0.07 -0.01 20 1 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.02 0.08 -0.03 21 1 0.01 -0.02 0.00 0.01 -0.03 0.01 -0.02 0.09 -0.02 22 1 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.02 23 6 -0.01 0.19 -0.10 0.05 -0.20 0.04 -0.02 0.00 0.08 24 6 -0.04 -0.10 -0.05 -0.06 0.10 -0.02 0.01 -0.03 0.03 25 6 -0.03 -0.16 0.06 0.00 0.08 -0.05 0.04 0.08 -0.03 26 6 0.02 -0.03 0.02 0.01 -0.07 -0.03 -0.01 0.20 0.07 27 6 0.08 0.07 -0.02 -0.05 -0.06 0.08 0.01 0.02 -0.03 28 1 -0.03 0.25 -0.17 0.05 -0.31 0.15 -0.02 0.03 0.05 29 1 0.00 -0.18 0.05 0.05 0.16 0.00 -0.03 0.06 -0.05 30 1 -0.04 0.00 0.00 0.01 -0.05 -0.04 0.04 0.21 0.06 31 1 0.06 0.00 0.00 -0.06 -0.05 0.10 0.08 0.03 -0.12 32 1 -0.06 -0.06 -0.09 -0.07 0.09 -0.01 -0.01 -0.10 0.05 33 8 -0.04 0.07 -0.05 -0.02 -0.03 0.01 0.05 -0.06 0.05 34 8 0.00 -0.02 0.05 -0.05 -0.02 -0.01 -0.04 0.03 -0.06 35 8 -0.03 0.04 0.04 0.00 -0.04 -0.02 0.03 -0.04 -0.02 36 1 0.08 0.40 -0.06 0.04 0.15 -0.03 0.09 0.21 -0.04 37 8 0.00 -0.02 0.02 0.03 0.04 -0.04 -0.05 -0.02 0.02 38 1 0.02 -0.02 0.03 -0.12 0.05 0.03 0.17 -0.05 -0.13 39 6 -0.06 0.08 -0.07 0.21 -0.05 0.06 -0.16 -0.05 0.03 40 8 0.01 -0.11 -0.11 -0.05 0.12 0.13 0.04 0.01 -0.01 41 8 0.03 -0.01 0.13 -0.07 0.01 -0.13 0.04 -0.01 -0.02 42 6 0.01 0.07 0.07 -0.02 0.04 0.07 -0.04 -0.04 -0.02 43 6 -0.09 0.01 -0.04 -0.08 -0.01 -0.04 -0.01 -0.07 0.00 44 6 0.04 -0.08 -0.11 0.07 -0.08 -0.11 0.02 0.01 0.01 45 6 0.04 -0.02 -0.03 0.06 -0.02 -0.01 0.03 0.02 0.07 46 6 0.09 0.02 0.07 0.05 0.01 0.09 -0.04 -0.02 -0.01 47 1 0.00 0.15 0.17 -0.04 0.09 0.11 -0.06 -0.09 -0.11 48 1 0.11 -0.03 -0.10 0.15 -0.03 -0.12 -0.01 0.01 -0.03 49 1 -0.10 0.01 0.00 -0.08 0.03 0.01 0.07 0.04 0.06 50 1 0.06 0.01 0.08 0.08 0.01 0.07 0.03 -0.02 -0.04 51 1 -0.13 0.03 0.04 -0.13 0.02 0.05 -0.02 -0.08 -0.01 52 8 -0.09 0.04 0.01 -0.09 0.05 0.01 0.03 0.02 0.01 53 8 -0.03 0.02 -0.05 -0.04 0.01 -0.06 -0.06 -0.03 -0.04 54 8 -0.01 0.00 0.04 -0.01 0.01 0.03 0.00 0.01 -0.02 55 1 0.02 -0.07 -0.09 0.01 -0.03 -0.10 0.00 0.03 -0.01 56 8 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 57 1 0.06 0.03 0.02 0.04 0.03 0.01 -0.05 -0.08 -0.01 58 6 -0.01 -0.10 0.00 0.02 -0.06 0.01 0.03 0.04 0.01 59 8 0.04 -0.01 -0.04 0.03 -0.02 -0.04 -0.01 0.00 0.00 60 8 0.05 -0.03 0.05 0.04 -0.03 0.04 -0.01 -0.01 0.00 61 6 -0.03 0.06 -0.06 -0.03 0.05 -0.06 0.00 -0.01 0.01 62 1 -0.04 0.06 -0.07 -0.05 0.06 -0.07 0.00 -0.01 0.01 63 1 -0.01 0.04 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 64 1 -0.04 0.05 -0.03 -0.03 0.05 -0.03 0.00 -0.01 0.00 65 6 0.09 0.01 0.03 0.10 0.02 0.03 0.05 0.02 0.04 66 6 0.02 -0.02 -0.04 0.02 -0.02 -0.05 0.03 -0.05 -0.07 67 6 0.03 0.00 0.00 0.05 -0.01 0.00 0.08 -0.02 0.01 68 6 0.02 0.04 0.08 0.02 0.05 0.09 0.02 0.06 0.09 69 6 0.02 0.05 0.04 0.00 0.07 0.05 -0.06 0.12 0.03 70 1 0.11 0.04 0.01 0.11 0.04 0.03 0.01 0.00 0.10 71 1 0.04 -0.04 -0.03 0.05 -0.05 -0.03 0.08 -0.08 -0.03 72 1 0.00 0.04 0.11 0.00 0.03 0.11 0.01 -0.02 0.06 73 1 -0.04 0.05 0.08 -0.06 0.07 0.10 -0.10 0.13 0.13 74 1 0.02 -0.02 -0.07 0.02 -0.04 -0.09 0.00 -0.06 -0.12 75 8 -0.03 -0.05 0.01 -0.03 -0.06 0.01 -0.03 -0.08 0.01 76 8 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 77 1 0.03 -0.03 0.04 0.03 -0.04 0.05 0.03 -0.04 0.06 78 8 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.03 79 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.01 0.03 80 8 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 81 1 0.02 0.03 -0.03 0.03 0.03 -0.04 0.03 -0.03 -0.07 82 6 0.05 0.10 -0.02 0.08 0.14 -0.03 0.13 0.23 -0.05 83 8 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.07 -0.03 -0.01 84 8 0.00 -0.04 -0.01 0.00 -0.05 0.00 -0.01 -0.07 0.01 85 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 86 1 0.01 0.01 0.01 0.02 0.01 0.02 0.03 0.01 0.02 87 1 0.01 0.03 0.05 0.01 0.04 0.06 0.02 0.05 0.07 88 1 0.02 -0.01 -0.03 0.03 -0.02 -0.04 0.05 -0.03 -0.07 89 6 0.02 -0.05 0.04 -0.01 0.04 -0.02 -0.01 0.03 -0.02 90 1 -0.04 0.18 -0.04 0.07 -0.22 0.06 -0.02 0.00 -0.01 91 1 0.05 -0.08 0.17 -0.04 0.09 -0.19 -0.01 -0.01 -0.01 92 1 0.03 -0.09 0.18 -0.01 0.06 -0.16 -0.02 0.05 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 766.4772 771.2244 773.3633 Red. masses -- 2.6988 1.5426 6.1961 Frc consts -- 0.9341 0.5406 2.1834 IR Inten -- 28.9925 48.7798 27.3866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.02 0.04 -0.02 -0.14 -0.30 -0.03 2 6 -0.01 0.07 0.00 0.01 -0.04 -0.01 0.02 -0.05 0.06 3 6 -0.02 0.01 -0.05 0.01 -0.01 0.03 -0.01 0.00 0.06 4 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.07 0.09 -0.07 5 6 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.02 0.00 -0.05 0.01 0.00 0.03 0.06 -0.04 0.06 7 1 0.00 0.00 0.06 0.01 -0.01 -0.03 -0.07 0.08 -0.10 8 1 0.08 0.13 -0.04 -0.06 -0.12 0.03 0.18 0.52 -0.06 9 1 -0.02 0.08 0.01 0.02 -0.04 -0.02 0.05 -0.07 0.11 10 8 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.05 0.05 -0.04 11 8 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.01 12 8 -0.01 -0.04 0.01 0.00 0.02 -0.01 0.01 0.03 -0.01 13 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.03 -0.02 14 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.03 15 1 0.01 0.02 0.00 0.00 -0.02 0.00 0.01 0.04 0.01 16 6 0.02 0.04 -0.01 -0.04 -0.05 0.01 0.39 0.32 0.01 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 -0.09 -0.03 0.07 18 8 -0.02 0.01 -0.01 0.02 0.00 0.01 -0.10 -0.09 -0.02 19 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 0.01 20 1 0.01 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.03 -0.08 21 1 0.00 -0.03 0.01 0.00 0.01 0.00 -0.04 0.11 -0.08 22 1 0.01 -0.02 0.01 -0.01 0.02 0.00 0.05 -0.16 -0.01 23 6 -0.01 0.01 -0.03 0.00 -0.02 0.01 0.00 -0.01 0.01 24 6 0.05 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 25 6 0.00 -0.02 0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 26 6 -0.01 -0.07 -0.03 0.00 0.03 0.02 0.00 0.05 0.02 27 6 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 1 0.00 -0.01 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 29 1 0.01 0.00 0.03 0.01 0.04 0.01 0.00 0.03 0.00 30 1 -0.02 -0.10 -0.01 0.00 0.04 0.01 0.01 0.05 0.02 31 1 -0.07 0.01 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 32 1 0.08 0.00 0.00 -0.01 -0.05 -0.01 -0.02 -0.04 0.00 33 8 -0.01 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 34 8 0.06 0.02 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 35 8 -0.02 -0.01 0.02 -0.01 -0.03 0.00 0.00 -0.02 0.00 36 1 0.20 0.74 -0.17 0.25 0.89 -0.17 0.09 0.31 -0.06 37 8 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 38 1 -0.07 0.01 0.05 0.01 -0.01 -0.03 0.04 -0.01 -0.03 39 6 0.06 0.02 -0.01 0.01 -0.01 0.01 -0.03 -0.01 0.01 40 8 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.01 41 8 -0.02 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 42 6 0.03 -0.05 -0.10 0.00 0.00 0.01 -0.01 0.00 0.02 43 6 0.01 -0.04 0.03 -0.02 0.03 -0.02 -0.01 0.02 -0.02 44 6 -0.09 0.08 0.09 -0.02 -0.02 -0.04 0.01 -0.02 -0.04 45 6 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.00 -0.01 -0.01 46 6 -0.01 -0.05 -0.06 0.01 -0.01 0.00 0.00 0.00 0.01 47 1 0.05 -0.09 -0.14 0.01 -0.01 0.01 -0.01 0.00 0.02 48 1 -0.17 0.03 0.08 -0.01 -0.02 -0.03 0.02 -0.02 -0.03 49 1 0.10 -0.03 0.02 -0.03 -0.04 -0.03 -0.03 -0.01 -0.01 50 1 -0.03 -0.08 -0.08 0.02 0.00 0.01 0.01 0.01 0.01 51 1 0.05 -0.07 -0.07 -0.02 0.03 -0.02 -0.02 0.02 0.00 52 8 0.08 -0.03 -0.01 -0.02 0.01 0.02 -0.02 0.01 0.01 53 8 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 54 8 0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.02 55 1 0.01 -0.03 0.08 0.01 -0.05 0.00 0.00 -0.01 -0.01 56 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 57 1 0.02 -0.08 0.02 0.04 0.00 0.02 0.01 0.01 0.01 58 6 -0.02 0.03 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 59 8 -0.04 0.03 0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 60 8 -0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 61 6 0.02 -0.04 0.05 0.00 0.00 -0.01 0.00 0.01 -0.01 62 1 0.04 -0.08 0.07 0.00 0.00 -0.01 -0.01 0.01 -0.01 63 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.03 -0.04 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 65 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 66 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 67 6 0.04 -0.01 0.01 -0.03 0.01 -0.01 -0.02 0.01 0.00 68 6 0.01 0.03 0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.01 69 6 -0.04 0.06 0.01 0.04 -0.04 0.00 0.02 -0.02 0.00 70 1 -0.03 -0.01 0.06 0.03 0.01 -0.05 0.02 0.01 -0.03 71 1 0.04 -0.04 -0.01 -0.03 0.03 0.01 -0.02 0.01 0.00 72 1 0.01 -0.02 0.01 -0.01 0.02 0.01 0.00 0.01 0.01 73 1 -0.05 0.06 0.05 0.04 -0.05 -0.05 0.02 -0.03 -0.02 74 1 0.00 -0.03 -0.05 0.00 0.03 0.04 0.00 0.01 0.02 75 8 -0.01 -0.03 0.01 0.01 0.03 0.00 0.00 0.01 0.00 76 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 77 1 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 0.00 -0.01 78 8 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 79 1 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 80 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 81 1 0.02 -0.04 -0.04 -0.01 0.02 0.02 0.00 0.01 0.01 82 6 0.06 0.10 -0.02 -0.05 -0.09 0.02 -0.03 -0.05 0.01 83 8 -0.03 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 84 8 0.00 -0.03 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 88 1 0.02 -0.02 -0.03 -0.02 0.01 0.03 -0.01 0.01 0.02 89 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 90 1 0.01 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 0.00 91 1 0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 92 1 0.01 -0.02 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 792.3010 799.1340 800.3387 Red. masses -- 5.7390 5.2951 6.0269 Frc consts -- 2.1226 1.9924 2.2745 IR Inten -- 33.7554 4.7927 38.4521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.13 0.00 0.00 0.00 0.02 -0.02 -0.01 2 6 0.01 -0.20 0.03 -0.01 -0.02 0.01 -0.11 -0.12 0.06 3 6 0.07 -0.04 0.20 0.00 0.00 0.01 0.02 -0.01 0.07 4 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.06 0.05 -0.02 0.00 0.00 0.00 0.03 0.00 -0.01 6 1 0.08 -0.03 0.20 0.01 0.00 0.01 0.07 -0.01 0.07 7 1 0.05 0.00 -0.18 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 -0.10 -0.22 0.10 0.00 -0.01 0.00 0.03 -0.04 0.01 9 1 0.11 -0.27 -0.04 -0.01 -0.02 0.01 -0.11 -0.13 0.10 10 8 0.03 -0.01 -0.18 0.00 0.00 -0.01 -0.01 0.03 -0.05 11 8 -0.02 0.06 -0.01 -0.01 0.00 0.00 -0.06 0.03 0.02 12 8 0.03 0.12 -0.04 0.00 0.01 0.00 0.02 0.08 -0.02 13 1 -0.02 -0.07 -0.08 -0.01 0.00 -0.01 -0.03 0.03 -0.07 14 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 1 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 6 0.02 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 -0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.00 19 6 -0.03 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.09 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.02 0.13 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 -0.10 0.05 0.04 0.02 -0.02 -0.01 0.13 -0.14 -0.12 24 6 -0.01 0.04 -0.01 0.02 -0.02 -0.03 0.05 -0.11 -0.16 25 6 -0.01 -0.08 0.03 -0.02 -0.02 0.00 -0.11 -0.12 -0.01 26 6 0.01 -0.17 -0.06 0.00 0.01 0.00 -0.02 0.07 0.01 27 6 -0.09 0.02 0.11 0.02 0.00 0.01 0.19 0.02 0.10 28 1 -0.21 -0.10 0.12 0.02 -0.02 -0.01 0.17 -0.11 -0.13 29 1 0.05 -0.05 0.05 -0.03 -0.02 0.00 -0.18 -0.12 0.00 30 1 -0.05 -0.13 -0.09 -0.02 0.03 -0.02 -0.12 0.22 -0.11 31 1 -0.17 -0.02 0.20 0.03 0.00 0.01 0.24 -0.04 0.06 32 1 0.01 0.10 -0.02 0.02 -0.02 -0.03 0.04 -0.09 -0.19 33 8 0.01 0.05 -0.03 -0.02 0.02 -0.01 -0.13 0.11 -0.07 34 8 0.02 -0.02 0.03 0.01 0.01 0.01 0.04 0.00 0.07 35 8 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.03 0.09 0.06 36 1 -0.07 -0.20 0.01 -0.03 -0.04 0.03 -0.11 -0.09 0.17 37 8 0.04 0.03 -0.03 0.01 0.00 0.00 0.02 0.00 -0.01 38 1 -0.20 0.06 0.13 0.01 0.00 -0.01 0.11 0.00 -0.06 39 6 0.30 0.08 -0.05 -0.01 -0.01 0.01 -0.14 -0.10 0.06 40 8 -0.06 -0.03 -0.01 0.00 0.02 0.02 0.03 0.13 0.12 41 8 -0.08 -0.01 0.04 0.00 0.00 -0.02 0.03 -0.01 -0.12 42 6 0.04 0.02 -0.03 0.00 -0.02 0.02 0.08 0.03 -0.05 43 6 0.00 0.00 0.02 -0.02 0.09 -0.06 -0.02 0.00 0.03 44 6 -0.03 0.03 0.04 -0.02 0.01 0.02 -0.06 0.05 0.06 45 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 46 6 0.02 -0.01 -0.01 0.03 -0.04 0.01 0.06 -0.05 0.01 47 1 0.05 0.03 0.01 0.00 -0.04 0.00 0.09 0.04 -0.01 48 1 -0.03 0.02 0.05 -0.01 -0.01 0.08 -0.08 0.02 0.09 49 1 0.02 0.00 -0.01 0.04 0.01 -0.02 0.01 0.02 -0.01 50 1 -0.01 -0.02 -0.01 0.05 -0.02 0.02 -0.01 -0.07 0.02 51 1 0.02 -0.01 0.00 -0.02 0.06 -0.11 0.00 -0.02 -0.02 52 8 0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.04 53 8 0.00 -0.01 0.00 0.03 0.00 -0.04 0.00 0.00 0.01 54 8 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.00 -0.02 55 1 0.00 0.00 0.02 0.02 -0.11 -0.07 0.01 -0.02 0.05 56 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 57 1 0.02 0.01 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.01 58 6 -0.03 -0.02 -0.01 0.02 0.02 0.00 -0.05 -0.03 -0.02 59 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 60 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 61 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 62 1 0.01 -0.02 0.02 -0.01 0.00 0.00 0.03 -0.04 0.03 63 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 64 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 65 6 -0.01 0.00 0.00 -0.15 -0.07 -0.16 0.02 0.01 0.03 66 6 0.00 -0.01 0.00 0.00 0.10 0.02 0.00 -0.02 -0.01 67 6 0.01 0.00 0.00 0.02 0.05 -0.03 0.00 -0.01 0.01 68 6 0.00 0.00 0.00 0.07 0.04 0.15 -0.01 0.00 -0.02 69 6 -0.01 0.01 0.00 -0.05 -0.08 0.07 0.00 0.01 -0.01 70 1 -0.02 0.00 0.01 -0.15 -0.18 -0.23 0.02 0.03 0.04 71 1 0.01 0.00 0.00 0.02 -0.04 -0.06 0.00 0.00 0.01 72 1 0.00 -0.01 -0.01 0.02 0.10 0.24 0.00 -0.01 -0.04 73 1 0.00 0.01 0.01 -0.16 -0.09 0.15 0.02 0.02 -0.01 74 1 0.00 -0.01 -0.01 0.02 0.11 0.03 -0.01 -0.02 0.00 75 8 0.00 0.00 0.00 0.03 0.05 0.10 0.00 -0.01 -0.02 76 8 0.00 0.00 0.00 -0.03 -0.02 -0.05 0.01 0.00 0.01 77 1 0.00 0.00 0.00 -0.02 0.03 0.04 0.00 0.00 -0.01 78 8 0.00 0.00 0.00 0.01 -0.04 -0.04 0.00 0.01 0.01 79 1 0.00 0.00 0.01 0.01 -0.08 -0.05 0.00 0.01 0.01 80 8 0.00 0.00 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 81 1 0.00 -0.01 0.00 0.06 0.06 -0.09 -0.01 -0.02 0.01 82 6 0.01 0.02 0.00 0.09 0.08 -0.19 -0.01 0.00 0.03 83 8 0.00 0.00 0.00 0.21 -0.13 0.14 -0.04 0.02 -0.02 84 8 0.00 -0.01 0.00 -0.19 0.07 0.02 0.03 -0.01 0.00 85 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.17 0.15 0.16 0.03 -0.03 -0.03 87 1 0.00 0.00 0.00 0.00 -0.12 -0.43 0.00 0.02 0.08 88 1 0.00 0.00 -0.01 -0.14 0.15 0.10 0.03 -0.03 -0.02 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 90 1 0.02 0.05 -0.02 0.01 -0.04 0.02 0.05 -0.26 0.12 91 1 0.01 0.03 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.10 92 1 0.03 -0.05 0.06 0.00 0.01 -0.02 -0.03 0.05 -0.14 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 815.3616 825.3607 841.8773 Red. masses -- 5.0183 5.3552 5.2756 Frc consts -- 1.9657 2.1494 2.2030 IR Inten -- 29.3022 33.1395 2.8716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 2 6 -0.04 -0.03 0.02 -0.02 -0.02 0.01 0.04 0.05 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 6 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.02 8 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 9 1 -0.03 -0.04 0.03 -0.02 -0.03 0.02 0.01 0.07 -0.05 10 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 11 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.02 12 8 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 13 1 0.00 0.00 -0.01 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 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.02 -0.06 0.02 -0.01 -0.03 -0.03 0.00 0.00 24 6 -0.14 0.09 0.11 -0.11 0.07 0.08 0.14 -0.13 -0.09 25 6 0.00 0.05 -0.04 0.00 0.04 -0.03 0.00 -0.09 0.04 26 6 0.02 0.02 0.02 0.01 0.01 0.01 -0.01 0.01 0.00 27 6 0.06 0.00 0.01 0.04 0.00 0.01 -0.07 0.00 0.00 28 1 0.03 0.00 -0.08 0.02 0.01 -0.05 -0.03 -0.05 0.05 29 1 0.04 0.03 -0.06 0.04 0.03 -0.04 -0.06 -0.09 0.05 30 1 -0.02 0.04 0.01 -0.01 0.02 0.01 0.01 0.02 -0.01 31 1 0.05 -0.02 0.02 0.04 -0.01 0.01 -0.10 -0.03 0.03 32 1 -0.18 0.14 0.06 -0.12 0.10 0.06 0.08 -0.15 -0.13 33 8 -0.01 -0.02 -0.02 0.00 -0.03 0.00 0.02 0.12 -0.03 34 8 -0.03 -0.12 0.07 -0.03 -0.06 0.04 0.04 0.01 0.04 35 8 0.03 -0.07 -0.06 0.02 -0.05 -0.04 -0.04 0.06 0.06 36 1 0.09 0.22 -0.05 0.06 0.13 -0.02 0.01 0.16 -0.02 37 8 -0.02 -0.01 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 38 1 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.01 -0.01 39 6 -0.04 0.00 0.00 -0.03 0.01 0.00 0.06 -0.03 0.00 40 8 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.04 41 8 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.04 42 6 0.12 0.15 -0.03 0.07 0.06 0.07 -0.14 -0.02 0.04 43 6 0.11 -0.10 0.14 -0.02 0.15 -0.07 0.19 -0.02 0.07 44 6 0.03 0.00 0.02 -0.03 0.04 0.07 0.11 -0.08 -0.08 45 6 -0.05 -0.01 -0.08 0.01 -0.05 -0.10 -0.06 0.02 -0.05 46 6 -0.06 0.18 -0.11 0.01 0.07 -0.05 -0.18 0.16 -0.05 47 1 0.20 0.27 0.24 0.11 0.13 0.24 -0.16 -0.03 0.01 48 1 0.05 0.05 -0.04 0.08 0.03 0.22 0.08 -0.04 -0.20 49 1 0.01 -0.16 -0.09 0.13 -0.13 -0.13 -0.10 -0.07 -0.04 50 1 -0.28 0.15 -0.04 -0.07 0.10 0.02 -0.31 0.21 0.06 51 1 0.17 -0.04 0.23 -0.01 0.09 -0.21 0.21 0.09 0.27 52 8 0.02 -0.02 0.04 0.04 -0.06 -0.03 -0.05 0.03 0.08 53 8 0.01 -0.01 0.00 0.08 -0.01 0.02 0.08 -0.01 0.04 54 8 0.01 0.05 -0.07 -0.01 -0.05 0.04 0.00 0.03 -0.02 55 1 -0.01 0.11 -0.02 -0.02 -0.02 0.10 -0.04 0.18 -0.01 56 8 -0.01 -0.10 0.03 0.00 -0.03 0.02 0.01 -0.10 0.03 57 1 0.06 -0.02 0.04 0.08 0.10 0.02 -0.04 -0.03 0.01 58 6 -0.12 -0.12 -0.03 -0.03 -0.02 0.00 0.06 0.04 0.04 59 8 0.02 0.02 0.01 0.02 -0.01 -0.02 0.02 -0.03 -0.03 60 8 0.03 0.03 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.04 62 1 0.01 -0.01 0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.05 63 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 64 1 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.03 -0.02 65 6 -0.02 0.00 -0.02 -0.15 -0.02 0.01 -0.15 -0.01 0.00 66 6 0.01 0.04 0.00 -0.02 -0.10 -0.03 0.00 -0.04 -0.01 67 6 0.09 0.01 0.00 -0.14 -0.03 0.01 0.00 -0.02 0.01 68 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.04 69 6 0.00 0.10 -0.04 -0.09 -0.18 0.07 -0.05 -0.01 0.00 70 1 -0.03 -0.10 -0.03 -0.21 0.07 0.14 -0.22 -0.05 0.10 71 1 0.11 0.00 -0.04 -0.18 -0.01 0.09 -0.01 0.01 0.03 72 1 -0.02 -0.11 -0.04 0.05 0.13 0.00 0.01 -0.04 -0.10 73 1 0.05 0.11 -0.05 -0.14 -0.18 0.14 0.01 -0.01 0.02 74 1 0.00 0.03 -0.05 -0.02 -0.08 0.08 -0.01 -0.04 0.00 75 8 -0.01 -0.03 0.08 0.05 0.06 -0.14 0.02 0.00 -0.02 76 8 -0.06 -0.01 -0.04 0.09 0.02 0.07 0.00 0.00 0.01 77 1 -0.01 -0.01 0.06 0.00 0.03 -0.10 -0.01 0.01 -0.01 78 8 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.01 0.01 79 1 -0.03 0.06 0.04 0.03 -0.08 -0.03 -0.01 0.02 0.03 80 8 -0.03 -0.02 0.02 0.06 0.04 -0.06 0.02 0.02 -0.01 81 1 -0.05 -0.10 0.03 0.07 0.08 -0.05 -0.02 -0.09 0.00 82 6 -0.01 -0.03 -0.04 0.12 0.20 0.01 0.06 0.11 -0.01 83 8 0.06 -0.02 0.03 -0.08 -0.01 -0.02 -0.02 -0.01 0.01 84 8 -0.04 0.03 -0.01 0.04 -0.07 0.04 0.00 -0.03 0.02 85 6 0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.03 86 1 -0.04 0.03 0.03 0.06 -0.03 -0.04 0.02 -0.01 -0.02 87 1 0.00 -0.04 -0.11 0.02 0.05 0.12 0.01 0.00 0.00 88 1 -0.04 0.04 0.03 0.07 -0.07 -0.09 0.02 -0.03 -0.04 89 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 90 1 0.00 0.00 0.01 -0.01 0.02 -0.01 0.03 -0.11 0.05 91 1 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.05 92 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 849.4079 853.1511 867.2599 Red. masses -- 4.8693 1.6802 3.7041 Frc consts -- 2.0699 0.7205 1.6414 IR Inten -- 11.0388 14.1174 4.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.02 0.06 -0.06 0.00 -0.03 -0.07 2 6 -0.12 -0.13 0.09 -0.01 0.03 0.02 0.02 0.22 -0.05 3 6 -0.01 0.00 0.03 -0.02 0.01 0.07 0.03 0.01 0.17 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 -0.04 0.01 5 6 0.11 0.00 -0.02 -0.06 -0.15 -0.06 0.00 0.06 -0.05 6 1 0.04 0.03 0.02 -0.03 -0.02 0.08 -0.01 -0.16 0.22 7 1 -0.04 0.00 0.05 0.03 0.03 0.07 0.17 -0.05 -0.15 8 1 0.03 -0.21 0.01 0.35 0.87 -0.16 -0.15 -0.34 -0.01 9 1 -0.02 -0.20 0.13 -0.03 0.04 0.00 -0.18 0.34 -0.23 10 8 -0.06 0.04 -0.05 0.00 0.01 -0.04 0.00 -0.03 -0.05 11 8 0.00 0.10 0.07 0.00 0.00 0.01 -0.02 -0.04 0.02 12 8 0.03 0.08 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.01 13 1 -0.01 0.02 -0.05 -0.04 -0.08 -0.04 -0.11 -0.16 -0.04 14 8 -0.02 -0.02 -0.01 0.03 0.02 0.03 -0.01 0.00 0.00 15 1 0.00 0.00 0.01 0.02 0.07 0.02 0.01 0.03 0.02 16 6 -0.02 0.01 0.00 -0.04 -0.07 0.01 0.04 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.04 18 8 -0.01 0.02 -0.01 0.04 -0.01 0.02 0.00 -0.01 0.01 19 6 0.01 -0.01 0.00 -0.01 0.04 -0.01 -0.01 0.03 0.00 20 1 0.01 -0.02 0.00 -0.02 0.04 0.01 0.00 0.03 -0.03 21 1 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.06 -0.03 22 1 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 -0.03 -0.01 23 6 0.06 -0.05 -0.11 0.01 0.00 -0.01 0.00 0.01 -0.05 24 6 0.04 0.15 0.19 0.00 0.01 0.02 -0.03 0.04 0.12 25 6 0.03 -0.01 0.05 0.00 0.00 0.01 0.04 -0.13 0.10 26 6 -0.05 -0.12 -0.10 0.00 -0.01 -0.01 -0.01 0.02 0.00 27 6 0.06 0.06 -0.06 0.01 0.01 -0.01 -0.05 0.07 -0.07 28 1 0.07 0.01 -0.17 0.02 0.01 -0.02 -0.02 -0.02 -0.02 29 1 0.07 -0.11 -0.03 0.01 -0.01 0.00 0.07 -0.25 0.01 30 1 -0.12 -0.17 -0.05 -0.01 -0.01 0.00 -0.03 0.03 -0.01 31 1 0.05 0.25 -0.06 0.00 0.02 -0.01 -0.05 0.10 -0.08 32 1 0.19 0.30 0.24 0.01 0.03 0.02 -0.04 0.16 0.07 33 8 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.08 -0.05 34 8 0.09 0.04 -0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 35 8 0.03 -0.06 -0.06 0.00 -0.01 -0.01 0.02 -0.02 -0.04 36 1 0.09 0.03 -0.16 0.01 0.00 -0.01 0.05 -0.04 -0.13 37 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 -0.09 0.00 0.09 0.00 0.00 0.00 0.06 -0.01 -0.02 39 6 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.05 0.00 40 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.08 0.05 41 8 0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.04 -0.05 42 6 -0.15 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 43 6 0.06 -0.02 -0.03 0.00 0.00 0.00 -0.05 0.01 -0.05 44 6 0.04 -0.05 -0.07 0.00 0.00 0.00 0.00 0.03 0.03 45 6 0.00 0.03 0.07 0.00 0.00 0.01 0.03 -0.01 0.00 46 6 -0.07 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 47 1 -0.18 -0.18 -0.15 -0.01 -0.01 -0.01 0.00 0.02 0.06 48 1 -0.04 -0.06 -0.17 0.00 0.00 0.00 0.04 0.03 0.09 49 1 -0.05 0.05 0.08 0.00 0.00 0.01 0.11 -0.04 -0.02 50 1 -0.03 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.02 -0.02 51 1 0.04 0.01 0.04 0.00 0.00 -0.01 -0.07 -0.05 -0.14 52 8 -0.04 0.05 0.06 0.00 0.00 0.00 0.04 -0.01 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 54 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 55 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.04 -0.11 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 58 6 0.08 0.07 0.03 0.00 0.00 0.00 0.00 0.01 0.01 59 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 60 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 67 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 68 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 69 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 70 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.07 0.02 -0.03 71 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 72 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 73 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 74 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 82 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 89 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 -0.03 0.04 90 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.15 0.08 91 1 0.01 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.05 92 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.06 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 870.8888 873.0203 883.7381 Red. masses -- 3.7907 3.9661 3.8301 Frc consts -- 1.6939 1.7810 1.7624 IR Inten -- 9.9311 29.8907 3.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 2 6 -0.04 0.16 0.00 -0.04 0.05 0.02 0.01 0.01 -0.01 3 6 0.01 0.01 0.18 0.00 0.01 0.09 0.01 0.00 -0.01 4 6 0.04 -0.04 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 0.06 0.03 -0.07 0.06 0.00 -0.05 -0.02 0.01 0.01 6 1 -0.01 -0.14 0.23 0.00 -0.05 0.11 0.00 0.00 -0.01 7 1 0.14 -0.04 -0.09 0.04 -0.01 -0.01 0.00 0.00 -0.01 8 1 -0.07 -0.29 -0.05 0.01 -0.13 -0.04 -0.01 0.02 0.01 9 1 -0.18 0.25 -0.16 -0.08 0.06 -0.04 0.01 0.01 -0.01 10 8 -0.04 -0.01 -0.07 -0.04 0.01 -0.04 0.01 -0.01 0.01 11 8 -0.01 0.02 0.04 0.00 0.04 0.03 0.00 -0.01 0.00 12 8 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.10 -0.18 -0.06 -0.05 -0.09 -0.04 0.01 0.01 0.01 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.04 0.03 0.00 0.02 0.01 0.00 0.00 0.00 16 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.05 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 22 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.06 -0.02 0.00 0.05 -0.03 -0.01 -0.02 0.03 0.04 24 6 0.00 -0.02 -0.09 0.05 -0.04 -0.07 -0.05 0.05 0.02 25 6 -0.02 0.12 -0.08 -0.02 0.11 -0.07 0.03 -0.05 0.06 26 6 0.01 -0.02 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 27 6 0.05 -0.06 0.03 0.03 -0.06 0.03 0.00 0.07 -0.05 28 1 0.12 0.06 -0.04 0.11 0.04 -0.05 -0.07 0.00 0.04 29 1 -0.03 0.22 -0.01 -0.04 0.19 -0.01 0.10 -0.06 0.05 30 1 0.04 -0.05 0.03 0.04 -0.07 0.02 -0.01 -0.02 0.00 31 1 0.06 -0.06 0.03 0.01 -0.06 0.06 0.06 0.14 -0.13 32 1 0.02 -0.12 -0.03 0.05 -0.13 -0.03 -0.02 0.09 0.03 33 8 -0.03 -0.09 0.05 -0.02 -0.06 0.04 -0.01 -0.02 0.00 34 8 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 0.01 -0.05 35 8 -0.01 0.01 0.02 -0.02 0.01 0.03 0.01 -0.01 -0.02 36 1 -0.04 0.02 0.10 -0.03 0.07 0.09 0.05 0.03 -0.10 37 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 38 1 -0.04 0.01 0.02 -0.05 0.01 0.03 0.01 -0.01 0.00 39 6 -0.04 0.03 0.01 -0.03 0.04 0.00 -0.01 -0.03 0.01 40 8 0.01 -0.06 -0.05 0.01 -0.05 -0.04 0.00 0.02 0.02 41 8 0.01 0.04 0.04 0.00 0.04 0.04 0.01 -0.03 -0.03 42 6 0.04 0.01 -0.09 -0.08 -0.03 0.13 0.08 0.01 -0.05 43 6 0.07 -0.03 0.07 -0.03 0.07 -0.07 0.07 0.09 0.05 44 6 0.00 -0.05 -0.07 -0.01 0.05 0.06 -0.04 -0.04 -0.08 45 6 -0.04 0.03 0.05 0.02 -0.03 -0.09 -0.07 -0.01 -0.01 46 6 0.04 -0.04 0.03 -0.05 0.04 0.00 0.13 -0.13 0.09 47 1 0.07 -0.04 -0.13 -0.14 0.03 0.15 0.08 -0.01 -0.09 48 1 -0.08 -0.05 -0.17 0.09 0.05 0.19 -0.10 -0.07 -0.10 49 1 -0.17 0.08 0.07 0.13 -0.08 -0.11 -0.27 0.09 0.03 50 1 0.06 -0.08 -0.02 -0.07 0.12 0.09 0.25 -0.14 0.02 51 1 0.11 0.06 0.23 -0.10 -0.01 -0.21 0.05 0.14 0.17 52 8 -0.07 0.02 0.04 0.06 -0.01 -0.07 -0.10 0.01 -0.02 53 8 0.02 0.02 -0.02 0.02 -0.05 0.07 0.11 -0.01 0.07 54 8 0.00 0.04 -0.02 -0.01 -0.05 0.03 0.00 0.00 0.01 55 1 0.00 0.05 0.02 0.00 -0.05 -0.01 0.00 -0.01 0.07 56 8 0.01 0.02 -0.01 0.00 -0.04 0.02 0.01 0.06 -0.01 57 1 -0.04 -0.05 -0.01 0.03 0.10 0.01 0.01 0.05 -0.01 58 6 -0.02 -0.04 -0.03 0.04 0.07 0.05 -0.02 -0.03 -0.03 59 8 -0.02 0.03 0.02 0.04 -0.05 -0.03 -0.02 0.03 0.02 60 8 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 61 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.02 0.02 62 1 0.03 -0.06 0.04 -0.05 0.10 -0.05 0.04 -0.06 0.04 63 1 0.01 0.01 -0.03 -0.02 -0.02 0.05 0.00 0.00 -0.02 64 1 0.02 -0.02 -0.01 -0.03 0.03 0.01 0.01 -0.01 0.00 65 6 -0.07 -0.01 0.00 0.04 0.03 0.00 -0.08 0.01 0.00 66 6 0.00 0.02 -0.02 0.01 -0.06 0.04 0.01 -0.09 0.04 67 6 -0.07 0.01 -0.01 0.17 -0.03 0.02 0.15 -0.04 0.02 68 6 0.03 -0.03 0.03 -0.08 0.05 -0.11 -0.10 0.04 -0.15 69 6 0.00 -0.04 -0.01 -0.02 0.07 0.01 -0.03 0.01 0.05 70 1 -0.09 -0.02 0.04 0.05 0.01 -0.02 -0.11 -0.01 0.03 71 1 -0.11 -0.04 0.04 0.26 0.10 -0.07 0.24 0.13 -0.05 72 1 0.03 0.03 0.06 -0.07 -0.10 -0.20 -0.07 -0.09 -0.24 73 1 0.01 -0.04 -0.09 0.02 0.09 0.19 0.03 0.03 0.21 74 1 0.06 0.02 -0.03 -0.14 -0.07 0.06 -0.16 -0.09 0.09 75 8 0.01 0.00 -0.02 0.00 0.00 0.03 0.02 0.01 -0.01 76 8 0.04 0.00 0.02 -0.09 0.00 -0.04 -0.08 0.01 -0.03 77 1 0.03 0.00 0.00 -0.08 0.01 0.00 -0.09 0.02 -0.03 78 8 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 79 1 0.03 -0.07 -0.06 -0.07 0.18 0.16 -0.08 0.19 0.18 80 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.03 0.01 -0.01 81 1 0.04 -0.02 -0.07 -0.12 -0.05 0.17 -0.12 -0.16 0.16 82 6 0.02 0.04 0.00 -0.01 -0.02 0.00 0.02 0.05 -0.01 83 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 84 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 85 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 86 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.04 88 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.02 89 6 -0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 0.01 0.00 90 1 -0.04 0.13 -0.07 -0.03 0.11 -0.05 0.01 -0.05 0.02 91 1 0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 0.01 -0.03 92 1 0.00 -0.01 0.05 0.01 -0.01 0.05 -0.01 0.02 -0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 892.1801 902.8893 917.7923 Red. masses -- 3.2660 3.3034 3.4106 Frc consts -- 1.5317 1.5866 1.6927 IR Inten -- 7.0354 12.9766 47.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.02 -0.02 3 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.06 0.02 0.03 0.02 -0.01 -0.01 -0.04 0.01 0.03 6 1 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.03 -0.02 -0.01 7 1 0.03 -0.01 -0.05 -0.01 0.00 0.02 0.02 0.00 -0.04 8 1 -0.05 0.05 0.03 0.02 -0.02 -0.01 -0.03 0.03 0.04 9 1 -0.06 0.09 -0.04 0.02 -0.03 0.01 -0.05 0.05 -0.02 10 8 0.05 -0.02 0.03 -0.02 0.01 -0.01 0.03 -0.01 0.01 11 8 -0.03 -0.04 -0.05 0.01 0.01 0.01 -0.02 -0.01 -0.01 12 8 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.01 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 0.00 23 6 0.01 -0.07 -0.09 0.00 0.02 0.01 0.01 -0.03 0.01 24 6 -0.01 0.05 0.13 0.00 -0.04 -0.04 0.03 0.06 0.02 25 6 -0.14 -0.05 -0.08 0.03 0.03 0.00 -0.02 -0.03 0.01 26 6 0.00 0.10 0.03 0.01 -0.02 0.00 -0.02 0.00 -0.02 27 6 0.05 -0.12 0.17 -0.02 0.01 -0.03 0.04 0.01 0.03 28 1 0.05 -0.06 -0.08 0.00 0.02 0.01 -0.02 -0.05 0.00 29 1 -0.30 -0.22 -0.21 0.05 0.09 0.05 -0.02 -0.07 -0.02 30 1 -0.13 0.30 -0.12 0.05 -0.07 0.04 -0.08 0.06 -0.06 31 1 -0.06 -0.39 0.31 -0.01 0.05 -0.04 0.08 0.02 -0.01 32 1 0.07 0.17 0.15 -0.05 -0.09 -0.06 0.10 0.12 0.06 33 8 0.01 0.05 -0.03 0.01 0.00 0.01 -0.03 -0.01 -0.01 34 8 0.03 0.02 0.00 -0.01 -0.02 0.02 0.03 0.03 -0.04 35 8 0.04 -0.03 -0.04 -0.01 0.02 0.02 0.01 -0.01 -0.02 36 1 -0.02 0.03 0.14 -0.02 -0.07 0.00 0.04 0.11 -0.02 37 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 0.00 -0.07 -0.03 0.00 0.02 0.02 0.00 -0.01 39 6 0.05 0.07 -0.03 0.00 -0.01 0.00 0.00 0.02 0.01 40 8 -0.01 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.01 41 8 -0.02 0.05 0.05 0.00 -0.01 -0.01 0.00 0.02 0.02 42 6 -0.03 -0.03 -0.02 0.03 0.04 -0.06 -0.02 -0.10 0.01 43 6 0.03 0.01 -0.05 0.03 -0.04 -0.05 -0.08 -0.02 0.20 44 6 -0.01 -0.01 -0.04 0.03 -0.02 -0.02 0.05 -0.02 0.03 45 6 0.01 0.02 0.07 0.02 0.02 0.07 -0.06 0.02 -0.11 46 6 0.02 -0.01 -0.04 -0.05 0.04 -0.07 0.01 0.04 0.15 47 1 -0.02 -0.06 -0.04 0.10 0.00 -0.03 -0.11 -0.13 -0.15 48 1 -0.09 -0.05 -0.09 -0.03 -0.03 -0.09 0.20 0.06 0.10 49 1 0.01 0.03 0.07 0.09 0.00 0.05 -0.24 0.04 -0.07 50 1 0.04 -0.07 -0.11 -0.14 -0.05 -0.11 0.09 0.27 0.33 51 1 0.01 0.00 -0.07 0.05 -0.05 -0.08 -0.02 0.09 0.39 52 8 -0.03 0.02 0.05 -0.01 0.00 0.10 0.06 -0.01 -0.15 53 8 0.00 0.00 0.01 -0.04 0.03 -0.02 0.01 0.01 -0.02 54 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.05 55 1 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.10 -0.08 56 8 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.05 0.03 57 1 -0.06 -0.07 -0.02 -0.03 -0.09 0.00 0.05 0.06 0.03 58 6 0.03 0.02 0.00 -0.01 -0.04 -0.03 -0.01 0.01 0.00 59 8 -0.01 0.00 0.01 -0.02 0.02 0.02 0.00 0.00 -0.01 60 8 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 61 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 62 1 0.01 -0.01 0.01 0.03 -0.04 0.03 -0.01 0.01 0.00 63 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 64 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 65 6 0.02 -0.01 0.00 0.19 -0.09 0.04 0.10 -0.06 0.05 66 6 0.00 -0.01 0.02 -0.03 0.04 0.06 -0.02 0.05 0.00 67 6 0.04 -0.01 0.01 0.04 -0.05 0.02 -0.03 -0.03 0.01 68 6 -0.03 0.01 -0.03 -0.05 0.02 -0.06 0.01 -0.01 -0.03 69 6 -0.01 -0.02 0.03 -0.10 -0.10 0.13 -0.07 -0.02 0.04 70 1 0.03 0.02 -0.01 0.29 0.10 -0.05 0.12 0.03 0.03 71 1 0.06 0.03 -0.01 0.05 -0.02 0.01 -0.08 -0.09 0.06 72 1 -0.02 -0.02 -0.06 0.00 -0.05 -0.15 0.03 -0.07 -0.08 73 1 -0.06 -0.02 0.10 -0.49 -0.13 0.42 -0.23 -0.03 0.17 74 1 -0.05 -0.01 0.05 -0.14 0.07 0.23 -0.02 0.07 0.07 75 8 0.00 0.02 -0.01 -0.01 0.10 -0.09 -0.01 0.04 -0.04 76 8 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.04 -0.01 0.02 77 1 -0.02 0.00 -0.01 -0.02 0.00 -0.03 0.04 -0.01 0.02 78 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 79 1 -0.02 0.05 0.05 -0.02 0.07 0.05 0.01 -0.03 -0.03 80 8 0.01 0.00 0.00 0.04 0.01 -0.03 0.00 0.01 -0.01 81 1 -0.03 -0.02 0.04 -0.02 -0.03 0.04 0.02 -0.07 -0.05 82 6 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.00 0.00 -0.04 83 8 0.00 0.00 0.00 0.02 -0.02 -0.02 0.02 -0.02 0.00 84 8 0.00 0.00 0.00 -0.04 0.01 -0.04 -0.03 0.01 -0.03 85 6 0.00 0.00 0.00 -0.01 0.03 0.06 0.00 0.01 0.03 86 1 0.00 0.00 0.01 -0.04 0.04 0.07 -0.03 0.02 0.04 87 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.04 88 1 0.00 0.01 0.01 -0.03 0.05 0.06 -0.02 0.03 0.04 89 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 90 1 -0.01 0.09 -0.03 0.01 -0.02 0.01 -0.01 0.05 -0.03 91 1 0.02 -0.03 0.07 0.00 0.00 -0.02 0.00 0.00 0.02 92 1 0.01 -0.05 0.08 0.00 0.01 -0.02 0.00 0.00 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 923.2755 937.5316 939.0254 Red. masses -- 3.6561 3.8491 2.8724 Frc consts -- 1.8362 1.9933 1.4923 IR Inten -- 42.5574 15.6173 2.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.06 -0.02 -0.03 2 6 0.00 0.06 -0.06 0.00 -0.01 -0.01 -0.04 0.06 0.08 3 6 0.09 -0.03 -0.06 -0.01 0.01 0.01 0.14 -0.08 -0.08 4 6 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.08 0.07 -0.07 5 6 -0.15 0.04 0.12 0.01 0.00 -0.01 -0.06 -0.01 0.17 6 1 0.16 -0.12 -0.05 -0.04 0.03 0.01 0.46 -0.32 -0.06 7 1 0.08 -0.01 -0.16 0.00 0.00 0.01 -0.06 0.06 -0.13 8 1 -0.07 0.13 0.18 -0.01 -0.01 -0.03 0.15 0.07 0.42 9 1 -0.16 0.16 -0.08 0.01 -0.01 0.00 -0.13 0.11 0.02 10 8 0.13 -0.04 0.02 0.00 0.00 0.01 0.00 -0.03 -0.08 11 8 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 12 8 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.09 0.21 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 -0.08 -0.03 16 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.04 17 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.03 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 20 1 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.02 21 1 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.03 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 23 6 -0.02 -0.01 0.09 -0.01 0.01 0.01 0.08 -0.01 -0.09 24 6 0.01 0.07 -0.07 -0.01 0.00 0.00 -0.01 -0.04 0.01 25 6 0.02 0.03 0.01 0.00 0.00 0.00 0.03 0.03 0.00 26 6 -0.04 -0.09 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 27 6 0.18 0.13 0.05 0.01 0.00 0.00 -0.11 -0.02 -0.02 28 1 -0.21 -0.09 0.04 -0.02 0.00 0.00 0.22 0.06 -0.07 29 1 0.14 0.14 0.09 0.00 0.00 0.00 0.04 0.05 0.02 30 1 -0.11 -0.05 -0.07 0.00 0.00 0.00 0.07 -0.07 0.04 31 1 0.43 0.29 -0.24 0.02 0.00 -0.01 -0.25 -0.05 0.14 32 1 0.08 0.12 -0.05 0.00 0.00 0.00 -0.05 -0.11 0.01 33 8 -0.12 -0.08 -0.04 0.00 0.00 0.00 0.05 0.01 0.05 34 8 0.06 -0.01 0.05 0.00 0.00 0.01 -0.02 0.00 -0.02 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 36 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 37 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 38 1 -0.07 0.00 0.06 0.00 0.00 0.00 -0.06 0.01 0.03 39 6 0.00 -0.01 0.02 0.01 0.00 0.00 -0.06 0.00 -0.01 40 8 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 41 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 42 6 -0.03 0.02 0.00 -0.03 0.05 0.04 0.01 0.01 0.00 43 6 0.03 -0.01 -0.06 0.04 -0.01 -0.03 -0.01 0.00 0.01 44 6 -0.01 0.01 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 45 6 0.02 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 46 6 -0.05 0.01 -0.04 0.03 -0.06 -0.03 0.01 -0.01 0.00 47 1 -0.02 0.03 0.05 -0.04 0.11 0.12 0.01 0.01 0.00 48 1 -0.04 -0.01 -0.01 -0.11 -0.01 -0.02 0.00 0.00 0.00 49 1 0.12 -0.03 0.00 0.05 -0.02 -0.01 -0.02 0.00 0.00 50 1 -0.16 -0.06 -0.06 0.03 -0.15 -0.12 0.05 0.00 -0.01 51 1 0.02 -0.05 -0.14 0.01 -0.04 -0.07 -0.01 0.01 0.02 52 8 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 53 8 -0.01 0.00 0.00 0.03 -0.02 0.04 0.00 0.00 0.00 54 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 -0.02 0.01 0.01 -0.05 0.04 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 57 1 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 58 6 0.01 0.01 0.01 0.01 0.02 0.03 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 60 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 61 6 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 62 1 -0.01 0.01 -0.01 -0.02 0.05 -0.03 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 65 6 0.00 0.01 -0.01 0.05 0.07 0.19 0.00 0.01 0.01 66 6 0.00 0.00 0.00 -0.01 0.05 -0.13 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.10 -0.07 0.04 0.00 0.00 0.00 68 6 0.00 0.00 0.01 -0.03 -0.10 -0.10 0.00 -0.01 -0.01 69 6 0.01 0.00 -0.01 -0.04 0.11 0.05 0.00 0.01 0.00 70 1 -0.01 0.00 -0.01 0.04 0.12 0.24 0.00 0.01 0.01 71 1 0.01 0.01 -0.01 -0.25 -0.22 0.21 -0.01 -0.01 0.01 72 1 0.00 0.01 0.02 0.06 -0.28 -0.29 0.00 -0.01 -0.02 73 1 0.02 0.00 -0.03 0.08 0.13 0.04 0.01 0.01 0.00 74 1 0.01 -0.01 -0.01 0.11 0.05 -0.20 0.01 0.00 -0.01 75 8 0.00 -0.01 0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.09 -0.01 0.05 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.18 -0.07 0.13 0.01 0.00 0.01 78 8 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.02 -0.06 -0.06 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.03 0.03 -0.02 0.00 0.00 0.00 81 1 0.00 0.03 0.01 -0.02 0.02 0.05 0.00 0.00 0.00 82 6 0.00 -0.01 0.01 -0.06 0.04 -0.05 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.09 -0.02 0.13 0.01 0.00 0.01 84 8 0.01 0.00 0.00 -0.10 0.03 -0.10 -0.01 0.00 -0.01 85 6 0.00 0.00 0.00 0.04 -0.06 -0.10 0.00 -0.01 -0.01 86 1 0.00 0.00 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.03 -0.12 -0.32 0.00 -0.01 -0.02 88 1 0.00 0.00 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 89 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.01 -0.04 0.03 90 1 -0.01 0.05 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 91 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 92 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 953.7818 956.6427 968.9059 Red. masses -- 3.6648 5.4604 3.7017 Frc consts -- 1.9642 2.9443 2.0475 IR Inten -- 40.8425 1.4764 21.9166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.07 0.01 -0.07 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.02 -0.07 -0.08 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.04 -0.04 4 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.11 -0.10 0.07 5 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.12 0.08 -0.03 6 1 -0.01 0.00 0.00 -0.09 0.07 -0.01 -0.39 0.30 -0.07 7 1 0.00 0.00 0.00 0.06 -0.03 -0.03 0.18 -0.10 -0.01 8 1 0.00 0.00 -0.01 -0.08 0.03 -0.06 -0.27 0.04 -0.22 9 1 0.00 0.00 0.00 -0.03 0.01 -0.03 0.01 -0.08 0.03 10 8 0.00 0.00 0.00 0.06 -0.01 0.03 0.16 -0.03 0.08 11 8 0.00 0.00 0.00 -0.03 0.01 0.00 -0.07 0.04 0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 13 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.00 0.00 0.00 0.01 0.03 0.02 0.03 0.09 0.06 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.03 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.06 -0.02 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 -0.09 0.22 -0.06 0.14 -0.08 -0.11 24 6 0.00 -0.01 -0.01 -0.03 -0.03 0.04 0.00 -0.02 -0.02 25 6 0.00 0.00 -0.01 -0.05 0.15 -0.14 0.08 0.02 0.03 26 6 0.00 0.00 0.00 0.08 -0.08 0.00 -0.04 -0.06 -0.03 27 6 0.00 0.00 0.00 0.11 0.01 0.05 -0.13 0.04 0.04 28 1 0.00 0.00 0.01 -0.17 0.27 -0.15 0.27 -0.06 -0.04 29 1 0.00 0.01 0.00 -0.11 0.18 -0.12 0.18 0.11 0.10 30 1 0.00 0.00 0.00 0.09 -0.16 0.07 -0.01 -0.03 -0.06 31 1 0.01 0.01 -0.01 0.07 -0.11 0.11 -0.30 0.11 0.21 32 1 -0.01 -0.01 -0.02 0.01 -0.16 0.13 -0.04 -0.10 -0.02 33 8 0.00 0.00 0.00 0.01 -0.09 0.05 0.04 0.00 0.05 34 8 0.01 -0.01 0.00 0.04 0.01 0.01 -0.02 0.00 -0.02 35 8 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.01 0.02 36 1 -0.01 -0.03 0.01 -0.07 0.02 0.18 0.02 -0.03 -0.10 37 8 0.00 0.00 0.00 -0.04 -0.02 0.03 0.03 0.01 -0.02 38 1 0.00 0.00 0.00 -0.13 0.00 0.12 -0.12 0.03 0.08 39 6 0.00 0.00 0.00 0.02 -0.02 -0.14 -0.10 0.02 0.00 40 8 0.00 0.00 0.00 -0.05 0.24 -0.01 0.01 0.01 -0.03 41 8 0.00 0.00 0.00 0.01 -0.15 -0.07 0.02 0.05 0.02 42 6 0.10 -0.14 -0.11 -0.03 -0.07 0.00 0.01 0.02 0.00 43 6 -0.11 0.08 -0.09 -0.01 0.00 0.03 -0.01 -0.01 0.01 44 6 0.11 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 45 6 0.02 0.06 0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 46 6 -0.06 0.15 0.05 0.05 0.02 -0.01 -0.01 -0.01 0.00 47 1 0.18 -0.31 -0.28 -0.05 -0.07 -0.03 0.02 0.03 0.01 48 1 0.27 0.03 0.10 -0.02 -0.01 -0.01 0.01 0.00 0.00 49 1 -0.02 0.03 0.03 -0.06 0.02 0.03 0.00 -0.01 0.00 50 1 -0.09 0.36 0.25 0.10 0.08 0.02 0.00 -0.02 -0.01 51 1 -0.19 -0.01 -0.23 -0.01 0.03 0.08 0.01 0.00 0.00 52 8 -0.01 0.02 0.04 0.00 0.01 -0.03 0.00 -0.01 0.00 53 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 8 -0.01 -0.04 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 55 1 -0.03 0.06 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 -0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 57 1 -0.01 -0.12 0.03 -0.02 -0.04 0.00 0.01 0.01 0.00 58 6 0.00 -0.07 -0.11 0.02 0.03 0.00 -0.01 -0.01 0.00 59 8 -0.07 0.08 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 60 8 -0.02 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.04 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.08 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 64 1 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.10 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 66 6 0.02 -0.08 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 67 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 70 1 0.01 0.13 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 71 1 0.04 0.08 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 72 1 -0.03 0.05 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 73 1 0.17 -0.01 -0.10 -0.01 0.00 0.01 0.00 -0.01 -0.01 74 1 0.01 -0.10 -0.08 0.00 0.01 0.00 0.00 -0.01 0.00 75 8 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 78 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.01 80 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 82 6 -0.06 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 83 8 0.03 0.01 0.09 0.00 0.00 -0.01 0.00 0.00 0.01 84 8 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.03 -0.05 -0.10 0.00 0.00 0.01 0.00 -0.01 -0.01 86 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 87 1 0.03 -0.07 -0.15 0.00 0.00 0.01 0.00 -0.01 -0.01 88 1 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 89 6 0.00 0.00 0.00 0.06 -0.20 0.18 0.01 -0.03 0.02 90 1 0.00 0.00 0.00 0.09 -0.35 0.23 -0.02 0.05 -0.01 91 1 0.00 0.00 0.00 0.03 -0.11 -0.03 0.02 -0.03 0.05 92 1 0.00 0.00 0.00 0.01 -0.09 -0.04 0.00 -0.03 0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 975.4276 1008.3714 1015.0805 Red. masses -- 4.0240 5.0097 4.4676 Frc consts -- 2.2558 3.0013 2.7122 IR Inten -- 37.4951 38.5158 18.4856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.02 0.16 -0.01 -0.01 -0.10 2 6 0.00 0.00 0.00 0.01 -0.03 -0.11 0.05 0.05 0.11 3 6 0.00 0.00 0.00 0.04 0.03 0.13 -0.02 -0.04 -0.09 4 6 -0.01 0.01 0.00 0.01 0.13 -0.11 -0.07 -0.10 0.10 5 6 0.01 0.00 0.00 0.01 -0.06 0.03 0.06 0.02 -0.07 6 1 0.02 -0.02 0.01 0.04 0.03 0.12 0.07 -0.12 -0.08 7 1 -0.01 0.01 0.00 0.04 0.08 -0.26 -0.16 -0.05 0.31 8 1 0.02 0.00 0.01 0.04 0.09 -0.01 0.04 -0.12 0.00 9 1 0.00 0.01 -0.01 -0.02 -0.02 -0.29 0.07 0.04 0.23 10 8 -0.01 0.00 0.00 0.02 0.02 -0.03 -0.09 0.00 0.01 11 8 0.00 0.00 0.00 0.01 -0.05 -0.05 0.00 -0.03 -0.05 12 8 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.03 0.03 0.01 13 1 0.00 0.00 0.00 -0.07 -0.13 -0.03 0.09 0.09 0.06 14 8 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.04 0.07 0.03 15 1 0.00 -0.01 0.00 0.02 0.10 0.09 -0.05 -0.18 -0.15 16 6 0.00 0.00 0.00 -0.06 0.05 0.16 0.04 -0.03 -0.11 17 8 0.00 0.00 0.00 -0.02 0.11 -0.11 0.02 -0.08 0.07 18 8 0.00 0.00 0.00 0.01 -0.01 -0.06 -0.01 0.01 0.04 19 6 0.00 0.00 0.00 0.05 -0.15 0.03 -0.03 0.10 -0.02 20 1 0.00 0.00 0.00 0.04 -0.17 0.09 -0.03 0.11 -0.06 21 1 0.00 -0.01 0.00 0.01 -0.19 0.08 0.00 0.12 -0.05 22 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.01 0.00 -0.03 23 6 -0.01 0.00 0.01 0.01 -0.09 0.01 -0.02 -0.05 0.06 24 6 0.01 0.00 0.01 0.04 0.03 -0.04 0.07 0.06 -0.04 25 6 -0.01 0.00 0.00 0.07 -0.01 0.05 0.00 -0.04 0.04 26 6 0.00 0.00 0.00 -0.09 0.00 -0.05 -0.06 0.03 -0.02 27 6 0.02 0.00 0.00 -0.01 0.03 0.09 0.04 -0.02 0.03 28 1 -0.03 0.00 0.00 0.00 -0.24 0.15 -0.02 -0.15 0.16 29 1 -0.02 -0.01 -0.01 0.18 0.08 0.11 0.02 -0.03 0.04 30 1 0.00 0.00 0.00 -0.18 0.13 -0.15 -0.13 0.11 -0.08 31 1 0.03 0.00 -0.02 0.02 0.13 0.03 0.16 -0.01 -0.11 32 1 0.02 0.01 0.01 0.08 -0.02 0.01 0.18 0.10 0.03 33 8 0.00 0.00 -0.01 0.02 -0.02 0.06 0.00 -0.03 0.03 34 8 0.00 0.01 0.00 -0.01 0.03 -0.05 0.01 0.05 -0.06 35 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 36 1 0.00 -0.01 0.00 0.04 -0.01 -0.13 0.03 0.03 -0.06 37 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 38 1 0.01 0.00 0.00 0.00 0.01 -0.02 0.08 0.00 -0.07 39 6 0.01 0.00 0.00 -0.04 0.06 -0.07 -0.01 0.05 -0.07 40 8 0.00 0.00 0.00 -0.03 0.11 -0.10 -0.03 0.10 -0.09 41 8 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.02 0.03 42 6 -0.06 0.06 0.02 0.03 0.09 -0.02 0.03 0.12 -0.03 43 6 -0.05 -0.11 0.11 0.00 0.00 -0.02 0.02 -0.01 -0.04 44 6 -0.03 -0.03 0.02 0.02 0.01 0.00 0.03 0.03 0.02 45 6 0.02 -0.01 0.02 0.00 -0.02 -0.03 -0.01 -0.01 -0.06 46 6 -0.01 -0.04 -0.03 -0.09 -0.05 0.07 -0.13 -0.08 0.11 47 1 -0.08 0.12 0.09 0.03 0.06 -0.05 0.02 0.08 -0.10 48 1 -0.08 -0.01 -0.07 0.09 0.04 0.04 0.12 0.06 0.07 49 1 0.02 0.00 0.02 -0.01 0.01 -0.03 0.01 0.03 -0.06 50 1 -0.02 -0.15 -0.13 -0.12 -0.09 0.04 -0.19 -0.12 0.10 51 1 0.10 -0.01 0.24 0.01 -0.04 -0.10 0.04 -0.07 -0.15 52 8 0.08 -0.03 -0.03 0.01 -0.03 0.03 -0.01 -0.03 0.04 53 8 -0.06 0.09 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 54 8 0.01 0.06 -0.05 0.00 -0.02 0.01 0.00 -0.03 0.01 55 1 0.03 -0.02 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.02 56 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 57 1 -0.01 -0.01 -0.01 0.01 0.07 0.00 0.01 0.13 0.00 58 6 -0.01 0.03 0.06 -0.03 -0.03 0.00 -0.04 -0.05 0.00 59 8 0.04 -0.04 0.00 0.01 0.00 0.01 0.01 0.00 0.01 60 8 0.01 -0.01 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 61 6 -0.02 0.03 -0.04 0.00 0.01 0.00 -0.01 0.01 -0.01 62 1 -0.04 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 64 1 -0.03 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 65 6 0.01 0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.07 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.03 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 69 6 0.04 -0.17 0.04 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.09 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.22 0.30 -0.19 0.00 0.00 0.00 0.01 0.01 -0.01 72 1 -0.07 0.29 0.22 0.00 0.00 0.00 0.00 0.01 0.01 73 1 -0.01 -0.20 -0.16 0.00 0.00 0.00 -0.01 0.00 -0.02 74 1 -0.08 -0.17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.16 0.06 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 78 8 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.02 -0.04 0.00 0.02 0.01 0.00 0.03 0.01 82 6 -0.08 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.02 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.04 -0.07 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.04 -0.08 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.04 -0.14 0.09 0.04 -0.13 0.08 90 1 0.00 -0.01 0.00 -0.01 0.03 0.02 0.00 0.01 0.03 91 1 0.00 0.00 0.00 0.06 -0.11 0.11 0.05 -0.10 0.09 92 1 0.00 0.00 0.00 0.01 -0.10 0.11 0.00 -0.09 0.09 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1026.4397 1027.7925 1035.6319 Red. masses -- 3.6912 4.4098 3.4110 Frc consts -- 2.2913 2.7446 2.1555 IR Inten -- 81.6530 491.2799 13.5258 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 -0.03 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 0.00 0.03 0.02 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.06 0.06 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 7 1 0.08 0.01 -0.10 -0.04 0.00 0.04 0.00 0.00 0.00 8 1 -0.03 0.04 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 10 8 0.04 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.03 0.03 0.00 -0.02 -0.01 0.00 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 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 14 8 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.03 0.08 0.06 -0.01 -0.04 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.14 -0.03 0.00 -0.09 0.04 0.00 0.00 0.00 24 6 0.05 0.05 0.00 -0.05 -0.02 -0.01 0.01 0.00 0.01 25 6 -0.07 -0.02 -0.01 0.04 0.00 0.02 0.00 0.00 0.00 26 6 0.04 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 27 6 -0.04 -0.04 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 28 1 0.13 0.34 -0.16 -0.05 -0.23 0.14 -0.01 0.01 -0.01 29 1 -0.16 -0.11 -0.08 0.14 0.06 0.07 -0.02 -0.01 -0.01 30 1 0.06 -0.02 0.02 -0.04 0.02 -0.01 0.01 -0.01 0.00 31 1 -0.19 -0.16 0.17 0.09 0.11 -0.11 0.00 0.00 0.00 32 1 0.20 0.16 0.08 -0.16 -0.06 -0.07 0.01 0.00 0.01 33 8 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 0.00 34 8 0.03 0.06 -0.07 -0.04 -0.04 0.04 0.00 0.00 0.00 35 8 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.07 0.08 -0.01 -0.04 -0.01 0.00 0.00 0.00 37 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 39 6 0.01 -0.05 0.03 -0.02 0.04 -0.03 0.00 0.00 0.00 40 8 0.02 -0.05 0.07 -0.02 0.04 -0.06 0.00 0.00 0.00 41 8 0.01 -0.06 -0.04 0.00 0.04 0.03 0.00 0.00 0.00 42 6 0.03 0.08 -0.01 0.02 -0.15 0.08 0.00 0.02 -0.01 43 6 0.16 -0.06 -0.09 0.22 -0.07 -0.07 -0.03 0.01 0.01 44 6 0.00 0.08 0.10 -0.09 0.05 0.11 0.01 -0.01 -0.02 45 6 0.00 0.01 -0.12 0.02 0.02 -0.07 0.00 -0.01 0.01 46 6 -0.08 -0.08 0.16 0.16 0.06 -0.02 -0.02 0.00 0.00 47 1 -0.07 0.06 -0.16 -0.09 -0.04 0.07 0.02 0.00 0.00 48 1 0.00 0.08 0.09 -0.31 -0.04 -0.02 0.05 0.01 0.00 49 1 0.14 0.06 -0.15 0.32 -0.03 -0.13 -0.05 0.00 0.02 50 1 -0.11 -0.01 0.24 0.26 0.30 0.17 -0.03 -0.04 -0.03 51 1 0.10 -0.10 -0.14 0.08 0.00 0.15 -0.02 0.00 -0.02 52 8 -0.09 0.03 0.02 -0.15 0.13 -0.07 0.02 -0.02 0.01 53 8 -0.06 -0.01 -0.02 -0.10 -0.03 -0.03 0.01 0.00 0.01 54 8 0.00 -0.03 0.01 0.01 0.02 -0.03 0.00 0.00 0.00 55 1 -0.03 0.06 0.00 0.00 0.01 0.06 0.00 0.00 0.00 56 8 -0.01 -0.05 0.02 -0.02 -0.06 0.02 0.00 0.01 0.00 57 1 0.06 0.27 0.01 0.10 0.14 0.03 -0.02 -0.03 -0.01 58 6 -0.03 -0.04 -0.01 0.05 0.03 -0.02 -0.01 0.00 0.00 59 8 0.01 0.00 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 60 8 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 62 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 63 1 0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 64 1 0.00 0.00 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 65 6 0.03 -0.01 0.01 0.04 -0.02 0.00 0.04 -0.08 -0.18 66 6 0.01 0.00 0.04 0.01 0.02 0.06 -0.02 0.11 0.02 67 6 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.06 68 6 0.00 -0.01 0.04 0.00 0.00 0.04 0.04 0.05 -0.06 69 6 0.00 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.02 0.00 70 1 0.03 -0.01 0.01 0.05 -0.04 -0.03 0.20 -0.24 -0.54 71 1 0.02 0.04 -0.04 0.01 0.02 -0.03 -0.10 -0.19 0.13 72 1 0.00 0.03 0.05 0.00 0.03 0.05 0.05 -0.09 -0.14 73 1 -0.07 -0.03 -0.07 -0.11 -0.04 -0.05 -0.23 0.03 0.35 74 1 0.00 0.00 0.05 0.00 0.02 0.07 0.00 0.10 -0.02 75 8 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 0.00 76 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 77 1 -0.03 0.01 -0.03 -0.03 0.01 -0.03 0.08 -0.03 0.08 78 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.04 79 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 80 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.06 -0.02 0.03 81 1 0.01 0.04 -0.01 0.01 -0.02 -0.02 -0.05 -0.01 0.03 82 6 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.04 0.07 0.11 83 8 -0.01 0.01 0.03 -0.01 0.03 0.06 -0.06 0.09 0.17 84 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.07 -0.02 0.06 85 6 0.01 -0.01 -0.03 0.01 -0.03 -0.06 0.02 -0.08 -0.21 86 1 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.09 -0.07 -0.17 87 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 0.00 0.06 88 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.06 -0.14 -0.18 89 6 -0.02 0.08 -0.04 0.02 -0.07 0.03 0.00 0.00 0.00 90 1 0.02 -0.08 0.02 -0.02 0.06 -0.01 0.00 0.00 0.00 91 1 -0.04 0.07 -0.09 0.03 -0.05 0.07 0.00 0.00 0.00 92 1 0.00 0.06 -0.09 0.00 -0.05 0.07 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1042.8755 1046.7436 1054.3842 Red. masses -- 3.3617 3.5100 4.7813 Frc consts -- 2.1541 2.2659 3.1318 IR Inten -- 131.4042 18.1268 57.2814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.04 -0.01 -0.02 2 6 0.06 0.02 0.00 0.00 0.00 0.00 0.03 -0.01 0.04 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.07 -0.01 4 6 -0.11 -0.08 0.02 -0.01 -0.01 0.00 0.20 0.23 0.01 5 6 0.03 0.01 -0.06 0.00 0.00 -0.01 0.01 -0.05 0.06 6 1 0.14 -0.10 0.00 0.02 -0.01 0.00 -0.31 0.17 0.01 7 1 -0.15 -0.04 0.13 -0.02 -0.01 0.01 0.19 0.18 -0.08 8 1 -0.02 -0.05 -0.09 0.00 0.00 -0.01 0.14 0.05 0.16 9 1 0.08 0.01 -0.04 0.00 0.00 -0.01 0.06 -0.03 0.12 10 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.07 0.02 0.04 11 8 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.02 -0.01 -0.02 12 8 0.02 0.02 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 13 1 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.05 0.03 14 8 0.05 0.08 0.04 0.01 0.01 0.00 -0.11 -0.18 -0.07 15 1 -0.05 -0.18 -0.14 0.00 -0.02 -0.01 0.03 0.23 0.19 16 6 -0.01 0.01 0.06 0.00 0.00 0.01 0.02 -0.02 -0.11 17 8 -0.01 0.04 -0.03 0.00 0.00 0.00 0.03 -0.11 0.06 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 19 6 0.02 -0.05 0.01 0.00 0.00 0.00 -0.03 0.11 -0.03 20 1 0.01 -0.06 0.03 0.00 -0.01 0.00 -0.03 0.11 -0.05 21 1 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.08 -0.03 22 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 23 6 0.10 0.14 -0.02 0.00 0.00 -0.01 0.04 0.06 0.08 24 6 -0.09 0.10 -0.12 -0.01 0.00 0.00 -0.06 0.10 -0.13 25 6 0.03 -0.05 0.05 0.01 0.00 0.00 -0.02 -0.07 0.07 26 6 -0.06 0.01 -0.04 0.00 0.00 0.00 -0.06 0.05 0.01 27 6 -0.07 0.01 0.12 0.00 0.00 0.01 -0.03 -0.07 0.00 28 1 0.22 0.28 -0.08 0.00 0.00 -0.01 0.18 0.13 0.11 29 1 0.25 0.12 0.18 0.02 0.01 0.01 0.12 0.04 0.15 30 1 -0.24 0.26 -0.23 -0.01 0.01 -0.01 -0.16 0.17 -0.08 31 1 -0.21 -0.11 0.28 0.00 0.00 0.01 -0.05 -0.12 0.03 32 1 -0.02 0.19 -0.10 -0.01 -0.01 0.00 -0.01 0.23 -0.14 33 8 -0.03 -0.09 0.05 0.00 0.00 0.00 -0.02 -0.07 0.03 34 8 0.08 -0.02 0.05 0.00 0.00 0.01 0.05 -0.02 0.05 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.03 36 1 0.02 -0.06 -0.08 0.00 -0.01 -0.01 0.03 -0.03 -0.04 37 8 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 38 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.13 0.00 -0.12 39 6 -0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 40 8 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.04 -0.02 41 8 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 42 6 -0.05 -0.04 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 -0.01 43 6 -0.01 0.00 0.01 -0.05 0.01 0.00 -0.03 0.00 0.01 44 6 -0.03 -0.02 -0.01 0.01 0.02 -0.04 -0.02 -0.02 -0.02 45 6 0.02 0.01 0.02 0.00 0.00 0.02 0.03 0.01 0.02 46 6 0.03 0.04 -0.03 0.00 0.01 -0.01 0.02 0.04 -0.03 47 1 -0.03 -0.03 0.03 0.01 -0.01 0.01 -0.02 -0.02 0.03 48 1 -0.07 -0.03 -0.04 0.07 0.03 0.01 -0.06 -0.03 -0.04 49 1 0.06 -0.02 0.01 -0.08 -0.01 0.03 0.06 -0.02 0.01 50 1 0.02 0.05 -0.02 0.00 -0.01 -0.04 0.01 0.04 -0.03 51 1 0.01 0.01 0.02 -0.08 -0.05 -0.10 -0.01 0.00 0.01 52 8 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 53 8 0.01 0.01 0.00 0.05 -0.01 0.03 0.01 0.01 0.00 54 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.01 -0.01 55 1 0.01 -0.04 0.02 0.00 -0.02 -0.01 0.01 -0.05 0.02 56 8 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 57 1 0.03 -0.03 0.01 -0.02 -0.05 0.00 0.02 -0.04 0.01 58 6 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.01 59 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 0.01 -0.18 0.15 -0.01 -0.02 0.01 66 6 0.00 0.00 -0.02 -0.03 0.09 0.20 -0.01 0.01 0.00 67 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 68 6 0.00 0.00 -0.01 0.03 0.03 0.03 0.00 0.01 -0.01 69 6 0.00 0.00 0.01 0.06 0.09 -0.15 0.02 0.00 -0.01 70 1 0.01 0.01 -0.04 -0.19 -0.34 0.42 -0.02 -0.03 0.02 71 1 -0.01 -0.02 0.01 0.12 0.11 -0.14 0.00 -0.01 0.01 72 1 0.00 -0.01 -0.01 -0.02 0.12 0.13 -0.01 0.01 0.00 73 1 0.00 0.00 0.03 0.22 0.09 -0.27 0.04 0.01 0.01 74 1 0.00 0.00 -0.02 -0.11 0.12 0.37 -0.02 0.01 0.01 75 8 0.00 0.00 0.01 -0.01 -0.02 -0.18 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 77 1 0.01 0.00 0.01 -0.13 0.07 -0.13 0.01 0.00 0.01 78 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 80 8 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 81 1 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.01 0.01 82 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.01 0.00 83 8 0.00 0.00 0.00 -0.01 0.01 0.06 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.01 -0.04 -0.08 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 89 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 90 1 0.02 -0.07 0.03 0.00 0.00 0.00 0.01 -0.02 0.02 91 1 -0.02 0.04 -0.06 0.00 0.00 0.00 0.01 -0.02 0.01 92 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.02 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1064.5472 1067.9017 1072.4229 Red. masses -- 3.3556 4.2662 4.9318 Frc consts -- 2.2405 2.8665 3.3418 IR Inten -- 54.0319 104.4536 40.2799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.06 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.01 0.01 0.00 0.05 0.02 0.01 0.02 0.00 0.00 4 6 0.01 0.03 0.01 0.01 0.09 0.04 0.00 0.03 0.01 5 6 0.01 -0.01 0.00 0.05 -0.03 -0.02 0.02 -0.01 -0.01 6 1 -0.01 0.00 0.00 0.03 -0.01 0.02 0.02 0.00 0.01 7 1 0.00 0.03 0.02 -0.05 0.08 0.10 -0.02 0.03 0.03 8 1 0.03 0.00 0.01 0.11 -0.01 0.04 0.04 0.00 0.01 9 1 0.01 0.00 0.01 0.02 0.02 -0.01 0.00 0.01 -0.01 10 8 -0.02 0.01 0.01 -0.07 0.04 0.05 -0.02 0.01 0.02 11 8 -0.01 -0.02 -0.02 -0.03 -0.06 -0.08 -0.01 -0.02 -0.02 12 8 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 13 1 0.00 0.01 0.01 0.01 0.05 0.03 0.00 0.02 0.01 14 8 -0.01 -0.02 -0.01 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 15 1 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.02 -0.02 -0.01 16 6 0.00 0.00 -0.01 0.01 -0.01 -0.05 0.00 0.00 -0.02 17 8 0.01 -0.02 0.01 0.02 -0.06 0.02 0.01 -0.02 0.01 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 -0.01 0.02 -0.01 -0.02 0.06 -0.02 -0.01 0.02 -0.01 20 1 0.00 0.01 -0.01 -0.02 0.05 -0.02 -0.01 0.02 -0.01 21 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 0.01 -0.01 23 6 0.01 0.02 -0.02 -0.02 0.03 -0.12 -0.03 -0.02 -0.05 24 6 0.01 -0.01 0.02 0.05 -0.06 0.13 -0.03 -0.02 0.05 25 6 0.04 0.01 0.00 0.18 0.06 -0.06 0.07 0.01 -0.05 26 6 -0.02 0.00 -0.04 -0.04 -0.02 -0.15 0.01 -0.01 -0.03 27 6 0.01 0.00 0.04 0.05 0.03 0.14 0.02 0.03 0.03 28 1 -0.01 0.05 -0.06 -0.15 0.10 -0.27 -0.09 -0.04 -0.07 29 1 0.06 0.04 0.02 0.20 0.11 -0.01 0.10 0.03 -0.03 30 1 -0.08 0.06 -0.08 -0.27 0.19 -0.30 -0.07 0.05 -0.07 31 1 -0.01 -0.01 0.07 -0.02 0.00 0.22 0.01 0.03 0.04 32 1 0.00 -0.04 0.02 -0.03 -0.27 0.16 -0.09 -0.15 0.06 33 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 0.02 0.01 34 8 0.00 0.00 0.00 -0.04 0.01 -0.05 -0.01 0.00 -0.02 35 8 -0.01 0.00 0.02 -0.07 0.03 0.09 -0.04 0.01 0.04 36 1 0.02 0.01 -0.06 0.02 -0.04 -0.19 -0.02 -0.05 -0.02 37 8 -0.01 0.00 0.01 -0.05 -0.01 0.06 -0.02 0.00 0.02 38 1 0.00 0.00 0.00 -0.04 -0.02 0.04 -0.02 -0.01 0.02 39 6 0.00 -0.01 0.00 0.02 -0.02 0.02 0.01 0.00 0.01 40 8 0.00 -0.01 0.01 0.02 -0.05 0.06 0.01 -0.02 0.02 41 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 42 6 0.02 0.00 0.04 0.06 0.00 0.07 -0.04 0.02 -0.13 43 6 0.03 0.06 0.01 0.03 0.00 -0.01 -0.07 -0.07 0.00 44 6 0.04 0.01 -0.01 0.01 0.00 0.02 -0.05 0.00 0.00 45 6 -0.07 -0.03 0.02 -0.03 -0.04 0.00 0.10 0.06 -0.04 46 6 -0.01 -0.02 -0.03 -0.04 -0.04 0.01 0.06 0.05 0.07 47 1 0.02 0.04 0.11 0.03 0.04 0.09 -0.03 -0.13 -0.33 48 1 0.10 0.02 0.04 0.04 0.01 0.03 -0.09 0.00 -0.03 49 1 -0.16 -0.04 0.04 0.00 -0.04 -0.01 0.14 0.11 -0.04 50 1 0.00 -0.06 -0.07 -0.03 -0.04 0.01 0.07 0.11 0.12 51 1 0.00 0.06 0.05 -0.01 0.03 0.07 0.00 -0.12 -0.14 52 8 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.03 -0.02 0.03 53 8 0.03 -0.06 0.02 -0.03 0.00 -0.01 -0.02 0.08 -0.05 54 8 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 55 1 -0.02 0.08 -0.02 0.00 0.04 -0.02 0.03 -0.13 0.03 56 8 0.01 0.04 -0.01 0.01 0.03 -0.01 -0.02 -0.06 0.03 57 1 -0.03 -0.07 -0.01 0.00 0.00 -0.01 0.04 0.10 0.03 58 6 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.06 0.02 0.06 59 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.06 -0.09 0.09 60 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.04 61 6 0.01 -0.01 0.02 0.02 -0.02 0.02 -0.06 0.07 -0.06 62 1 -0.02 0.00 -0.01 0.00 0.00 0.01 0.03 0.01 0.01 63 1 0.00 -0.01 0.00 0.01 -0.03 0.02 -0.02 0.06 -0.03 64 1 0.02 -0.03 0.02 0.01 -0.01 0.02 -0.05 0.07 -0.06 65 6 0.08 0.11 -0.04 0.00 -0.03 0.02 -0.11 0.02 -0.03 66 6 0.13 -0.05 0.16 -0.06 0.00 -0.08 0.13 0.11 0.15 67 6 -0.10 0.08 -0.08 0.04 -0.01 0.03 -0.08 -0.10 0.00 68 6 0.10 -0.12 0.03 -0.02 0.06 0.01 -0.10 -0.10 -0.06 69 6 -0.16 0.06 0.04 0.03 -0.03 -0.04 0.12 0.04 0.15 70 1 0.11 0.07 -0.10 -0.03 0.00 0.07 -0.02 -0.11 -0.22 71 1 0.04 0.12 -0.29 -0.01 -0.03 0.12 -0.01 -0.07 -0.09 72 1 0.21 -0.26 -0.17 -0.06 0.12 0.08 -0.13 -0.11 -0.02 73 1 -0.26 0.04 0.03 0.04 -0.03 -0.06 0.21 0.06 0.18 74 1 0.32 -0.07 0.01 -0.13 0.01 -0.01 0.16 0.08 0.04 75 8 0.00 -0.06 -0.04 0.00 0.03 0.02 0.01 -0.09 -0.06 76 8 -0.09 0.03 -0.06 0.04 -0.01 0.03 -0.07 0.02 -0.07 77 1 -0.16 0.05 -0.16 0.05 -0.01 0.04 0.10 -0.07 0.14 78 8 0.00 0.02 0.05 0.00 -0.01 -0.02 0.01 0.03 0.02 79 1 0.13 -0.15 -0.24 -0.06 0.06 0.11 0.08 -0.04 -0.13 80 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.03 81 1 0.15 0.10 -0.21 -0.04 -0.03 0.05 -0.07 -0.02 0.14 82 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.05 -0.01 83 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 85 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 86 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 88 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 89 6 0.00 0.01 -0.01 -0.02 0.06 -0.03 -0.01 0.02 -0.01 90 1 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 91 1 -0.01 0.01 -0.02 -0.03 0.05 -0.06 -0.01 0.01 -0.01 92 1 0.00 0.01 -0.01 0.00 0.04 -0.05 0.00 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1076.8899 1086.8092 1087.8214 Red. masses -- 4.5838 3.7233 3.5823 Frc consts -- 3.1320 2.5911 2.4976 IR Inten -- 144.6987 126.4600 21.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 2 6 -0.02 0.00 0.01 -0.05 0.01 0.08 -0.11 0.04 0.15 3 6 -0.02 0.00 0.00 -0.03 0.04 -0.02 -0.10 0.05 -0.03 4 6 0.00 -0.03 -0.02 0.03 -0.03 -0.02 0.05 -0.11 -0.08 5 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.06 0.04 0.08 6 1 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.09 0.06 -0.03 7 1 0.01 -0.03 -0.04 0.00 -0.03 0.01 0.08 -0.11 -0.14 8 1 -0.03 0.00 0.00 -0.07 0.01 -0.04 -0.13 0.01 0.01 9 1 -0.01 0.00 0.01 -0.07 0.03 0.10 -0.11 0.04 0.23 10 8 0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.06 -0.06 -0.09 11 8 0.01 0.02 0.02 0.05 -0.01 -0.02 0.09 0.03 0.00 12 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 13 1 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.07 -0.11 -0.06 14 8 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 15 1 0.02 0.03 0.02 0.04 0.08 0.06 0.12 0.24 0.16 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 17 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 20 1 0.00 -0.01 0.00 0.00 0.00 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 -0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 23 6 0.02 0.03 0.04 -0.09 -0.04 -0.06 -0.08 0.02 0.03 24 6 0.09 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.01 0.00 25 6 -0.03 0.00 0.03 0.06 -0.02 -0.04 0.11 -0.02 0.02 26 6 -0.01 0.01 -0.01 0.00 0.02 -0.02 -0.09 0.07 -0.09 27 6 0.00 -0.05 -0.01 0.04 0.00 -0.01 0.07 -0.14 -0.02 28 1 0.07 0.10 0.01 -0.10 -0.05 -0.05 0.03 0.17 -0.05 29 1 -0.12 -0.04 0.00 0.13 0.01 -0.01 0.18 0.06 0.08 30 1 0.02 -0.02 0.01 -0.11 0.05 -0.04 -0.30 0.14 -0.13 31 1 -0.01 -0.04 0.00 0.04 -0.04 -0.01 0.05 -0.18 0.00 32 1 0.14 0.11 -0.01 -0.06 -0.13 0.06 -0.08 -0.06 -0.02 33 8 -0.02 -0.02 -0.02 0.05 0.02 0.05 0.01 0.00 0.01 34 8 -0.01 0.02 -0.01 0.03 0.02 -0.02 0.00 -0.02 0.00 35 8 0.02 -0.01 -0.02 -0.03 0.02 0.04 -0.03 0.02 0.04 36 1 0.02 -0.01 -0.03 -0.03 -0.06 0.01 0.04 -0.05 -0.17 37 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.01 0.03 38 1 0.03 0.00 -0.02 0.09 -0.02 -0.08 0.31 -0.04 -0.27 39 6 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.01 0.00 40 8 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 42 6 0.07 0.00 0.18 -0.09 0.07 -0.02 0.04 -0.04 0.00 43 6 -0.06 -0.03 0.02 -0.04 -0.05 0.01 0.03 0.02 -0.01 44 6 -0.05 -0.09 0.01 -0.12 -0.02 -0.03 0.03 0.01 0.01 45 6 0.05 -0.08 0.04 0.17 0.05 -0.04 -0.06 -0.02 0.01 46 6 -0.15 -0.04 -0.02 0.00 0.01 0.08 0.01 0.00 -0.03 47 1 0.04 0.13 0.35 -0.12 0.05 -0.08 0.05 -0.04 0.01 48 1 -0.14 -0.11 -0.08 -0.32 -0.10 -0.17 0.10 0.03 0.06 49 1 0.32 -0.15 -0.02 0.37 0.11 -0.09 -0.11 -0.05 0.03 50 1 -0.22 -0.08 -0.02 0.00 0.03 0.09 0.04 0.02 -0.02 51 1 -0.09 0.08 0.27 0.03 -0.05 -0.04 0.00 0.02 0.02 52 8 0.01 0.03 -0.06 0.01 -0.03 0.03 -0.01 0.02 -0.01 53 8 -0.04 0.04 -0.04 0.08 0.03 0.03 -0.03 -0.02 -0.01 54 8 0.01 0.08 -0.05 -0.01 0.02 -0.02 0.00 -0.01 0.01 55 1 0.05 -0.09 0.04 0.04 -0.18 0.12 -0.01 0.06 -0.04 56 8 0.01 0.06 -0.02 -0.03 -0.07 0.03 0.01 0.03 -0.01 57 1 -0.02 -0.03 -0.02 0.08 0.21 0.03 0.00 -0.07 0.00 58 6 0.06 -0.05 -0.10 0.04 -0.03 -0.03 -0.02 0.02 0.02 59 8 -0.08 0.13 -0.12 -0.05 0.07 -0.07 0.03 -0.04 0.04 60 8 -0.01 0.00 0.06 0.02 -0.03 0.04 -0.01 0.01 -0.02 61 6 0.08 -0.11 0.08 0.04 -0.06 0.05 -0.02 0.03 -0.03 62 1 0.00 0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 63 1 0.04 -0.11 0.08 0.01 -0.03 0.00 -0.01 0.02 -0.01 64 1 0.06 -0.06 0.08 0.04 -0.05 0.03 -0.02 0.02 -0.02 65 6 -0.08 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 66 6 0.06 0.08 0.09 -0.05 -0.06 -0.02 0.02 0.02 0.01 67 6 -0.04 -0.08 0.02 0.02 0.08 -0.05 -0.01 -0.03 0.02 68 6 -0.07 -0.04 -0.05 0.12 -0.02 -0.06 -0.04 0.01 0.03 69 6 0.12 0.01 0.10 -0.04 0.03 0.01 0.00 -0.01 -0.01 70 1 -0.04 -0.08 -0.09 -0.01 0.04 0.02 0.01 -0.01 0.00 71 1 -0.02 -0.06 0.00 0.02 0.08 -0.05 -0.01 -0.03 0.02 72 1 -0.10 -0.01 0.01 0.18 -0.12 -0.21 -0.06 0.04 0.08 73 1 0.22 0.03 0.12 -0.04 0.04 0.09 0.00 -0.02 -0.05 74 1 0.04 0.07 0.04 0.02 -0.05 0.00 -0.01 0.01 0.00 75 8 0.01 -0.06 -0.05 0.00 0.03 0.01 0.00 -0.01 0.00 76 8 -0.03 0.01 -0.03 0.02 -0.01 0.03 -0.01 0.00 -0.01 77 1 0.09 -0.06 0.11 -0.16 0.09 -0.19 0.05 -0.03 0.06 78 8 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 79 1 0.02 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 80 8 0.04 0.03 -0.02 -0.08 -0.04 0.05 0.03 0.01 -0.02 81 1 -0.05 -0.03 0.10 0.06 0.07 -0.12 -0.02 -0.03 0.04 82 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 89 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 92 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1095.4837 1099.0062 1102.2506 Red. masses -- 3.9018 4.0842 3.4380 Frc consts -- 2.7589 2.9064 2.4610 IR Inten -- 149.5393 104.7002 46.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.06 0.00 0.00 0.07 -0.04 0.01 0.02 2 6 0.00 0.06 0.18 -0.04 -0.07 -0.03 -0.06 -0.09 0.05 3 6 0.01 0.00 -0.09 0.06 0.14 0.05 0.16 0.21 0.01 4 6 0.10 0.12 0.16 -0.05 -0.09 -0.08 -0.01 -0.03 0.04 5 6 -0.04 0.02 -0.07 0.02 0.00 0.04 0.00 0.03 -0.03 6 1 -0.14 -0.14 -0.02 0.25 0.21 -0.01 0.39 0.20 -0.03 7 1 -0.01 0.16 0.40 -0.20 -0.13 -0.02 -0.38 -0.05 0.39 8 1 -0.21 0.02 -0.31 0.03 0.00 0.06 -0.13 0.03 -0.21 9 1 -0.07 0.11 0.25 -0.05 -0.07 -0.11 -0.16 -0.03 -0.07 10 8 0.03 -0.07 -0.11 0.00 0.03 0.03 0.04 0.00 -0.02 11 8 0.04 -0.05 -0.06 0.04 -0.01 -0.02 0.05 0.01 -0.02 12 8 -0.01 -0.01 0.01 -0.05 -0.07 -0.02 -0.09 -0.14 -0.03 13 1 0.09 0.22 0.09 -0.09 -0.12 -0.05 -0.04 0.04 0.02 14 8 -0.06 -0.08 -0.03 0.03 0.05 0.01 -0.01 0.01 0.00 15 1 -0.11 -0.17 -0.09 0.08 0.16 0.09 -0.02 0.02 0.00 16 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 17 8 -0.04 0.11 -0.03 0.04 -0.10 0.02 0.01 -0.03 0.00 18 8 0.03 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 19 6 0.02 -0.09 0.04 -0.02 0.08 -0.04 0.00 0.02 -0.01 20 1 0.03 -0.06 0.00 -0.02 0.04 0.01 -0.01 0.01 0.00 21 1 -0.01 0.03 -0.03 0.01 -0.04 0.03 0.01 -0.01 0.01 22 1 0.02 -0.12 0.03 -0.02 0.12 -0.02 -0.01 0.03 -0.01 23 6 -0.04 -0.04 -0.07 -0.07 -0.04 -0.07 -0.03 0.00 -0.02 24 6 -0.05 0.02 -0.04 -0.09 0.04 -0.07 0.02 0.02 -0.04 25 6 -0.05 -0.01 -0.02 -0.03 -0.04 -0.01 -0.04 -0.01 0.03 26 6 0.06 -0.03 0.03 0.02 -0.01 0.04 0.02 0.00 0.00 27 6 0.00 0.11 0.02 0.01 0.05 -0.03 0.00 0.02 0.00 28 1 -0.12 -0.14 -0.01 -0.07 -0.10 0.00 -0.01 -0.01 0.01 29 1 0.02 0.01 -0.01 0.11 0.04 0.04 -0.05 0.00 0.03 30 1 0.08 -0.03 0.03 -0.03 0.01 0.04 0.05 -0.03 0.02 31 1 0.03 0.05 -0.01 -0.03 0.01 0.01 -0.04 0.01 0.04 32 1 0.01 -0.04 0.03 -0.03 -0.05 0.01 0.06 0.04 -0.01 33 8 0.04 0.01 0.06 0.06 0.00 0.09 0.02 -0.01 0.04 34 8 0.04 0.01 0.00 0.05 0.01 0.01 0.01 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 36 1 -0.03 0.02 0.09 -0.02 0.02 0.08 0.00 -0.01 0.02 37 8 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 -0.09 0.01 0.08 0.01 0.00 -0.02 0.00 0.00 0.01 39 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 -0.03 0.01 0.02 -0.11 0.05 0.00 0.11 -0.06 0.03 43 6 0.02 0.00 0.00 0.02 0.00 0.02 -0.01 0.03 -0.02 44 6 0.04 0.02 0.01 0.05 0.05 0.00 -0.02 -0.06 0.01 45 6 -0.05 0.01 0.00 -0.06 0.04 -0.02 0.02 -0.04 0.03 46 6 0.00 -0.02 -0.01 0.04 -0.02 -0.01 -0.07 0.00 -0.01 47 1 -0.04 0.06 0.08 -0.15 0.16 0.11 0.16 -0.13 -0.01 48 1 0.09 0.04 0.05 0.13 0.08 0.06 -0.07 -0.08 -0.02 49 1 -0.15 0.03 0.02 -0.28 0.10 0.03 0.21 -0.11 -0.01 50 1 0.03 -0.06 -0.06 0.09 -0.11 -0.13 -0.07 0.08 0.07 51 1 0.02 0.00 -0.01 0.06 -0.04 -0.07 -0.06 0.07 0.10 52 8 0.01 0.00 0.00 0.03 -0.03 0.01 -0.03 0.03 -0.02 53 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 54 8 0.00 -0.01 0.01 0.00 -0.04 0.02 0.01 0.05 -0.02 55 1 -0.02 0.06 -0.04 -0.03 0.08 -0.06 0.02 -0.02 0.03 56 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 -0.01 57 1 0.00 0.00 0.00 0.02 0.05 0.01 -0.01 -0.05 -0.01 58 6 0.02 0.00 -0.01 0.06 0.00 -0.03 -0.05 0.01 0.02 59 8 -0.02 0.02 -0.02 -0.05 0.07 -0.08 0.04 -0.06 0.07 60 8 0.00 -0.01 0.01 0.01 -0.03 0.04 -0.02 0.03 -0.04 61 6 0.01 -0.02 0.02 0.04 -0.07 0.05 -0.04 0.06 -0.04 62 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 63 1 0.01 -0.02 0.02 0.02 -0.06 0.03 -0.02 0.04 -0.02 64 1 0.01 -0.01 0.02 0.03 -0.02 0.04 -0.03 0.02 -0.02 65 6 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 66 6 0.04 0.02 0.00 0.08 0.03 -0.01 -0.04 0.00 0.01 67 6 -0.01 -0.05 0.01 -0.03 -0.09 0.02 0.01 0.05 0.00 68 6 -0.06 0.01 0.03 -0.10 0.02 0.07 0.04 -0.01 -0.03 69 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.05 0.01 0.01 0.02 70 1 0.01 -0.03 -0.02 0.02 -0.04 -0.03 -0.01 0.02 0.02 71 1 0.00 -0.04 0.00 0.00 -0.08 -0.03 0.00 0.04 0.03 72 1 -0.08 0.07 0.10 -0.14 0.12 0.17 0.06 -0.06 -0.06 73 1 -0.01 -0.02 -0.04 -0.05 -0.03 -0.08 0.04 0.01 0.03 74 1 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 0.00 -0.01 75 8 -0.01 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 76 8 -0.01 0.01 -0.02 -0.03 0.02 -0.04 0.02 -0.01 0.02 77 1 0.09 -0.06 0.11 0.18 -0.11 0.21 -0.09 0.06 -0.11 78 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 79 1 0.01 -0.01 -0.02 0.03 -0.04 -0.06 -0.02 0.03 0.04 80 8 0.04 0.02 -0.02 0.07 0.03 -0.04 -0.03 -0.01 0.02 81 1 -0.02 -0.01 0.05 -0.02 -0.02 0.08 0.01 0.00 -0.03 82 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 89 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1106.6651 1109.1905 1112.8474 Red. masses -- 3.8028 3.4565 3.9580 Frc consts -- 2.7440 2.5055 2.8880 IR Inten -- 150.6116 12.8067 55.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 2 6 0.04 0.06 0.04 -0.02 -0.01 -0.05 -0.03 -0.01 -0.07 3 6 -0.15 -0.05 0.01 0.03 -0.04 0.00 0.02 -0.06 0.01 4 6 0.01 -0.04 -0.12 -0.01 0.03 0.04 -0.02 0.03 0.04 5 6 0.01 -0.01 0.08 0.00 0.00 -0.03 0.00 -0.01 -0.03 6 1 -0.25 0.00 0.01 0.03 -0.06 0.01 0.00 -0.09 0.02 7 1 0.20 -0.05 -0.35 0.01 0.04 0.05 0.05 0.04 0.01 8 1 0.09 -0.03 0.20 0.00 0.01 -0.04 0.01 0.01 -0.03 9 1 0.17 -0.01 0.14 -0.06 0.01 -0.08 -0.09 0.02 -0.09 10 8 -0.04 -0.01 -0.02 0.01 0.01 0.03 0.01 0.02 0.04 11 8 0.01 -0.09 -0.07 -0.01 0.04 0.04 -0.01 0.04 0.05 12 8 0.05 0.06 0.02 0.00 0.01 0.00 0.01 0.02 0.00 13 1 -0.04 -0.15 -0.06 0.03 0.06 0.02 0.03 0.06 0.02 14 8 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 15 1 0.11 0.19 0.13 -0.06 -0.11 -0.08 -0.06 -0.13 -0.09 16 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.02 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 19 6 -0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 22 1 -0.01 0.08 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 23 6 -0.04 -0.05 -0.11 -0.01 0.00 0.01 -0.07 -0.01 -0.04 24 6 -0.03 0.05 -0.06 0.00 0.00 0.01 -0.04 0.03 -0.02 25 6 -0.08 -0.03 -0.02 0.03 -0.01 -0.01 0.02 -0.03 -0.01 26 6 0.10 -0.04 0.03 -0.03 0.02 0.00 -0.06 0.01 0.04 27 6 -0.01 0.16 0.04 0.01 -0.05 -0.03 0.04 -0.05 -0.05 28 1 -0.15 -0.20 -0.01 0.03 0.05 -0.01 -0.02 0.03 -0.05 29 1 -0.03 0.00 0.00 0.01 -0.02 -0.02 0.18 0.04 0.04 30 1 0.12 0.02 -0.02 -0.06 -0.01 0.02 -0.18 0.00 0.05 31 1 -0.01 0.07 0.05 0.01 -0.04 -0.03 0.03 -0.06 -0.04 32 1 0.09 -0.01 0.04 0.01 -0.01 0.02 0.03 -0.03 0.05 33 8 0.06 0.00 0.10 0.00 0.00 -0.01 0.04 0.00 0.05 34 8 0.05 0.02 0.00 0.00 0.01 -0.01 0.03 0.02 0.00 35 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 36 1 -0.04 0.00 0.12 0.00 -0.04 -0.01 0.00 0.00 0.03 37 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.01 -0.03 38 1 -0.19 0.01 0.18 0.08 -0.01 -0.07 0.15 -0.01 -0.15 39 6 -0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.00 40 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 41 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 42 6 0.10 -0.05 0.04 0.03 0.01 -0.01 0.09 -0.03 0.09 43 6 0.00 0.06 -0.01 0.00 0.15 0.03 -0.04 0.01 0.01 44 6 -0.01 -0.08 0.00 -0.09 -0.11 -0.06 0.11 0.02 -0.02 45 6 0.02 0.00 0.03 0.13 0.03 0.00 -0.03 0.28 -0.03 46 6 -0.09 -0.03 -0.01 -0.05 0.00 0.03 -0.03 -0.18 -0.11 47 1 0.15 -0.09 0.04 0.08 -0.09 -0.09 0.14 0.07 0.30 48 1 -0.11 -0.13 -0.04 -0.33 -0.23 -0.15 -0.19 -0.17 -0.07 49 1 0.21 -0.05 -0.02 0.36 0.04 -0.05 -0.02 0.30 -0.03 50 1 -0.09 0.01 0.03 -0.10 0.02 0.07 -0.09 -0.26 -0.15 51 1 -0.05 0.12 0.13 0.04 0.21 0.13 -0.14 0.04 0.11 52 8 -0.02 0.02 -0.02 0.02 -0.03 0.01 0.00 0.02 -0.03 53 8 -0.01 -0.03 0.01 0.04 -0.08 0.06 -0.02 0.01 -0.02 54 8 0.00 0.05 -0.02 0.00 0.06 -0.02 -0.02 -0.03 0.03 55 1 0.01 0.00 0.02 0.03 -0.12 0.13 -0.07 0.24 -0.16 56 8 0.00 0.01 0.00 -0.01 -0.04 0.01 -0.03 -0.13 0.06 57 1 -0.01 0.00 -0.01 0.01 0.10 0.01 0.04 0.02 0.07 58 6 -0.03 0.00 0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 59 8 0.03 -0.05 0.05 0.01 -0.01 0.02 0.01 -0.02 0.02 60 8 -0.01 0.02 -0.03 0.00 0.01 -0.01 -0.02 0.02 -0.01 61 6 -0.03 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.01 62 1 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 63 1 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.02 64 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 65 6 0.02 0.02 0.00 0.09 0.02 0.00 -0.02 0.03 0.00 66 6 -0.01 0.01 0.02 0.10 0.01 -0.01 -0.04 0.01 0.03 67 6 0.00 0.01 0.02 -0.04 -0.08 0.04 0.01 0.04 0.03 68 6 0.00 0.01 0.01 -0.07 0.07 0.12 0.02 -0.01 -0.03 69 6 -0.01 0.00 -0.02 -0.11 -0.02 -0.15 0.03 -0.01 0.04 70 1 -0.01 0.01 0.04 0.00 -0.03 0.13 0.00 0.04 -0.02 71 1 -0.01 0.01 0.03 -0.01 -0.09 -0.02 -0.02 0.05 0.09 72 1 0.00 0.00 0.01 -0.09 0.14 0.18 0.02 -0.03 -0.03 73 1 0.00 0.00 -0.03 -0.16 -0.04 -0.17 0.07 0.00 0.03 74 1 0.01 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.02 75 8 0.00 -0.02 -0.01 -0.02 0.01 0.02 0.01 -0.04 -0.02 76 8 0.00 0.00 0.00 -0.04 0.02 -0.04 0.02 -0.01 0.02 77 1 -0.02 0.01 -0.02 0.19 -0.12 0.22 -0.08 0.05 -0.09 78 8 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.03 79 1 -0.01 0.02 0.01 0.04 -0.06 -0.09 -0.04 0.06 0.06 80 8 0.00 0.00 0.00 0.05 0.02 -0.04 -0.01 -0.01 0.01 81 1 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.01 0.00 0.00 82 6 -0.01 0.00 0.00 -0.02 -0.03 0.01 0.00 0.01 0.00 83 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 84 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 86 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 89 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 91 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1114.3635 1118.1939 1129.1909 Red. masses -- 4.3222 4.3849 4.5344 Frc consts -- 3.1624 3.2303 3.4065 IR Inten -- 199.8329 363.9985 98.2257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.12 0.01 0.00 0.02 -0.06 0.00 -0.07 3 6 -0.02 0.13 -0.01 0.00 0.03 0.00 0.03 -0.05 0.01 4 6 0.03 -0.06 -0.06 0.01 -0.01 -0.01 -0.02 0.03 0.03 5 6 -0.01 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.03 6 1 0.03 0.19 -0.04 0.01 0.04 -0.01 0.03 -0.09 0.02 7 1 -0.14 -0.09 0.03 -0.03 -0.02 0.01 0.06 0.04 -0.01 8 1 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.01 0.02 -0.06 9 1 0.16 -0.05 0.17 0.03 -0.01 0.03 -0.07 0.00 -0.14 10 8 -0.02 -0.03 -0.07 -0.01 0.00 -0.01 0.03 0.02 0.04 11 8 0.01 -0.05 -0.07 0.00 -0.01 -0.01 0.01 0.04 0.04 12 8 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 13 1 -0.06 -0.10 -0.03 -0.01 -0.01 0.00 0.03 0.05 0.02 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.11 0.24 0.16 0.02 0.04 0.03 -0.06 -0.13 -0.09 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 22 1 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 23 6 0.15 0.05 0.11 0.03 0.01 0.03 -0.02 -0.06 0.04 24 6 0.07 -0.05 0.07 -0.01 -0.01 0.01 0.00 0.10 -0.10 25 6 0.00 0.05 0.01 0.01 0.00 -0.01 0.03 -0.09 -0.01 26 6 0.08 -0.02 -0.07 0.02 0.00 -0.01 0.27 0.07 -0.26 27 6 -0.08 0.05 0.10 -0.02 0.00 0.01 -0.01 -0.03 -0.07 28 1 0.08 0.01 0.10 0.02 -0.01 0.03 0.13 -0.13 0.21 29 1 -0.20 -0.07 -0.08 -0.02 -0.03 -0.03 -0.37 -0.17 -0.07 30 1 0.24 0.01 -0.09 0.04 0.01 -0.02 0.31 0.16 -0.32 31 1 -0.04 0.10 0.06 -0.01 0.01 0.00 -0.13 -0.19 0.08 32 1 0.03 0.10 -0.02 -0.04 0.01 -0.01 -0.05 0.15 -0.17 33 8 -0.09 -0.01 -0.13 -0.02 0.00 -0.03 0.02 -0.02 0.06 34 8 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 35 8 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.04 0.03 0.03 36 1 0.02 0.02 -0.05 0.00 0.00 0.00 0.01 -0.04 -0.13 37 8 -0.03 -0.01 0.04 -0.01 0.00 0.01 -0.17 -0.03 0.19 38 1 -0.21 0.01 0.21 -0.03 0.00 0.03 0.04 -0.07 0.04 39 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 40 8 0.00 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.02 41 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 42 6 0.02 0.01 0.02 -0.09 0.06 -0.05 0.00 -0.02 0.00 43 6 -0.04 0.02 0.03 0.03 0.08 0.03 0.00 -0.01 0.01 44 6 0.03 0.03 -0.05 -0.02 -0.04 0.00 0.01 0.02 -0.01 45 6 0.04 0.20 -0.04 0.01 -0.01 -0.01 -0.02 0.01 0.00 46 6 0.04 -0.08 -0.06 0.04 0.03 0.02 0.01 0.00 -0.03 47 1 0.04 0.04 0.10 -0.11 0.05 -0.09 0.01 0.02 0.07 48 1 -0.23 -0.12 -0.11 0.03 -0.02 0.04 0.01 0.02 -0.01 49 1 0.04 0.24 -0.04 -0.12 0.07 0.01 -0.02 -0.02 0.01 50 1 -0.09 -0.15 -0.05 0.03 -0.04 -0.04 0.02 0.00 -0.04 51 1 -0.06 0.02 0.03 0.14 0.09 0.00 -0.01 -0.01 0.00 52 8 0.01 -0.01 -0.01 0.05 -0.06 0.02 0.00 0.01 0.00 53 8 0.02 0.00 0.01 -0.04 -0.04 -0.01 0.00 0.00 0.00 54 8 -0.02 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 55 1 -0.04 0.09 -0.05 0.02 -0.04 0.03 -0.01 0.02 -0.02 56 8 -0.03 -0.11 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.02 0.03 0.05 0.00 0.07 -0.01 0.01 -0.04 0.01 58 6 0.00 0.01 0.01 0.02 -0.01 0.00 0.01 0.01 0.01 59 8 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 62 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 63 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 64 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 65 6 0.01 -0.01 0.00 0.01 0.17 -0.02 0.00 0.00 0.00 66 6 0.03 -0.01 -0.01 -0.08 0.07 0.11 0.00 0.00 0.00 67 6 -0.01 -0.03 -0.01 0.01 0.14 0.22 0.00 0.00 0.00 68 6 0.00 0.02 0.01 -0.04 0.01 0.03 0.00 -0.01 0.00 69 6 -0.01 0.00 -0.03 -0.04 -0.09 0.02 0.00 0.00 0.01 70 1 -0.01 -0.02 0.03 0.01 0.20 0.00 0.00 0.00 -0.01 71 1 0.01 -0.04 -0.04 -0.13 0.19 0.47 0.00 0.01 0.00 72 1 0.00 0.04 0.02 -0.05 -0.03 0.05 -0.01 -0.01 0.00 73 1 -0.03 0.00 -0.01 0.00 -0.09 -0.10 0.00 0.00 0.00 74 1 -0.01 -0.01 0.02 0.15 0.03 -0.16 0.00 0.00 0.00 75 8 -0.01 0.02 0.01 0.05 -0.15 -0.08 0.00 0.00 0.00 76 8 -0.01 0.01 -0.01 0.03 -0.02 0.02 0.00 0.00 0.00 77 1 0.06 -0.04 0.07 -0.17 0.11 -0.18 -0.01 0.00 -0.01 78 8 0.00 0.01 0.02 0.02 -0.11 -0.20 0.00 0.00 0.00 79 1 0.02 -0.04 -0.04 -0.18 0.26 0.25 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 81 1 0.01 -0.01 -0.01 0.01 0.03 0.02 0.00 -0.01 0.00 82 6 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 89 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 90 1 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.02 0.05 -0.02 91 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.05 92 1 0.00 -0.02 0.02 0.00 0.00 0.01 -0.01 -0.01 0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1133.8883 1137.9197 1140.4298 Red. masses -- 2.9160 3.4418 4.7886 Frc consts -- 2.2089 2.6258 3.6694 IR Inten -- 387.2972 123.5197 32.5357 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.15 0.00 0.00 0.01 0.02 -0.01 -0.06 2 6 0.08 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.04 0.09 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 4 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.25 -0.05 0.00 -0.02 0.00 -0.05 0.04 0.00 7 1 -0.04 -0.11 -0.12 0.00 0.01 0.01 0.05 -0.03 -0.08 8 1 0.26 -0.09 0.43 -0.02 0.01 -0.03 0.12 -0.03 0.18 9 1 0.13 -0.06 0.15 -0.01 0.00 -0.01 -0.05 0.03 0.07 10 8 -0.09 0.04 0.07 0.01 0.00 0.00 -0.03 0.02 0.05 11 8 -0.06 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 12 8 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.21 0.13 -0.01 -0.01 -0.01 0.02 0.04 0.02 16 6 0.03 -0.06 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.03 17 8 -0.06 0.16 -0.01 0.00 -0.01 0.00 -0.02 0.06 -0.01 18 8 0.04 -0.04 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 6 0.00 -0.11 0.11 0.00 0.01 -0.01 -0.01 -0.04 0.05 20 1 0.04 0.10 -0.17 0.00 -0.01 0.01 0.01 0.06 -0.08 21 1 -0.01 0.28 -0.17 0.00 -0.02 0.01 0.00 0.13 -0.08 22 1 0.10 -0.43 0.05 -0.01 0.03 0.00 0.05 -0.19 0.02 23 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.10 -0.01 -0.12 24 6 -0.04 0.04 -0.02 -0.01 0.00 0.00 0.14 -0.08 -0.05 25 6 0.03 -0.05 -0.07 0.00 0.00 0.00 -0.14 0.12 0.27 26 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.01 -0.13 27 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 -0.01 0.05 28 1 -0.01 -0.05 0.02 0.00 0.00 0.00 -0.13 0.01 -0.15 29 1 0.06 -0.07 -0.08 0.01 0.00 0.00 -0.22 0.32 0.42 30 1 -0.07 0.04 -0.01 0.00 0.00 0.00 0.14 -0.02 -0.14 31 1 0.02 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.03 0.14 32 1 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.11 -0.03 -0.06 33 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.11 34 8 0.04 0.01 0.00 0.00 0.00 0.00 -0.14 -0.02 0.01 35 8 -0.03 0.01 0.04 0.00 0.00 0.00 0.11 -0.04 -0.15 36 1 -0.03 0.00 0.04 0.00 0.01 0.00 0.11 -0.04 -0.15 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 -0.01 -0.04 39 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 42 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 43 6 0.00 0.01 -0.01 0.02 -0.01 -0.03 -0.01 -0.03 0.02 44 6 0.01 -0.01 0.01 0.02 -0.02 0.05 -0.01 0.05 -0.03 45 6 -0.01 -0.01 0.01 -0.04 0.00 -0.01 0.04 0.03 -0.01 46 6 -0.02 -0.01 0.00 0.02 0.00 0.00 0.07 0.04 -0.02 47 1 0.01 0.00 0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.02 48 1 0.02 0.00 0.02 0.03 -0.03 0.07 -0.06 0.04 -0.08 49 1 0.00 -0.02 0.00 -0.04 0.03 -0.01 0.02 0.00 -0.01 50 1 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.06 0.07 0.02 51 1 0.00 0.01 0.01 0.07 0.02 -0.01 -0.01 -0.05 -0.03 52 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.04 0.02 0.01 54 8 0.00 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.01 55 1 0.00 0.01 -0.01 -0.01 0.07 -0.04 -0.01 -0.04 0.03 56 8 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 57 1 -0.01 0.00 -0.01 0.01 0.02 0.00 0.01 -0.03 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.01 0.00 0.00 63 1 0.00 0.00 0.00 -0.04 0.04 -0.05 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.03 -0.07 0.03 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.03 0.11 0.05 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.10 0.01 0.05 0.03 -0.01 0.00 67 6 0.00 -0.01 -0.01 -0.05 -0.15 0.05 -0.02 0.00 0.04 68 6 0.01 0.01 -0.01 0.17 0.20 -0.13 0.00 0.01 0.00 69 6 0.01 0.00 0.00 0.03 -0.11 -0.04 -0.02 -0.02 -0.02 70 1 -0.01 0.00 0.01 -0.12 0.20 0.25 0.00 0.03 0.02 71 1 0.00 -0.02 -0.02 -0.08 -0.24 0.07 -0.04 0.02 0.08 72 1 0.01 0.02 -0.01 0.27 0.49 -0.16 0.01 0.03 -0.01 73 1 0.01 0.00 0.02 0.00 -0.08 0.26 -0.05 -0.02 -0.01 74 1 -0.02 0.00 0.01 -0.04 -0.02 0.03 0.06 -0.01 -0.02 75 8 0.00 0.00 0.00 0.02 -0.06 -0.02 0.00 0.01 0.00 76 8 0.00 0.00 0.00 -0.04 0.02 -0.05 -0.01 0.01 -0.01 77 1 0.01 -0.01 0.01 0.20 -0.12 0.22 0.02 -0.01 0.03 78 8 0.00 0.01 0.01 0.01 0.02 0.01 0.00 -0.01 -0.03 79 1 0.01 -0.01 -0.01 0.00 0.04 0.03 -0.02 0.03 0.02 80 8 -0.01 0.00 0.00 -0.14 -0.07 0.08 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.05 0.10 -0.16 0.02 0.00 -0.02 82 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 -0.01 88 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 91 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 92 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1147.6003 1158.1084 1171.1598 Red. masses -- 4.3196 4.2499 1.2711 Frc consts -- 3.3517 3.3583 1.0272 IR Inten -- 23.6789 27.4263 2.7620 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 0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 24 6 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.02 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 26 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 27 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.04 -0.08 -0.09 0.00 -0.01 -0.01 0.01 0.00 0.00 30 1 -0.06 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 0.00 31 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.02 0.02 0.02 0.02 0.00 0.00 0.01 0.00 33 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.02 0.04 -0.01 -0.03 0.01 0.00 0.00 0.01 37 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 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 0.07 -0.07 0.05 0.03 -0.03 0.01 0.01 0.00 -0.01 43 6 -0.05 -0.18 0.06 0.05 0.02 0.12 0.00 0.01 0.00 44 6 -0.02 0.20 -0.11 -0.05 0.20 -0.17 0.00 0.00 0.00 45 6 0.06 -0.05 0.03 0.11 -0.03 0.02 0.00 0.00 0.00 46 6 -0.06 0.00 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 47 1 0.08 -0.02 0.12 0.00 0.02 0.04 0.01 -0.01 -0.01 48 1 0.01 0.30 -0.28 0.01 0.30 -0.32 0.00 0.00 0.00 49 1 0.12 -0.22 0.02 0.01 -0.15 0.04 0.00 0.00 0.00 50 1 -0.05 0.10 0.10 -0.08 0.03 0.04 0.00 0.00 0.00 51 1 -0.14 -0.19 0.08 0.09 0.07 0.19 0.01 0.01 0.00 52 8 -0.06 0.07 -0.04 0.00 0.01 -0.03 0.00 0.00 0.00 53 8 0.13 0.10 0.01 -0.03 -0.02 -0.02 -0.01 0.00 0.00 54 8 -0.01 -0.12 0.04 -0.02 -0.13 0.06 0.00 0.00 0.00 55 1 -0.01 -0.13 0.08 -0.01 -0.20 0.15 0.00 -0.01 0.00 56 8 -0.01 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 57 1 -0.04 -0.14 0.00 -0.05 -0.07 -0.01 0.00 0.00 0.00 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 59 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.03 0.05 0.01 60 8 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 61 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.08 -0.10 -0.04 62 1 -0.02 -0.01 -0.02 0.01 0.01 0.00 0.20 0.13 0.18 63 1 -0.02 0.01 -0.01 0.02 -0.02 0.03 0.41 -0.28 0.37 64 1 0.01 -0.03 0.02 -0.01 0.03 -0.01 -0.21 0.56 -0.38 65 6 -0.01 -0.02 0.01 0.00 0.15 -0.04 0.00 0.00 0.01 66 6 0.13 -0.07 0.00 -0.14 0.12 0.04 0.01 -0.01 0.00 67 6 -0.07 0.04 0.17 0.08 -0.08 -0.14 -0.01 0.00 0.01 68 6 -0.01 0.01 0.00 0.01 0.05 0.01 0.02 0.01 -0.01 69 6 -0.04 -0.04 -0.04 -0.05 -0.04 0.01 0.01 0.00 0.00 70 1 0.00 0.04 0.01 0.00 0.15 -0.03 -0.01 0.01 0.03 71 1 -0.15 0.13 0.34 0.14 -0.16 -0.27 -0.02 -0.03 0.02 72 1 0.02 0.03 -0.03 -0.05 0.18 0.13 0.02 0.00 -0.01 73 1 -0.14 -0.06 -0.05 -0.10 -0.05 -0.01 0.00 0.00 0.03 74 1 0.30 -0.06 -0.05 -0.39 0.07 -0.02 0.04 -0.01 0.00 75 8 -0.01 0.06 0.02 0.03 -0.15 -0.03 0.00 0.01 0.00 76 8 -0.06 0.03 -0.05 0.07 -0.04 0.04 -0.01 0.00 0.00 77 1 0.04 -0.03 0.07 0.03 0.00 0.00 -0.01 0.01 -0.01 78 8 0.01 -0.05 -0.11 0.00 0.04 0.09 0.00 0.00 0.00 79 1 -0.08 0.10 0.07 0.05 -0.04 -0.01 0.00 0.00 0.00 80 8 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 81 1 0.06 0.00 -0.07 -0.06 -0.05 0.06 -0.02 -0.01 0.01 82 6 -0.01 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 83 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 0.00 0.02 0.04 0.00 0.00 0.00 87 1 0.00 -0.01 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 88 1 -0.01 0.01 0.01 0.01 -0.01 -0.04 0.00 0.00 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1174.3949 1178.6640 1179.9740 Red. masses -- 4.9550 1.3298 1.2754 Frc consts -- 4.0264 1.0884 1.0463 IR Inten -- 285.7894 25.5604 0.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 0.04 -0.06 0.01 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.01 0.03 0.03 0.00 0.00 0.00 8 1 0.01 0.00 0.01 -0.07 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.03 -0.01 -0.01 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 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.05 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.05 0.02 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 -0.12 -0.04 0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.01 -0.06 0.73 -0.17 0.00 -0.02 0.00 21 1 0.01 0.01 -0.01 0.33 -0.20 -0.02 -0.01 0.01 0.00 22 1 0.01 -0.02 0.00 0.30 -0.32 0.16 -0.01 0.01 -0.01 23 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 28 1 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.01 -0.01 29 1 -0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 30 1 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 31 1 0.01 0.01 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 32 1 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 33 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 0.02 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 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 -0.02 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 0.06 0.02 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.12 -0.21 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.05 -0.09 0.13 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.06 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.07 -0.18 0.14 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.17 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.10 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.23 -0.28 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 52 8 -0.06 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.25 0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.01 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.19 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.08 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.04 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.12 -0.05 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 0.00 0.00 0.00 67 6 0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.06 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.17 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.03 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.12 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.08 0.12 0.12 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.19 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.28 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.02 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.04 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.04 -0.02 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.03 0.02 90 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.29 0.04 -0.02 91 1 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 0.59 -0.34 92 1 0.00 0.01 0.00 0.01 -0.02 0.01 0.30 -0.51 0.29 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1182.9462 1188.8307 1189.4025 Red. masses -- 1.2885 1.7820 3.8302 Frc consts -- 1.0624 1.4839 3.1925 IR Inten -- 2.6781 120.8097 111.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.07 0.00 0.01 0.05 2 6 0.00 0.00 0.00 -0.09 0.00 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 -0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.06 -0.09 0.02 0.08 -0.07 0.01 7 1 0.00 0.00 0.00 0.06 0.04 0.00 -0.04 0.02 0.07 8 1 0.00 0.00 0.00 -0.08 0.05 -0.16 -0.09 0.03 -0.15 9 1 0.00 0.00 0.00 -0.13 0.02 -0.10 -0.04 0.01 -0.04 10 8 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.07 -0.02 -0.04 0.02 -0.02 -0.01 12 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 -0.02 -0.05 -0.03 -0.02 -0.05 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 -0.10 -0.06 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 -0.04 -0.09 0.00 -0.02 -0.04 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.02 0.04 0.11 0.01 0.02 0.05 20 1 0.00 0.00 0.00 0.05 -0.26 -0.23 0.02 -0.10 -0.10 21 1 0.00 0.00 0.00 -0.19 0.63 -0.25 -0.08 0.27 -0.11 22 1 0.00 0.00 0.00 -0.03 -0.43 -0.08 -0.01 -0.18 -0.03 23 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 0.01 -0.03 24 6 0.00 0.00 0.00 -0.06 -0.03 0.01 0.27 0.15 -0.01 25 6 0.00 0.00 0.00 0.00 0.02 0.01 0.02 -0.08 -0.10 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.08 27 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.05 -0.03 28 1 0.00 0.00 0.00 0.02 -0.01 0.05 -0.03 0.11 -0.13 29 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.16 -0.25 -0.22 30 1 0.00 0.00 0.00 0.08 -0.01 0.00 -0.36 0.06 0.03 31 1 0.00 0.00 0.00 -0.04 0.06 0.04 -0.08 -0.01 0.05 32 1 0.00 0.00 0.00 -0.04 -0.06 0.02 0.21 0.33 -0.11 33 8 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.07 0.09 34 8 0.00 0.00 0.00 0.05 0.01 0.00 -0.22 -0.05 0.02 35 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 0.06 36 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.08 0.15 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 38 1 0.00 0.00 0.00 -0.04 0.01 0.04 -0.04 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 43 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 46 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.09 0.05 -0.05 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 48 1 0.01 0.01 0.00 0.01 0.02 -0.01 -0.07 -0.07 0.02 49 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 50 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.02 51 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.06 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 53 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 -0.09 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 62 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.06 0.06 -0.06 63 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 0.03 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.06 65 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 69 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 70 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 72 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 74 1 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 75 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.07 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.02 0.36 0.56 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.15 0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 88 1 0.14 -0.09 -0.64 0.00 0.00 0.00 0.00 0.00 0.01 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.00 91 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.01 92 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1198.4239 1203.6786 1210.1342 Red. masses -- 2.1746 1.3331 1.4819 Frc consts -- 1.8402 1.1380 1.2786 IR Inten -- 85.2539 5.5924 36.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.29 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.33 0.02 0.32 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.26 0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.41 -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.14 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.19 0.12 0.00 0.00 0.00 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.18 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 -0.04 0.05 0.05 0.00 0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.10 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 33 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 37 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.03 -0.05 -0.08 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 49 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 50 1 0.01 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 -0.01 52 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.04 0.00 0.06 0.00 0.00 0.00 59 8 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.09 -0.04 -0.09 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.35 0.51 -0.41 0.01 -0.02 0.01 63 1 0.00 0.00 0.00 -0.04 -0.29 0.42 -0.01 0.01 -0.02 64 1 0.00 0.00 0.00 -0.04 -0.04 0.38 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 0.21 0.31 71 1 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.05 -0.16 0.02 72 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.09 0.08 73 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.14 74 1 0.00 0.00 0.00 0.03 0.00 0.00 0.20 0.02 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 77 1 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.14 0.07 -0.15 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 81 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.06 -0.04 0.08 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.07 -0.07 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.07 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.04 -0.06 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.11 -0.17 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.22 0.58 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.27 -0.12 89 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1214.1338 1216.5569 1237.6414 Red. masses -- 1.4672 1.1920 1.3145 Frc consts -- 1.2743 1.0395 1.1863 IR Inten -- 3.4026 44.2317 16.8763 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 -0.05 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.14 -0.37 0.08 7 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.38 -0.08 0.25 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.05 9 1 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.03 0.05 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.19 0.45 0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 0.01 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 28 1 -0.04 0.16 -0.19 0.00 0.00 0.00 0.03 0.05 -0.02 29 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.01 30 1 0.01 0.03 -0.03 0.00 0.00 0.00 0.04 0.25 -0.18 31 1 0.02 0.02 -0.02 0.00 0.00 0.00 0.03 0.02 -0.06 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 33 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 38 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.27 0.03 0.25 39 6 0.02 -0.04 0.07 0.00 0.00 0.00 0.01 0.00 0.00 40 8 -0.01 0.07 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 41 8 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 68 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.02 0.03 0.04 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.15 -0.42 0.08 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.16 -0.12 0.14 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.06 -0.01 0.11 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.44 0.04 -0.08 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.34 0.18 -0.37 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.16 -0.10 0.19 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.05 -0.02 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.13 0.06 0.08 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.03 -0.10 -0.25 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.09 0.13 0.07 0.00 0.00 0.00 89 6 0.00 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 90 1 -0.16 0.60 -0.36 0.00 0.00 0.00 0.01 -0.02 0.01 91 1 0.16 -0.05 0.39 0.00 0.00 0.00 -0.01 0.00 -0.02 92 1 -0.04 -0.13 0.42 0.00 0.00 0.00 0.00 0.00 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1240.7919 1241.6907 1252.6682 Red. masses -- 1.4347 1.1716 1.2860 Frc consts -- 1.3014 1.0643 1.1890 IR Inten -- 100.2516 52.0367 10.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 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 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 -0.01 0.04 -0.17 0.04 0.03 0.04 -0.02 7 1 0.03 0.01 -0.02 -0.19 -0.04 0.11 0.05 0.02 -0.02 8 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.02 9 1 0.00 0.00 0.01 -0.02 0.01 -0.04 0.00 0.00 0.03 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 0.01 -0.01 -0.03 0.00 0.01 0.02 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.02 0.04 0.01 -0.02 -0.03 -0.01 14 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 15 1 -0.01 -0.03 -0.02 0.09 0.22 0.14 -0.03 -0.06 -0.04 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.03 0.02 0.01 0.01 0.01 0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 0.03 25 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 -0.01 26 6 0.00 0.00 0.00 0.02 -0.02 -0.03 0.03 -0.01 -0.01 27 6 0.00 -0.01 0.00 0.01 0.05 0.02 0.02 0.03 -0.07 28 1 0.00 0.03 -0.03 -0.02 -0.18 0.18 0.04 -0.14 0.20 29 1 -0.03 -0.01 0.00 0.09 0.00 -0.01 0.48 0.21 0.14 30 1 0.01 0.05 -0.04 -0.08 -0.41 0.30 -0.12 0.24 -0.21 31 1 0.03 0.01 -0.04 -0.20 -0.05 0.26 -0.12 -0.34 0.11 32 1 -0.01 0.00 0.00 0.02 0.02 0.01 0.08 -0.04 0.09 33 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 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 -0.01 -0.01 36 1 0.01 -0.01 -0.02 -0.02 0.01 0.04 -0.07 0.07 0.19 37 8 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 -0.01 0.01 38 1 -0.06 0.01 0.06 0.43 -0.05 -0.41 -0.07 0.00 0.06 39 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.01 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 43 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 47 1 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.05 -0.05 0.02 48 1 -0.08 -0.05 -0.02 -0.01 0.00 0.00 0.18 0.11 0.04 49 1 0.05 -0.07 -0.01 0.00 -0.01 0.00 -0.12 0.24 0.04 50 1 0.02 0.05 0.04 -0.01 0.00 0.01 -0.07 -0.16 -0.14 51 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 52 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 55 1 -0.01 0.06 -0.03 0.00 0.00 0.00 0.02 -0.12 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 57 1 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.04 0.23 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 67 6 0.01 -0.07 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.02 68 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 69 6 -0.05 0.03 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 70 1 0.15 -0.26 -0.31 0.02 -0.03 -0.03 -0.01 -0.01 0.01 71 1 -0.16 0.01 0.27 -0.02 0.00 0.03 -0.03 0.04 0.06 72 1 0.08 0.40 0.03 0.01 0.05 0.01 0.02 0.10 0.02 73 1 0.08 0.01 -0.31 0.01 0.00 -0.04 -0.03 0.00 -0.05 74 1 0.19 0.04 0.03 0.02 0.01 0.00 0.02 0.01 0.01 75 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.16 0.09 -0.17 -0.02 0.01 -0.02 -0.02 0.01 -0.02 78 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.12 0.21 0.31 -0.01 0.03 0.04 -0.03 0.05 0.08 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.03 0.04 -0.05 0.00 0.00 -0.01 0.02 0.01 -0.02 82 6 -0.05 0.05 0.04 0.00 0.01 0.00 0.01 -0.01 -0.01 83 8 0.07 -0.05 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.13 -0.08 -0.09 0.01 -0.01 -0.01 -0.01 0.01 0.01 87 1 -0.03 0.07 0.16 0.00 0.01 0.02 0.00 -0.01 -0.01 88 1 0.11 -0.12 -0.08 0.01 -0.01 -0.01 -0.01 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 90 1 0.00 -0.01 0.01 -0.01 0.05 -0.03 0.00 0.02 -0.02 91 1 0.00 0.00 -0.01 0.02 -0.01 0.05 0.01 0.00 0.03 92 1 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 -0.01 0.04 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1254.6025 1257.5374 1267.9184 Red. masses -- 1.2696 1.9127 1.3549 Frc consts -- 1.1775 1.7821 1.2833 IR Inten -- 11.3118 128.4282 138.6450 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 0.02 -0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 6 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.62 0.07 -0.13 7 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.32 0.20 0.17 8 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 0.01 -0.07 9 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.10 -0.07 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 13 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.19 -0.40 -0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 15 1 0.02 0.04 0.02 0.00 0.00 0.00 -0.08 -0.18 -0.11 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 21 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.10 0.04 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.23 0.01 23 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.04 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 26 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.01 28 1 -0.02 0.10 -0.14 0.00 0.00 0.00 -0.02 -0.02 0.01 29 1 -0.26 -0.14 -0.10 0.00 -0.01 -0.01 -0.06 -0.02 -0.02 30 1 0.09 -0.14 0.12 0.01 -0.01 0.00 0.00 -0.05 0.04 31 1 0.09 0.22 -0.08 0.00 0.01 0.00 -0.01 0.03 0.02 32 1 -0.04 0.06 -0.07 0.00 0.02 -0.01 -0.01 0.01 -0.01 33 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.00 -0.08 0.00 0.02 0.01 0.01 -0.01 -0.02 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.05 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 39 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 43 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 -0.04 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 45 6 0.02 -0.01 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 46 6 -0.02 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 47 1 0.10 -0.03 0.14 0.04 -0.01 0.06 0.00 0.00 0.01 48 1 0.29 0.17 0.08 0.15 0.10 0.03 0.01 0.00 0.00 49 1 -0.17 0.39 0.05 -0.09 0.21 0.03 0.00 0.01 0.00 50 1 -0.03 -0.24 -0.25 -0.03 -0.13 -0.13 0.00 0.00 0.00 51 1 -0.01 -0.02 0.00 0.04 0.02 0.02 0.00 0.00 0.00 52 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 53 8 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 54 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.04 -0.19 0.11 0.01 -0.08 0.06 0.00 0.00 0.00 56 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 57 1 0.11 0.36 -0.01 0.05 0.20 -0.01 0.00 0.01 0.00 58 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 60 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 65 6 0.01 0.00 -0.01 -0.01 0.01 0.05 0.00 0.00 0.00 66 6 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 67 6 0.00 -0.02 -0.02 0.01 0.06 0.05 0.00 0.00 0.00 68 6 0.00 -0.02 0.00 0.01 0.09 0.01 0.00 0.00 0.00 69 6 -0.02 0.02 0.01 0.01 -0.04 -0.04 0.00 0.00 0.00 70 1 -0.02 0.00 0.04 0.14 -0.17 -0.29 0.00 0.00 0.00 71 1 -0.04 0.08 0.09 0.07 -0.28 -0.21 0.00 0.00 0.00 72 1 0.03 0.15 0.02 -0.05 -0.39 -0.09 0.00 0.00 0.00 73 1 -0.05 0.00 -0.05 0.09 -0.03 -0.01 0.00 0.00 0.00 74 1 0.03 0.01 0.01 -0.06 -0.04 -0.02 0.00 0.00 0.00 75 8 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.01 -0.02 0.03 -0.02 0.02 0.00 0.00 0.00 78 8 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 79 1 -0.05 0.08 0.12 0.12 -0.22 -0.31 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 81 1 0.03 0.01 -0.03 -0.10 -0.08 0.11 0.00 0.00 0.00 82 6 0.02 -0.02 -0.02 -0.10 0.09 0.08 0.00 0.00 0.00 83 8 -0.02 0.01 0.01 0.10 -0.08 -0.04 0.00 0.00 0.00 84 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 85 6 0.01 -0.01 -0.01 -0.05 0.04 0.03 0.00 0.00 0.00 86 1 -0.03 0.02 0.02 0.15 -0.11 -0.11 0.00 0.00 0.00 87 1 0.01 -0.01 -0.02 -0.03 0.06 0.11 0.00 0.00 0.00 88 1 -0.02 0.03 0.02 0.13 -0.14 -0.10 0.00 0.00 0.00 89 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1276.0319 1296.3393 1302.1606 Red. masses -- 1.7339 1.3201 2.3577 Frc consts -- 1.6634 1.3070 2.3554 IR Inten -- 168.9051 56.4035 268.6067 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 -0.01 -0.01 -0.10 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 6 1 -0.04 0.01 0.00 -0.01 0.00 0.00 0.47 0.12 -0.14 7 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.16 0.08 0.11 8 1 -0.02 0.01 -0.04 0.00 0.00 -0.01 0.16 -0.05 0.29 9 1 -0.08 0.05 0.06 -0.01 0.01 0.01 0.04 -0.02 0.12 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.01 13 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.14 -0.28 -0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 15 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.05 0.12 0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.09 0.21 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.10 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.08 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 -0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.12 -0.43 -0.02 23 6 -0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 25 6 0.06 0.03 0.01 0.01 0.01 0.00 0.01 0.00 0.00 26 6 -0.06 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 27 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 -0.02 28 1 0.18 -0.33 0.49 0.02 -0.01 0.03 -0.04 -0.01 -0.01 29 1 -0.45 -0.14 -0.11 0.01 -0.06 -0.04 -0.14 0.05 0.04 30 1 -0.11 0.02 0.02 0.03 0.00 0.00 -0.12 -0.01 0.02 31 1 -0.09 -0.13 0.13 0.00 0.02 0.01 -0.06 -0.12 0.07 32 1 -0.07 0.01 -0.06 -0.03 0.04 -0.05 -0.03 0.01 -0.03 33 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.09 -0.07 -0.25 -0.01 0.03 0.03 0.03 -0.03 -0.09 37 8 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 -0.22 0.03 0.21 -0.02 0.00 0.01 -0.02 0.00 0.03 39 6 -0.04 0.05 -0.14 0.00 0.01 -0.01 0.00 -0.01 0.02 40 8 0.02 -0.01 0.12 0.00 0.00 0.01 0.00 0.00 -0.02 41 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.00 -0.01 -0.01 0.00 0.02 0.05 0.00 0.00 0.01 43 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.05 0.06 -0.01 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 -0.05 -0.08 0.03 0.00 0.00 0.00 46 6 0.01 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 47 1 0.01 0.04 0.07 0.03 -0.24 -0.32 0.00 -0.03 -0.04 48 1 0.03 0.01 0.02 -0.39 -0.18 -0.17 0.01 0.01 -0.01 49 1 -0.01 0.02 0.00 0.12 0.15 -0.01 0.01 0.02 0.00 50 1 -0.01 0.00 0.01 0.23 -0.07 -0.24 0.02 -0.01 -0.02 51 1 0.02 0.00 -0.01 -0.15 0.00 0.08 0.00 0.01 0.01 52 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 55 1 0.00 -0.02 0.01 -0.05 0.29 -0.18 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 57 1 0.02 -0.02 0.01 0.11 0.50 -0.04 0.01 0.01 0.00 58 6 0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.00 0.00 73 1 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 90 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.04 -0.04 0.16 0.00 0.00 0.01 0.00 0.01 -0.02 92 1 0.03 -0.07 0.18 0.00 -0.01 0.01 -0.01 0.01 -0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1303.8366 1306.2833 1307.6319 Red. masses -- 1.3926 1.4133 1.4366 Frc consts -- 1.3948 1.4209 1.4473 IR Inten -- 85.4062 79.9427 25.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.00 -0.01 0.05 0.00 -0.01 -0.06 0.00 0.01 7 1 0.03 0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.02 8 1 0.02 -0.01 0.04 0.02 -0.01 0.03 -0.02 0.01 -0.04 9 1 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 17 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 21 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 22 1 0.01 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 23 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.03 24 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 25 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 26 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 27 6 -0.01 -0.02 0.02 -0.02 -0.03 0.03 0.03 0.04 -0.05 28 1 0.08 0.00 0.04 0.12 0.00 0.07 -0.16 0.00 -0.09 29 1 0.23 -0.10 -0.08 0.27 -0.15 -0.12 -0.33 0.20 0.16 30 1 0.19 0.00 -0.03 0.25 0.00 -0.04 -0.30 -0.01 0.05 31 1 0.08 0.11 -0.09 0.11 0.18 -0.12 -0.14 -0.25 0.16 32 1 0.05 -0.03 0.05 0.05 -0.01 0.03 -0.04 -0.01 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 35 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 36 1 -0.05 0.05 0.14 -0.06 0.05 0.17 0.07 -0.06 -0.20 37 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 38 1 0.03 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.04 39 6 0.00 0.01 -0.03 -0.01 0.02 -0.05 0.01 -0.03 0.07 40 8 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 0.01 -0.05 41 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 -0.01 -0.05 -0.10 0.00 -0.01 -0.02 -0.01 -0.04 -0.07 43 6 0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 44 6 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 0.02 -0.01 45 6 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.05 0.01 46 6 0.00 0.01 0.05 0.00 0.00 0.01 -0.01 0.01 0.04 47 1 0.05 0.32 0.56 0.02 0.05 0.09 0.06 0.21 0.39 48 1 -0.24 -0.21 0.05 -0.03 0.00 -0.02 -0.18 -0.13 0.00 49 1 -0.05 0.04 0.02 0.02 -0.01 0.00 0.00 0.12 0.01 50 1 -0.11 0.04 0.13 -0.01 0.02 0.03 -0.02 0.02 0.06 51 1 -0.03 -0.06 -0.11 0.08 0.07 0.08 0.03 0.01 0.00 52 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 53 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.02 0.14 -0.09 -0.01 0.03 -0.02 -0.02 0.13 -0.08 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.01 0.13 -0.02 -0.01 0.03 -0.01 0.05 0.18 -0.01 58 6 0.03 0.02 -0.02 0.00 0.01 0.01 0.02 0.01 0.00 59 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 60 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 63 1 -0.01 -0.02 0.03 0.02 0.00 0.00 0.01 -0.01 0.01 64 1 -0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 66 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 67 6 -0.01 0.01 0.00 0.02 -0.01 0.02 0.01 0.00 0.01 68 6 0.04 -0.03 -0.02 -0.06 0.07 0.03 -0.02 0.03 0.01 69 6 0.02 0.02 -0.01 -0.04 -0.04 0.04 -0.02 -0.02 0.03 70 1 -0.02 0.02 0.04 0.06 0.00 -0.06 0.03 0.01 -0.03 71 1 -0.01 0.07 0.02 0.03 -0.16 -0.06 0.01 -0.09 -0.03 72 1 -0.11 0.05 0.22 0.20 -0.08 -0.40 0.09 -0.03 -0.17 73 1 -0.20 0.01 0.11 0.45 -0.01 -0.27 0.22 -0.01 -0.17 74 1 -0.04 -0.02 -0.02 0.08 0.05 0.05 0.03 0.02 0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 77 1 0.05 -0.02 0.05 -0.09 0.04 -0.10 -0.04 0.02 -0.04 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.02 0.03 0.04 -0.06 -0.09 0.02 -0.04 -0.06 80 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 81 1 -0.09 -0.06 0.10 0.14 0.10 -0.17 0.05 0.03 -0.06 82 6 -0.02 0.01 0.01 0.04 -0.03 -0.04 0.02 -0.02 -0.02 83 8 0.01 -0.01 -0.01 -0.03 0.02 0.02 -0.02 0.01 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 85 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 86 1 0.01 -0.01 -0.01 -0.03 0.03 0.03 -0.02 0.02 0.02 87 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 88 1 0.01 -0.01 -0.01 -0.03 0.03 0.03 -0.02 0.02 0.02 89 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 90 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 91 1 0.00 -0.01 0.03 0.01 -0.01 0.05 -0.01 0.02 -0.06 92 1 0.01 -0.01 0.03 0.01 -0.02 0.05 -0.02 0.03 -0.07 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1314.6574 1328.7122 1329.1110 Red. masses -- 1.5010 1.2815 1.3014 Frc consts -- 1.5285 1.3330 1.3546 IR Inten -- 29.4261 10.8097 36.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.04 0.00 -0.03 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.05 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 6 1 0.00 0.00 0.00 0.01 0.13 -0.04 0.03 0.20 -0.07 7 1 0.00 0.00 0.00 -0.13 -0.06 -0.06 -0.21 -0.11 -0.10 8 1 0.00 0.00 0.00 -0.08 0.02 -0.12 -0.13 0.04 -0.19 9 1 0.00 0.00 0.00 -0.16 0.11 0.21 -0.25 0.17 0.35 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.05 -0.10 -0.03 -0.07 -0.16 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.03 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 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.02 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 26 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 -0.01 27 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.06 0.01 -0.03 28 1 -0.01 0.00 0.00 0.06 0.06 -0.01 0.07 0.08 -0.01 29 1 0.00 0.00 0.00 0.08 -0.11 -0.09 0.09 -0.15 -0.12 30 1 0.00 0.00 0.00 0.15 -0.01 -0.01 0.21 -0.01 -0.02 31 1 -0.01 -0.01 0.01 -0.14 0.07 0.18 -0.22 0.13 0.28 32 1 0.00 0.00 0.00 0.04 0.04 0.01 -0.10 0.04 -0.09 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 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 0.00 36 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.02 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 0.00 0.03 -0.05 0.00 0.05 39 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 0.03 40 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 -0.02 -0.01 0.02 -0.03 0.01 -0.02 0.01 43 6 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 44 6 0.00 0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 45 6 0.00 -0.01 0.01 -0.08 0.00 0.05 0.05 0.01 -0.03 46 6 0.00 0.00 0.01 -0.01 -0.05 -0.04 0.00 0.03 0.03 47 1 0.05 0.01 0.07 -0.03 0.12 0.09 0.02 -0.06 -0.04 48 1 -0.02 0.00 -0.01 0.20 0.27 -0.31 -0.11 -0.17 0.21 49 1 0.03 0.04 0.00 0.34 0.23 -0.05 -0.22 -0.17 0.03 50 1 0.01 0.01 0.00 0.21 0.34 0.22 -0.10 -0.21 -0.15 51 1 0.08 0.08 0.10 0.02 0.07 0.07 -0.01 -0.05 -0.06 52 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 53 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 55 1 -0.01 0.05 -0.02 0.03 -0.15 0.09 -0.01 0.08 -0.05 56 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 57 1 0.01 0.06 0.00 0.04 0.16 -0.01 -0.04 -0.13 0.00 58 6 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.08 -0.03 0.08 0.01 -0.01 -0.01 -0.01 0.01 0.01 69 6 0.06 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.05 -0.03 0.04 -0.01 -0.03 0.01 0.01 0.02 -0.01 71 1 0.13 0.32 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.15 -0.03 -0.25 -0.04 0.01 0.07 0.02 -0.01 -0.04 73 1 -0.05 0.04 0.62 0.03 0.01 0.03 -0.02 -0.01 -0.02 74 1 0.15 0.04 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.14 0.07 -0.15 0.01 -0.01 0.01 -0.01 0.00 -0.01 78 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.28 0.18 -0.31 -0.03 -0.01 0.03 0.02 0.01 -0.02 82 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 90 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.03 92 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1337.6545 1338.6680 1341.0856 Red. masses -- 1.3526 1.4229 1.3219 Frc consts -- 1.4260 1.5023 1.4008 IR Inten -- 12.6370 65.3241 13.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 -0.04 -0.04 0.04 -0.02 -0.02 2 6 0.00 0.00 0.00 -0.04 0.02 -0.05 -0.05 0.02 -0.02 3 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.07 0.01 4 6 0.00 0.00 0.00 0.01 0.02 0.05 0.01 -0.01 0.02 5 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.13 -0.03 0.01 0.08 -0.30 0.11 7 1 -0.01 -0.01 -0.01 -0.19 -0.23 -0.39 0.11 -0.05 -0.19 8 1 -0.01 0.00 -0.01 -0.25 0.09 -0.37 -0.09 0.03 -0.13 9 1 0.00 0.00 0.01 0.17 -0.09 0.41 0.39 -0.24 0.09 10 8 0.00 0.00 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 13 1 0.00 0.00 0.00 0.03 0.06 0.02 0.14 0.28 0.10 14 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.03 -0.06 -0.05 16 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 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 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 23 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 25 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.02 0.04 0.02 26 6 0.00 0.00 0.00 0.06 -0.01 0.02 -0.07 0.02 -0.03 27 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.03 0.02 -0.01 28 1 0.00 0.00 0.00 0.06 0.02 0.01 -0.23 -0.09 -0.05 29 1 -0.01 0.01 0.01 -0.11 0.23 0.19 0.14 -0.28 -0.23 30 1 -0.01 0.00 0.00 -0.20 0.03 0.00 0.19 -0.09 0.04 31 1 0.01 0.01 -0.01 0.15 0.16 -0.20 -0.06 -0.33 0.10 32 1 0.00 0.00 0.00 0.08 -0.10 0.12 -0.08 0.14 -0.14 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 36 1 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.02 0.04 37 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 38 1 0.00 0.00 0.00 0.08 -0.01 -0.07 -0.09 0.01 0.09 39 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 -0.02 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 46 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 47 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 48 1 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 49 1 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 50 1 0.00 0.02 0.01 -0.05 0.00 0.02 0.07 0.01 -0.02 51 1 -0.08 -0.08 -0.10 -0.01 0.00 0.01 0.02 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 -0.05 0.13 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.04 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.37 0.08 -0.41 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.02 0.40 0.09 0.00 -0.02 -0.01 0.00 0.00 0.01 73 1 -0.17 -0.02 -0.20 0.00 0.00 0.01 0.00 0.00 0.00 74 1 0.29 -0.01 -0.37 -0.01 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.14 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 78 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.10 -0.19 -0.25 0.00 0.01 0.01 0.00 0.00 0.00 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 90 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 91 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.02 92 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 0.01 -0.03 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1347.4891 1348.0102 1354.6366 Red. masses -- 1.3048 1.3510 2.9063 Frc consts -- 1.3958 1.4464 3.1422 IR Inten -- 27.0040 26.4675 258.5078 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 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.02 0.05 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.20 0.07 0.01 -0.05 0.02 -0.01 -0.02 0.01 7 1 0.19 0.10 0.07 0.05 0.03 0.02 0.04 0.03 0.04 8 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 -0.11 0.02 0.06 -0.03 0.01 -0.05 0.02 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.19 0.07 0.03 0.05 0.02 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 -0.09 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.05 0.04 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 28 1 0.67 0.30 0.16 0.20 0.09 0.05 -0.05 -0.03 -0.01 29 1 -0.06 0.02 0.02 -0.01 0.02 0.02 0.00 0.03 0.03 30 1 -0.09 0.00 0.02 -0.02 0.00 0.00 0.04 0.01 -0.01 31 1 -0.13 0.23 0.18 -0.04 0.07 0.06 -0.01 0.03 0.00 32 1 0.00 -0.12 0.06 -0.02 -0.05 0.01 -0.08 -0.04 -0.03 33 8 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 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 0.02 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 40 8 -0.01 0.00 -0.02 0.00 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 0.01 -0.01 -0.01 -0.02 0.03 -0.06 -0.08 43 6 0.01 0.01 0.02 -0.04 -0.03 -0.08 0.00 0.02 0.02 44 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.01 0.00 45 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.05 0.01 0.00 46 6 0.00 -0.01 -0.01 0.02 0.03 0.04 0.03 0.02 0.05 47 1 -0.01 0.00 -0.02 0.05 -0.03 0.04 0.36 -0.20 0.15 48 1 -0.01 -0.02 -0.01 0.04 0.06 0.03 0.05 0.08 -0.14 49 1 -0.04 0.03 0.02 0.12 -0.09 -0.05 0.26 -0.07 -0.06 50 1 -0.02 0.05 0.05 -0.06 -0.21 -0.14 -0.26 -0.25 -0.06 51 1 -0.09 -0.09 -0.11 0.30 0.31 0.39 0.01 -0.04 -0.12 52 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.03 -0.01 53 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 -0.03 0.02 -0.02 0.10 -0.06 0.00 -0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.01 0.03 0.00 -0.02 -0.09 0.01 0.00 -0.02 0.00 58 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.12 0.04 0.27 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.18 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.09 62 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 0.12 -0.03 63 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.05 0.19 -0.38 64 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 0.14 -0.26 65 6 -0.01 0.00 0.01 0.05 0.02 -0.03 -0.01 0.00 0.01 66 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 68 6 -0.01 0.01 0.01 0.04 -0.03 -0.04 0.00 0.00 -0.02 69 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 0.01 0.01 0.01 70 1 0.03 0.08 -0.04 -0.12 -0.30 0.13 0.03 0.06 -0.03 71 1 -0.02 -0.02 0.02 0.06 0.05 -0.06 -0.05 -0.07 0.05 72 1 0.04 -0.04 -0.07 -0.13 0.12 0.26 -0.11 -0.06 0.11 73 1 -0.10 -0.02 -0.06 0.35 0.06 0.20 -0.07 -0.01 -0.06 74 1 -0.01 0.01 0.04 0.05 -0.03 -0.14 -0.04 0.00 0.07 75 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.02 0.00 0.02 0.02 -0.01 0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 80 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 81 1 0.02 0.01 -0.02 -0.07 -0.05 0.08 0.00 0.03 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 92 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1361.0762 1364.3103 1367.1190 Red. masses -- 1.4040 1.2752 1.3085 Frc consts -- 1.5324 1.3985 1.4409 IR Inten -- 25.6187 6.2100 35.4324 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 0.02 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 6 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.08 0.11 0.02 7 1 0.00 0.00 0.00 0.01 0.01 0.01 0.41 0.38 0.42 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.10 0.00 -0.12 9 1 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.03 0.43 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.12 0.25 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.22 0.15 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 26 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 28 1 0.01 0.01 0.00 0.03 0.02 0.00 -0.20 -0.05 -0.08 29 1 0.01 0.04 0.03 0.00 0.04 0.03 0.00 0.08 0.06 30 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.03 -0.02 31 1 0.00 0.00 0.01 0.01 0.01 -0.01 -0.03 0.11 0.02 32 1 0.03 -0.03 0.04 0.20 -0.01 0.14 0.00 0.02 0.00 33 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 34 8 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.02 -0.02 -0.04 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.03 -0.02 -0.03 0.02 0.00 -0.02 0.00 0.00 0.00 43 6 0.00 0.02 -0.02 0.01 0.00 0.03 0.00 0.00 0.00 44 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 45 6 -0.07 0.04 -0.04 0.04 0.04 -0.02 0.00 0.00 0.00 46 6 0.00 0.05 0.09 -0.10 0.00 0.02 0.00 0.00 0.00 47 1 0.04 0.04 0.16 0.06 0.05 0.12 -0.01 0.01 -0.01 48 1 0.09 0.17 -0.22 0.04 -0.08 0.17 0.00 0.00 0.00 49 1 0.40 -0.23 -0.14 -0.05 -0.14 0.01 0.00 0.01 0.00 50 1 0.20 -0.34 -0.37 0.78 0.14 -0.29 0.00 0.00 0.01 51 1 -0.17 0.04 0.14 0.17 -0.07 -0.22 -0.01 0.00 0.00 52 8 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 53 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 54 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 -0.17 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 58 6 0.03 0.00 -0.06 -0.02 0.00 0.03 0.00 0.00 -0.01 59 8 -0.01 -0.01 0.04 0.00 0.00 -0.02 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 62 1 0.03 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 63 1 0.01 -0.04 0.08 0.00 0.02 -0.05 0.00 -0.01 0.01 64 1 -0.01 -0.03 0.05 0.01 0.01 -0.03 0.00 0.00 0.01 65 6 -0.04 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 66 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.03 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 70 1 0.14 0.34 -0.12 -0.05 -0.14 0.04 0.00 -0.01 0.00 71 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.05 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 -0.01 73 1 -0.21 -0.02 -0.12 0.08 0.00 0.04 0.00 0.00 0.00 74 1 0.00 0.03 0.09 0.00 -0.01 -0.03 0.00 0.00 0.00 75 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 92 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1369.1025 1370.7912 1390.4234 Red. masses -- 1.7016 1.2905 1.3004 Frc consts -- 1.8793 1.4288 1.4813 IR Inten -- 79.8611 16.8100 36.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.09 0.09 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.09 -0.10 0.03 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.47 -0.12 0.00 -0.02 0.01 0.01 0.00 0.00 7 1 -0.14 -0.02 0.05 0.01 0.01 0.00 -0.01 -0.01 -0.01 8 1 0.13 -0.04 0.14 -0.01 0.00 -0.01 0.02 0.00 0.02 9 1 0.43 -0.21 0.27 -0.03 0.02 -0.01 0.03 -0.02 0.01 10 8 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.10 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.16 0.11 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 24 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 25 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.23 0.03 0.12 -0.01 0.00 -0.01 -0.02 0.01 -0.03 29 1 0.02 -0.15 -0.11 0.00 0.00 0.00 0.00 0.02 0.02 30 1 -0.13 -0.07 0.05 0.00 0.00 0.00 -0.02 0.01 -0.01 31 1 0.16 -0.29 -0.16 -0.01 0.01 0.00 -0.02 0.05 0.02 32 1 0.01 -0.02 0.01 0.05 0.01 0.03 -0.12 0.03 -0.10 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 0.04 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.01 0.01 -0.01 0.02 -0.02 0.03 43 6 0.00 0.00 0.00 -0.03 -0.03 -0.06 -0.01 0.02 0.07 44 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.02 -0.01 45 6 0.00 0.00 0.00 0.03 0.00 0.02 -0.03 0.00 0.00 46 6 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.01 0.01 0.01 47 1 0.03 -0.01 0.01 0.03 -0.02 -0.03 -0.17 0.07 -0.07 48 1 0.01 0.00 0.02 0.04 -0.08 0.29 0.00 0.01 -0.08 49 1 0.00 -0.02 0.00 -0.12 0.08 0.05 0.16 0.03 -0.04 50 1 0.05 0.01 -0.02 0.09 0.17 0.09 -0.08 -0.10 -0.05 51 1 0.04 0.01 0.00 0.28 0.24 0.28 0.27 -0.13 -0.42 52 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 53 8 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.07 -0.05 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 1 0.00 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 58 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.02 59 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 62 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.01 63 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.01 -0.02 0.03 64 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.01 0.02 65 6 0.00 0.00 0.00 -0.05 -0.07 0.02 0.00 0.01 0.02 66 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.07 67 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.03 68 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.04 0.00 -0.01 69 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.05 -0.02 -0.02 70 1 0.02 0.05 -0.02 0.26 0.64 -0.21 0.10 0.05 -0.14 71 1 0.00 0.00 0.00 0.02 0.06 0.00 0.09 0.29 0.00 72 1 -0.01 0.00 0.01 -0.06 0.04 0.12 -0.09 -0.04 0.16 73 1 0.00 0.00 0.00 0.02 0.04 -0.03 0.29 0.05 0.19 74 1 0.00 0.00 0.02 0.03 0.06 0.16 0.08 0.16 0.47 75 8 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.03 0.01 76 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 77 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.03 -0.10 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.05 -0.08 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 81 1 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.05 -0.06 0.05 82 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 88 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 92 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1390.9113 1394.6878 1396.1685 Red. masses -- 1.5669 1.3170 1.3267 Frc consts -- 1.7860 1.5094 1.5237 IR Inten -- 14.1304 40.4654 30.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.04 0.01 0.00 -0.01 0.02 -0.01 -0.01 2 6 -0.04 0.04 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.06 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.03 -0.01 7 1 -0.11 -0.10 -0.07 0.02 0.01 0.01 0.04 0.03 0.02 8 1 0.17 -0.04 0.22 -0.03 0.01 -0.03 -0.06 0.02 -0.08 9 1 0.28 -0.15 0.12 -0.04 0.02 -0.02 -0.08 0.04 -0.06 10 8 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 11 8 -0.01 -0.01 -0.01 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 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.06 -0.04 0.01 0.01 0.01 0.01 0.03 0.02 16 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.02 -0.03 0.05 0.00 0.01 -0.01 -0.01 0.02 -0.03 24 6 0.01 0.03 0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.03 25 6 -0.01 -0.09 -0.07 0.00 -0.01 -0.02 0.00 -0.02 -0.02 26 6 -0.06 0.03 0.01 -0.03 0.01 0.00 -0.04 0.01 0.00 27 6 0.04 -0.02 -0.03 0.00 0.01 0.01 0.00 0.02 0.01 28 1 -0.16 0.08 -0.18 0.04 -0.04 0.07 0.09 -0.07 0.13 29 1 -0.02 0.34 0.26 -0.01 0.01 0.00 0.00 0.01 0.00 30 1 0.50 -0.04 0.01 0.16 -0.04 0.02 0.26 -0.06 0.03 31 1 -0.22 0.18 0.25 0.04 -0.12 -0.03 0.08 -0.21 -0.07 32 1 0.07 0.00 0.08 0.27 -0.07 0.23 0.37 -0.09 0.32 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 34 8 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 35 8 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.02 36 1 0.06 -0.05 -0.16 0.05 -0.04 -0.13 0.08 -0.07 -0.21 37 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.03 -0.06 0.00 -0.01 0.03 0.01 -0.02 0.05 40 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.01 -0.04 0.02 -0.01 -0.02 0.01 0.03 43 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.01 0.04 44 6 0.00 0.00 0.00 0.00 0.01 0.04 0.01 -0.01 0.02 45 6 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.00 46 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.01 47 1 0.03 -0.04 -0.02 0.29 -0.19 0.08 0.16 -0.16 0.00 48 1 -0.01 -0.01 0.02 -0.07 0.04 -0.11 -0.05 0.04 -0.16 49 1 -0.02 0.04 0.00 -0.22 -0.04 0.04 0.01 0.03 -0.01 50 1 -0.03 0.02 0.02 -0.01 0.06 0.05 -0.16 -0.07 0.01 51 1 0.01 0.00 0.00 -0.18 0.05 0.19 0.22 -0.08 -0.29 52 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.02 53 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.02 -0.01 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 0.01 63 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 65 6 0.00 0.00 0.00 -0.01 0.06 0.03 0.01 -0.05 -0.02 66 6 0.00 0.00 0.01 0.01 0.00 -0.07 -0.01 0.00 0.04 67 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 -0.01 -0.02 68 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 69 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 70 1 -0.01 0.01 0.02 -0.01 -0.28 -0.11 0.03 0.24 0.06 71 1 -0.01 -0.02 0.00 0.04 0.11 0.03 0.00 0.02 -0.02 72 1 0.01 0.00 -0.01 -0.04 0.01 0.06 0.02 -0.02 -0.01 73 1 -0.01 0.00 -0.01 -0.18 -0.02 0.01 0.24 0.04 0.05 74 1 -0.01 -0.02 -0.05 0.05 0.15 0.51 0.00 -0.07 -0.26 75 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 76 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 77 1 0.01 0.00 0.01 -0.08 0.04 -0.10 0.04 -0.02 0.05 78 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 79 1 0.00 0.01 0.01 0.05 -0.10 -0.15 -0.03 0.06 0.09 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 82 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.02 0.02 83 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 86 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.01 -0.02 -0.02 87 1 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 -0.03 88 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.03 89 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 90 1 0.02 -0.07 0.02 -0.01 0.03 -0.01 -0.01 0.06 -0.02 91 1 0.00 -0.03 0.05 0.00 0.01 -0.02 0.00 0.03 -0.05 92 1 0.03 -0.03 0.06 -0.01 0.01 -0.02 -0.02 0.03 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1397.7638 1411.6466 1412.1982 Red. masses -- 1.3008 1.7459 1.4813 Frc consts -- 1.4973 2.0498 1.7406 IR Inten -- 17.8557 59.6489 23.4810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.03 0.03 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.23 0.08 7 1 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.10 -0.04 0.07 8 1 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.15 -0.04 0.22 9 1 0.03 -0.02 0.03 -0.01 0.00 -0.03 0.05 -0.03 0.35 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.07 -0.14 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.01 -0.02 0.02 0.00 -0.01 0.00 0.02 0.07 -0.04 24 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.03 25 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.03 0.03 26 6 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 27 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.09 -0.02 28 1 -0.06 0.05 -0.09 0.02 0.03 -0.02 -0.20 -0.33 0.22 29 1 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.13 -0.10 30 1 -0.20 0.04 -0.01 0.03 -0.02 0.01 -0.22 0.15 -0.08 31 1 -0.06 0.13 0.05 0.01 -0.04 -0.01 -0.11 0.42 0.09 32 1 -0.22 0.04 -0.18 -0.01 0.00 0.00 0.26 -0.06 0.20 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 -0.05 0.05 0.14 0.00 0.00 -0.01 -0.01 0.00 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 6 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.07 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 -0.06 0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 43 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 44 6 0.02 -0.01 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.04 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 46 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 47 1 0.49 -0.30 0.19 -0.12 0.09 -0.03 -0.01 0.00 -0.01 48 1 -0.13 0.14 -0.42 0.00 0.04 -0.06 0.01 0.00 0.02 49 1 -0.30 -0.04 0.05 -0.07 -0.01 0.02 0.02 -0.04 0.00 50 1 0.09 0.08 0.05 0.02 0.00 -0.02 -0.04 -0.02 -0.01 51 1 0.10 0.00 -0.11 -0.15 -0.01 0.05 -0.02 -0.01 0.00 52 8 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 53 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 54 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.04 0.03 0.00 0.00 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 1 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 58 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 63 1 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 64 1 0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 -0.03 -0.01 0.06 -0.05 -0.15 0.01 -0.01 -0.01 66 6 0.00 0.00 0.01 -0.02 0.01 -0.04 0.00 0.00 0.00 67 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 68 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 69 6 -0.02 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.01 70 1 0.02 0.14 0.03 -0.29 0.26 0.57 -0.02 0.03 0.05 71 1 0.01 0.04 -0.01 0.01 -0.05 0.01 0.01 0.02 0.00 72 1 0.01 0.00 0.01 0.05 0.11 -0.06 0.00 -0.01 0.00 73 1 0.12 0.02 0.02 0.07 0.00 -0.13 0.02 0.00 -0.01 74 1 0.01 -0.01 -0.07 0.15 0.14 0.44 0.01 0.01 0.02 75 8 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 77 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.02 0.03 0.03 -0.07 -0.09 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 82 6 -0.01 0.01 0.01 -0.09 0.07 0.08 -0.01 0.01 0.01 83 8 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 86 1 0.01 -0.01 -0.01 0.05 -0.11 -0.11 0.00 -0.01 -0.01 87 1 0.00 -0.01 -0.02 -0.02 -0.06 -0.19 0.00 0.00 -0.02 88 1 0.01 -0.01 -0.02 0.09 -0.05 -0.12 0.01 0.00 -0.01 89 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 90 1 0.01 -0.04 0.01 0.00 -0.01 0.00 -0.03 0.09 -0.03 91 1 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 0.04 -0.07 92 1 0.01 -0.02 0.03 0.00 0.00 0.01 -0.04 0.05 -0.07 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1413.9084 1418.7168 1420.2198 Red. masses -- 1.4015 1.4080 1.3909 Frc consts -- 1.6507 1.6697 1.6529 IR Inten -- 19.5529 88.4654 2.0270 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 0.01 2 6 0.00 0.00 0.00 0.01 -0.02 -0.07 0.00 0.01 0.03 3 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.02 -0.01 0.00 4 6 0.00 0.00 0.00 0.06 -0.01 -0.08 -0.03 0.00 0.04 5 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 6 1 0.00 0.01 0.00 -0.20 -0.32 0.14 0.12 0.14 -0.06 7 1 0.00 0.00 0.00 -0.16 0.03 0.26 0.08 -0.02 -0.14 8 1 0.00 0.00 -0.01 0.05 -0.02 0.12 -0.01 0.00 -0.04 9 1 0.00 0.00 -0.01 -0.10 0.05 0.40 0.04 -0.02 -0.17 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.11 -0.21 -0.07 0.05 0.11 0.03 14 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 -0.10 -0.21 -0.13 0.05 0.10 0.07 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 23 6 0.00 0.00 0.00 -0.01 -0.05 0.03 -0.01 -0.02 0.00 24 6 0.00 0.01 0.00 -0.02 -0.05 0.00 -0.04 -0.11 0.00 25 6 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.02 26 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.04 0.00 0.01 27 6 0.00 0.00 0.00 -0.03 0.05 0.02 0.01 -0.02 -0.01 28 1 0.00 0.00 0.00 0.13 0.23 -0.16 0.01 0.02 -0.02 29 1 -0.03 0.01 0.02 0.05 -0.02 -0.04 0.12 0.01 -0.05 30 1 0.04 -0.02 0.01 -0.02 -0.07 0.05 -0.14 0.06 -0.02 31 1 0.00 -0.03 0.00 0.13 -0.29 -0.14 -0.06 0.20 0.06 32 1 0.01 -0.08 0.04 0.11 0.30 -0.05 0.26 0.60 -0.07 33 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 36 1 -0.01 0.01 0.02 0.05 -0.04 -0.14 0.08 -0.08 -0.22 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.01 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 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 0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.03 0.02 0.00 43 6 0.03 0.01 -0.03 0.01 0.00 0.00 0.01 -0.01 0.01 44 6 0.01 0.00 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.04 45 6 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 46 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 47 1 -0.22 0.17 -0.05 0.04 -0.03 0.01 0.19 -0.13 0.06 48 1 -0.06 0.05 -0.15 0.01 -0.01 0.04 0.06 -0.07 0.21 49 1 -0.21 -0.09 0.05 0.03 0.01 -0.01 0.15 0.01 -0.03 50 1 0.06 0.01 -0.03 -0.04 -0.02 0.01 -0.06 -0.01 0.04 51 1 -0.42 -0.02 0.18 -0.02 -0.01 0.01 -0.02 -0.02 0.01 52 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 53 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.01 -0.06 0.05 0.00 0.01 -0.01 0.00 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.02 -0.01 0.01 -0.01 0.01 0.02 0.00 0.01 58 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 59 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 63 1 -0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 65 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 66 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 67 6 -0.06 -0.08 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 68 6 0.07 0.07 0.01 0.01 0.01 0.00 0.02 0.03 0.00 69 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 70 1 0.03 0.08 -0.01 -0.01 -0.01 0.02 -0.06 -0.02 0.08 71 1 0.11 0.46 -0.05 0.01 0.05 -0.01 0.04 0.18 -0.01 72 1 -0.10 -0.38 0.07 0.00 -0.04 -0.01 -0.01 -0.16 -0.03 73 1 0.19 0.01 -0.08 0.00 0.00 -0.02 -0.04 -0.02 -0.11 74 1 -0.08 -0.02 -0.20 -0.01 0.00 -0.01 -0.04 0.01 -0.02 75 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 77 1 -0.09 0.05 -0.09 -0.01 0.01 -0.01 -0.05 0.03 -0.05 78 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.05 0.09 0.12 0.00 0.01 0.01 -0.01 0.02 0.03 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.12 -0.09 0.13 -0.02 -0.01 0.02 -0.05 -0.03 0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 89 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.02 -0.07 0.02 0.01 -0.02 0.01 91 1 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 -0.01 0.02 92 1 0.00 0.00 0.00 0.03 -0.03 0.05 0.01 -0.01 0.02 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 1422.0204 1424.4388 1429.9830 Red. masses -- 1.3975 1.4651 1.6850 Frc consts -- 1.6650 1.7515 2.0300 IR Inten -- 35.6329 31.7113 8.7476 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 -0.07 0.04 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.07 -0.05 -0.04 3 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.09 0.04 0.01 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.06 6 1 0.04 0.03 -0.01 0.04 0.05 -0.02 0.41 -0.13 -0.02 7 1 0.02 -0.01 -0.04 0.03 -0.01 -0.05 0.18 -0.08 -0.34 8 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.16 -0.05 0.16 9 1 0.01 0.00 -0.02 0.00 0.00 -0.08 -0.34 0.19 0.34 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 13 1 0.01 0.03 0.01 0.01 0.03 0.01 0.13 0.23 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 15 1 0.01 0.02 0.01 0.02 0.04 0.02 0.06 0.13 0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.05 22 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.08 0.02 23 6 -0.01 0.00 -0.01 0.03 -0.07 0.08 0.00 -0.01 0.01 24 6 -0.03 -0.07 0.00 -0.05 0.01 -0.06 0.00 0.01 0.00 25 6 -0.01 0.01 -0.03 0.03 0.03 0.06 0.00 0.01 0.01 26 6 0.01 0.00 0.01 0.03 0.04 -0.03 -0.01 -0.04 0.01 27 6 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.04 0.01 28 1 0.05 -0.02 0.05 -0.16 0.21 -0.33 0.06 0.09 -0.06 29 1 0.07 0.06 0.00 -0.02 -0.22 -0.14 -0.05 -0.07 -0.06 30 1 0.00 0.04 -0.02 -0.32 -0.13 0.15 0.07 0.06 -0.09 31 1 0.00 0.08 -0.01 -0.12 -0.01 0.13 0.11 -0.23 -0.13 32 1 0.19 0.43 -0.05 0.40 -0.24 0.37 -0.05 -0.10 0.00 33 8 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 34 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 36 1 0.07 -0.06 -0.19 -0.05 0.04 0.13 0.01 -0.01 -0.04 37 8 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 38 1 0.02 0.00 -0.02 -0.14 0.01 0.14 0.10 -0.01 -0.10 39 6 0.00 0.00 0.00 -0.01 0.03 -0.07 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 6 0.06 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 43 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.04 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 46 6 -0.01 0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 47 1 -0.33 0.24 -0.09 -0.07 0.02 -0.05 -0.01 0.00 0.00 48 1 -0.13 0.13 -0.40 0.00 0.01 -0.02 0.00 0.00 -0.01 49 1 -0.29 -0.04 0.05 -0.01 -0.11 0.02 0.00 0.03 0.00 50 1 0.00 -0.05 -0.07 -0.12 -0.05 0.00 0.00 0.00 0.00 51 1 -0.07 0.02 0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 52 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.01 -0.02 0.00 0.01 0.07 -0.01 0.00 -0.02 0.00 58 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 66 6 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 67 6 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 68 6 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 69 6 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 70 1 0.10 0.04 -0.14 0.03 0.02 -0.04 0.00 0.00 0.00 71 1 -0.05 -0.23 0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 72 1 0.00 0.20 0.06 0.01 0.07 0.01 0.00 0.00 0.00 73 1 0.09 0.04 0.17 0.07 0.02 0.07 0.00 0.00 0.00 74 1 0.06 -0.01 0.02 0.04 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.07 -0.04 0.07 0.03 -0.01 0.03 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.06 0.04 -0.06 0.01 0.01 -0.01 0.00 0.00 0.00 82 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 88 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.03 -0.12 0.04 0.01 -0.02 0.01 91 1 0.00 0.01 -0.01 0.00 -0.06 0.09 0.00 -0.02 0.02 92 1 0.00 0.00 -0.01 0.05 -0.06 0.08 0.01 -0.01 0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1432.9166 1439.1069 1443.2725 Red. masses -- 1.3074 1.2663 1.4932 Frc consts -- 1.5817 1.5451 1.8326 IR Inten -- 25.2153 43.6025 15.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.07 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.13 0.08 0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.01 0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.13 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 28 1 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.08 -0.07 0.13 29 1 0.01 -0.03 -0.02 0.00 -0.02 -0.01 0.11 0.25 0.22 30 1 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.12 -0.40 0.39 31 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.09 -0.03 -0.06 32 1 0.06 -0.03 0.05 0.02 -0.02 0.02 -0.02 0.20 -0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.08 0.23 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 38 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.32 0.02 0.30 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 43 6 -0.07 -0.01 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.00 44 6 0.00 0.00 0.04 0.00 0.00 0.02 0.01 0.00 0.00 45 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 46 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 47 1 -0.17 0.10 -0.06 -0.07 0.04 -0.03 0.01 0.00 0.01 48 1 -0.06 0.09 -0.22 -0.03 0.04 -0.09 0.01 -0.01 0.01 49 1 -0.08 0.08 0.01 -0.03 0.06 0.00 -0.02 -0.23 0.04 50 1 -0.02 -0.03 -0.04 0.00 -0.01 -0.02 -0.01 0.01 0.03 51 1 0.52 0.14 -0.08 0.27 0.08 -0.02 0.07 0.02 -0.01 52 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 8 0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 55 1 -0.02 0.12 -0.10 -0.01 0.07 -0.05 0.01 -0.07 0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 57 1 -0.01 -0.05 0.01 -0.01 -0.04 0.01 0.01 0.17 -0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 63 1 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.01 64 1 0.01 -0.01 -0.02 -0.01 0.03 0.01 0.00 0.00 0.00 65 6 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 66 6 0.08 0.03 -0.02 -0.09 -0.02 -0.01 0.00 0.00 0.00 67 6 -0.01 -0.02 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 68 6 -0.01 0.03 -0.03 0.01 0.03 0.02 0.00 0.00 0.00 69 6 0.05 0.02 0.04 0.04 0.00 0.02 0.00 0.00 0.00 70 1 -0.09 -0.06 0.10 -0.04 -0.13 0.01 -0.01 0.00 0.01 71 1 -0.04 0.09 0.11 0.15 -0.02 -0.37 0.01 0.00 -0.02 72 1 -0.10 -0.16 0.02 0.07 -0.17 -0.14 0.00 -0.01 -0.01 73 1 -0.35 -0.07 -0.26 -0.23 -0.06 -0.17 -0.03 -0.01 -0.02 74 1 -0.35 -0.04 -0.10 0.46 0.08 0.16 0.01 0.00 0.01 75 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 76 8 0.00 -0.02 0.02 0.01 0.03 -0.02 0.00 0.00 0.00 77 1 -0.17 0.08 -0.18 0.18 -0.07 0.19 0.00 0.00 0.00 78 8 -0.01 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 79 1 0.03 -0.05 -0.10 -0.12 0.23 0.37 -0.01 0.01 0.02 80 8 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 81 1 0.11 0.06 -0.11 -0.11 -0.07 0.12 0.00 0.00 0.00 82 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 87 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 88 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 -0.02 91 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 92 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 -0.05 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1450.9384 1458.3824 1461.9718 Red. masses -- 1.2699 1.4042 1.2051 Frc consts -- 1.5751 1.7597 1.5176 IR Inten -- 26.7818 20.2963 59.4349 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 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.02 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.15 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.11 -0.15 0.16 0.01 0.01 -0.01 0.00 0.00 0.00 31 1 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 37 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.13 0.01 0.12 0.01 0.00 -0.01 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 0.01 -0.01 0.00 43 6 0.03 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 44 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.02 -0.07 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 46 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.03 -0.02 48 1 -0.01 0.03 -0.01 0.01 0.02 -0.02 -0.01 0.01 -0.03 49 1 0.08 0.66 -0.10 -0.01 -0.05 0.01 -0.01 0.00 0.00 50 1 0.09 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 51 1 -0.16 -0.05 0.02 0.08 0.02 -0.01 0.08 0.03 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.03 0.23 -0.14 0.00 0.02 -0.02 0.00 0.03 -0.03 56 8 0.00 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.07 -0.51 0.07 0.01 0.04 -0.01 0.00 0.01 0.00 58 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 62 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.07 0.02 0.04 63 1 0.01 0.01 -0.03 0.00 0.00 0.00 -0.16 0.03 -0.09 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.14 0.09 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 66 6 -0.01 0.00 0.01 -0.09 -0.03 0.06 0.03 0.01 0.00 67 6 0.01 0.00 0.00 0.09 -0.06 -0.05 0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.04 0.01 0.02 -0.04 0.08 69 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 70 1 0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.03 71 1 -0.01 0.03 0.04 -0.10 0.40 0.51 -0.01 0.11 0.11 72 1 0.00 0.00 0.01 -0.03 -0.12 -0.01 0.44 0.26 -0.36 73 1 0.05 0.01 0.03 -0.08 -0.02 -0.11 -0.05 -0.01 0.06 74 1 0.03 0.00 -0.01 0.44 -0.01 -0.11 -0.13 -0.01 -0.02 75 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.01 77 1 0.01 -0.01 0.01 0.18 -0.08 0.18 -0.07 0.03 -0.07 78 8 0.00 0.00 0.00 -0.05 0.02 0.01 -0.01 0.00 0.00 79 1 0.01 -0.02 -0.03 0.13 -0.23 -0.38 0.04 -0.07 -0.12 80 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.05 81 1 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.42 -0.26 0.43 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1468.5868 1472.3799 1480.2996 Red. masses -- 1.6398 1.4436 1.3559 Frc consts -- 2.0837 1.8439 1.7506 IR Inten -- 6.9613 39.3494 19.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.23 0.45 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.29 -0.07 0.22 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.07 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.54 0.18 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 -0.26 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.05 -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 -0.01 0.00 -0.04 -0.04 -0.01 25 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.13 -0.02 0.00 26 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.04 -0.04 0.01 27 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 28 1 0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 0.03 29 1 0.00 0.01 0.01 -0.11 0.05 0.05 -0.35 0.13 0.14 30 1 0.00 -0.03 0.02 0.04 0.03 -0.04 0.11 0.08 -0.11 31 1 0.03 -0.04 -0.02 0.00 -0.03 0.00 0.00 -0.09 0.00 32 1 -0.01 0.01 -0.01 0.03 0.08 -0.01 0.25 0.28 0.07 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 36 1 0.00 0.00 0.01 -0.07 0.05 0.17 -0.24 0.18 0.62 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 -0.01 0.00 0.01 0.03 0.00 -0.03 0.08 0.00 -0.07 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.14 -0.07 -0.01 0.03 0.02 0.00 45 6 0.00 0.00 0.00 0.03 0.03 0.04 -0.01 -0.03 -0.02 46 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 47 1 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.29 0.29 -0.07 -0.07 -0.07 0.02 49 1 0.00 0.00 0.00 0.02 -0.20 0.05 0.03 0.24 -0.04 50 1 0.00 0.00 0.00 -0.01 0.06 0.07 0.01 -0.01 -0.02 51 1 0.00 0.00 0.00 -0.12 -0.06 -0.05 0.01 0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.06 -0.03 0.02 -0.01 0.00 0.00 55 1 0.00 0.00 0.00 -0.09 0.66 -0.43 0.02 -0.11 0.07 56 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 57 1 0.00 0.00 0.00 0.01 0.14 -0.02 -0.07 -0.21 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 63 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 91 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 92 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1493.8738 1496.1900 1506.9561 Red. masses -- 1.2576 1.3027 1.1796 Frc consts -- 1.6536 1.7181 1.5783 IR Inten -- 16.1435 28.4287 9.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -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 -0.01 -0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.32 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.53 -0.44 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.59 0.23 23 6 0.00 0.00 0.00 -0.01 0.03 -0.02 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 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.06 0.09 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.02 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 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.02 -0.06 0.07 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.02 -0.06 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 65 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.04 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.04 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.03 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.24 -0.35 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.05 -0.13 -0.64 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.29 -0.18 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.06 -0.07 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.06 -0.63 0.19 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 -0.27 0.38 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.18 -0.23 0.48 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1508.7661 1512.3774 1512.9599 Red. masses -- 1.2101 1.0685 1.0476 Frc consts -- 1.6229 1.4400 1.4129 IR Inten -- 6.5784 6.0639 9.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 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 -0.05 0.02 -0.04 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 -0.12 -0.44 0.41 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.25 0.10 -0.18 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.62 -0.01 0.35 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 -0.01 -0.01 -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 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.06 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.26 0.14 -0.19 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 -0.53 0.09 -0.29 0.01 0.00 0.01 0.00 0.00 0.00 64 1 -0.13 0.65 -0.17 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.05 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.08 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.23 0.17 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.61 0.13 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.38 -0.06 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1514.5413 1515.0355 1519.3039 Red. masses -- 1.0450 1.0513 1.0937 Frc consts -- 1.4123 1.4218 1.4875 IR Inten -- 10.2997 10.4842 32.0985 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 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 0.01 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 0.01 -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 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 40 8 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.02 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.65 0.03 63 1 0.00 0.00 0.00 0.01 0.00 0.00 0.41 0.21 -0.44 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.15 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.09 0.12 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.21 89 6 -0.03 -0.04 -0.02 0.05 -0.02 -0.02 0.00 0.00 0.00 90 1 0.48 -0.17 0.03 -0.54 -0.24 0.08 0.00 0.00 0.00 91 1 0.30 0.45 0.43 0.09 0.36 -0.31 0.00 0.00 0.00 92 1 -0.37 0.33 -0.07 -0.32 0.25 0.49 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1519.4565 1541.2758 1545.5908 Red. masses -- 1.0542 1.0519 1.0655 Frc consts -- 1.4341 1.4723 1.4996 IR Inten -- 7.1129 14.5114 15.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.02 0.01 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 0.00 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 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 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 -0.04 0.01 0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 -0.37 -0.57 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 -0.14 -0.08 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.16 0.24 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 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 59 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 62 1 0.01 -0.25 -0.01 0.00 0.00 0.00 0.50 0.12 0.35 63 1 -0.16 -0.08 0.17 0.00 0.00 0.00 -0.21 0.03 -0.15 64 1 -0.01 0.06 0.00 0.00 0.00 0.00 -0.25 0.18 0.63 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 0.05 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 81 1 0.01 0.01 0.00 0.00 0.00 0.00 0.11 0.05 -0.13 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.53 0.23 0.29 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.07 -0.32 0.51 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 1706.6519 1752.8282 1777.0863 Red. masses -- 7.7989 11.6529 10.3958 Frc consts -- 13.3835 21.0941 19.3432 IR Inten -- 86.6542 384.6552 268.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.17 0.28 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.06 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.40 0.14 -0.33 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.06 0.03 0.27 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 0.02 0.53 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 0.01 10 8 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 0.00 0.00 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 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.07 14 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.03 -0.02 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 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.03 0.03 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 0.03 -0.06 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.01 0.01 28 1 0.01 0.01 0.00 -0.01 0.04 -0.03 -0.01 -0.22 0.16 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.02 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 34 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.01 -0.10 -0.05 -0.08 0.65 0.35 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.07 41 8 0.00 0.00 0.00 -0.01 0.06 0.03 0.05 -0.40 -0.20 42 6 0.00 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.15 0.14 0.04 -0.02 0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.05 0.02 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 -0.01 0.00 -0.44 0.52 -0.38 -0.06 0.07 -0.05 59 8 0.00 0.00 0.00 0.03 -0.04 0.04 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.29 -0.33 0.23 0.04 -0.04 0.03 61 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.08 0.08 -0.01 -0.01 0.01 0.00 63 1 0.00 0.00 0.00 -0.06 0.06 -0.15 -0.01 0.01 -0.01 64 1 0.00 0.00 0.00 -0.01 0.13 -0.08 0.00 0.01 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.02 90 1 0.00 0.00 0.00 -0.01 0.04 -0.01 0.06 -0.25 0.08 91 1 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.06 0.17 92 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.06 -0.04 0.17 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 1807.6653 1824.8681 3015.5453 Red. masses -- 10.7572 12.7801 1.0849 Frc consts -- 20.7102 25.0754 5.8128 IR Inten -- 278.5289 283.7350 24.3220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.47 0.58 -0.34 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.31 -0.38 0.23 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.07 -0.08 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.07 0.11 0.01 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 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 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 0.02 -0.60 0.78 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 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 0.09 -0.04 -0.12 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 0.00 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.03 -0.01 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.08 -0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.49 -0.12 0.57 0.00 0.00 0.00 0.00 0.00 0.00 83 8 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.30 0.08 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.09 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 -0.06 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.12 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3030.6448 3031.3564 3038.7354 Red. masses -- 1.0854 1.0843 1.0852 Frc consts -- 5.8737 5.8703 5.9038 IR Inten -- 28.5522 29.9722 12.6088 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 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 -0.07 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.03 0.08 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.37 0.86 -0.33 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 -0.01 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 0.00 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 -0.01 -0.05 -0.06 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 30 1 0.00 0.00 0.00 0.00 0.01 0.01 0.07 0.63 0.75 31 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 -0.01 -0.11 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.05 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.53 0.75 0.38 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3044.5650 3055.3786 3063.3402 Red. masses -- 1.0855 1.0860 1.0861 Frc consts -- 5.9282 5.9730 6.0050 IR Inten -- 18.5864 44.6990 14.3888 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 -0.02 -0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.14 0.27 0.93 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.03 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 -0.03 -0.04 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 -0.01 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 0.00 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 0.05 -0.03 -0.06 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.10 0.12 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 31 1 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.13 -0.01 -0.12 32 1 0.00 0.00 0.00 -0.56 0.31 0.75 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.06 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.07 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.13 0.98 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3069.4138 3077.4703 3083.8506 Red. masses -- 1.0296 1.0871 1.0834 Frc consts -- 5.7152 6.0658 6.0706 IR Inten -- 25.5109 22.9419 1.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.00 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 0.03 0.05 0.17 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 -0.07 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 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.65 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.13 -0.27 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.29 -0.16 0.48 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 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.10 0.12 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.72 0.04 0.64 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.10 -0.25 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.11 -0.25 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 -0.15 0.37 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.21 0.05 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.06 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.02 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3086.1310 3088.3192 3090.6055 Red. masses -- 1.0342 1.0814 1.0303 Frc consts -- 5.8033 6.0768 5.7980 IR Inten -- 26.2250 11.8086 15.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 67 6 0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 68 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 70 1 0.12 -0.03 0.07 0.64 -0.16 0.38 0.00 0.00 0.00 71 1 -0.15 0.04 -0.09 -0.36 0.10 -0.21 0.00 0.00 0.00 72 1 0.10 -0.03 0.07 0.05 -0.01 0.04 0.00 0.00 0.00 73 1 0.00 -0.02 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 74 1 0.01 -0.12 0.03 0.05 -0.37 0.09 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 86 1 0.05 0.43 -0.38 -0.01 -0.12 0.11 0.00 0.00 0.00 87 1 0.37 -0.21 0.04 -0.10 0.06 -0.01 0.00 0.00 0.00 88 1 -0.48 -0.39 -0.15 0.13 0.11 0.04 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.40 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.24 -0.19 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.40 -0.07 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3094.3381 3100.2735 3100.9802 Red. masses -- 1.0869 1.0875 1.0815 Frc consts -- 6.1318 6.1584 6.1275 IR Inten -- 19.4551 12.6385 3.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.03 43 6 0.00 0.00 0.00 0.02 -0.07 0.04 0.00 0.01 -0.01 44 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.11 0.13 -0.09 0.54 0.66 -0.43 48 1 0.00 0.00 0.00 -0.05 0.07 0.04 0.01 -0.01 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 51 1 -0.01 0.02 -0.01 -0.25 0.83 -0.40 0.05 -0.17 0.08 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.09 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.05 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 0.03 65 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 68 6 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.29 -0.07 0.17 0.02 -0.01 0.01 0.01 0.00 0.00 71 1 0.03 -0.01 0.02 0.11 -0.03 0.06 0.01 0.00 0.01 72 1 0.43 -0.13 0.31 0.08 -0.02 0.06 0.02 -0.01 0.01 73 1 0.01 -0.08 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.00 74 1 -0.09 0.73 -0.17 0.01 -0.11 0.03 0.00 -0.01 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3102.6648 3103.3073 3116.6166 Red. masses -- 1.0867 1.0315 1.0878 Frc consts -- 6.1634 5.8528 6.2252 IR Inten -- 56.9683 21.8969 9.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.04 -0.07 -0.07 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 -0.03 0.02 -0.12 -0.14 0.09 0.00 0.00 0.00 48 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 49 1 0.00 0.00 0.01 0.00 0.00 0.00 0.21 0.04 0.96 50 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 -0.04 51 1 0.05 -0.16 0.08 0.00 0.01 -0.01 0.00 0.01 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 62 1 0.04 0.00 -0.05 -0.33 -0.01 0.43 0.00 0.00 0.00 63 1 0.00 0.05 0.03 0.01 -0.44 -0.23 0.00 0.00 0.00 64 1 -0.07 -0.02 -0.02 0.58 0.20 0.15 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 68 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.11 -0.03 0.06 0.01 0.00 0.01 0.00 0.00 0.00 71 1 0.59 -0.16 0.34 0.06 -0.02 0.04 0.00 0.00 0.00 72 1 0.38 -0.11 0.28 0.04 -0.01 0.03 0.00 0.00 0.00 73 1 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 -0.43 0.10 0.01 -0.04 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3117.8101 3122.7821 3148.3710 Red. masses -- 1.0859 1.0871 1.1072 Frc consts -- 6.2191 6.2461 6.4661 IR Inten -- 7.8592 6.4615 19.7182 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 -0.04 -0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.06 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.01 -0.02 0.00 0.51 0.85 -0.01 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 -0.09 -0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 -0.03 0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.23 0.32 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.14 -0.45 23 6 0.04 -0.05 -0.05 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 -0.41 0.64 0.63 -0.01 0.02 0.02 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 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 0.00 0.03 0.05 0.00 0.05 0.00 0.00 0.00 32 1 0.00 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 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3165.1437 3166.0194 3173.7718 Red. masses -- 1.1076 1.1080 1.1082 Frc consts -- 6.5376 6.5436 6.5767 IR Inten -- 20.1489 14.2093 11.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 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 0.01 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.21 0.45 0.61 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.31 -0.17 0.50 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.05 0.08 -0.03 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.04 -0.53 0.48 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.05 0.05 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.53 -0.41 -0.17 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 -0.02 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.12 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.60 0.24 0.19 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.51 -0.10 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3189.5848 3199.9211 3201.2950 Red. masses -- 1.1088 1.0856 1.1078 Frc consts -- 6.6462 6.5491 6.6892 IR Inten -- 6.8698 5.3208 10.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.03 0.05 -0.06 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.34 -0.64 0.68 0.00 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.09 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.45 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.60 -0.21 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.03 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.26 0.23 87 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.77 -0.45 0.08 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.17 0.05 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3212.6749 3213.0243 3229.3949 Red. masses -- 1.1094 1.1079 1.0907 Frc consts -- 6.7461 6.7387 6.7020 IR Inten -- 7.8100 4.9869 1.6641 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 -0.07 0.03 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 -0.35 -0.54 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 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.22 -0.01 0.27 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 0.76 0.39 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.34 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 -0.05 -0.08 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 0.31 0.84 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.21 0.07 0.05 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.26 0.25 0.04 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3509.7137 3587.8615 3672.3563 Red. masses -- 1.0678 1.0666 1.0660 Frc consts -- 7.7499 8.0897 8.4706 IR Inten -- 582.4555 462.2556 250.6448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.91 -0.18 0.35 -0.02 0.00 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 55 1 0.03 0.01 0.00 0.97 0.24 0.05 0.03 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 1 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 81 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.80 -0.15 0.58 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3702.8702 3714.6299 3727.6446 Red. masses -- 1.0671 1.0653 1.0655 Frc consts -- 8.6207 8.6606 8.7234 IR Inten -- 197.1005 37.1947 27.5369 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 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.63 -0.01 0.77 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.08 0.97 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.90 -0.05 0.43 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3747.4222 3747.8902 3752.5819 Red. masses -- 1.0664 1.0667 1.0667 Frc consts -- 8.8233 8.8285 8.8504 IR Inten -- 57.0444 38.2923 51.7273 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 -0.05 0.00 0.03 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.84 0.04 -0.53 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 0.00 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 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.97 -0.21 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.76 0.51 -0.39 -0.01 -0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 19 and mass 38.96371 Molecular mass: 799.15466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99703 -0.02144 0.07397 Y -0.06041 0.37790 0.92388 Z 0.04776 0.92560 -0.37548 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00453 0.00117 0.00105 Rotational constants (GHZ): 0.09439 0.02440 0.02195 Zero-point vibrational energy 1919529.6 (Joules/Mol) 458.77858 (Kcal/Mol) Warning -- explicit consideration of 92 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.54 15.06 20.35 24.05 28.40 (Kelvin) 35.14 40.33 45.51 50.59 59.13 70.33 89.15 94.07 96.42 107.59 119.16 124.16 125.66 135.13 135.36 141.03 143.92 155.69 158.14 164.08 169.13 177.77 187.27 194.29 196.38 205.71 211.88 221.59 235.16 240.72 243.16 248.86 259.50 266.09 289.30 310.24 315.18 320.86 321.83 330.54 339.39 341.39 345.64 352.30 357.71 374.58 392.29 400.58 404.47 413.27 424.81 433.22 438.76 449.72 452.93 472.80 488.69 502.79 510.07 526.50 533.62 546.21 551.24 560.06 572.40 587.59 593.33 600.09 617.27 644.08 663.34 674.22 691.25 699.48 700.88 718.51 719.63 734.71 736.73 770.84 811.62 827.38 849.88 856.04 868.84 880.52 881.30 898.84 924.36 950.27 966.35 976.54 1002.08 1004.44 1053.50 1064.46 1090.22 1102.79 1109.62 1112.70 1139.94 1149.77 1151.51 1173.12 1187.51 1211.27 1222.11 1227.49 1247.79 1253.01 1256.08 1271.50 1283.65 1299.05 1320.50 1328.39 1348.90 1351.05 1372.28 1376.39 1394.04 1403.42 1450.82 1460.47 1476.82 1478.76 1490.04 1500.46 1506.03 1517.02 1531.64 1536.47 1542.98 1549.40 1563.67 1565.13 1576.15 1581.22 1585.89 1592.24 1595.88 1601.14 1603.32 1608.83 1624.65 1631.41 1637.21 1640.82 1651.14 1666.26 1685.04 1689.69 1695.83 1697.72 1701.99 1710.46 1711.28 1724.26 1731.82 1741.11 1746.87 1750.35 1780.69 1785.22 1786.51 1802.31 1805.09 1809.31 1824.25 1835.92 1865.14 1873.52 1875.93 1879.45 1881.39 1891.50 1911.72 1912.29 1924.58 1926.04 1929.52 1938.73 1939.48 1949.02 1958.28 1962.94 1966.98 1969.83 1972.26 2000.51 2001.21 2006.64 2008.77 2011.07 2031.04 2031.84 2034.30 2041.21 2043.38 2045.97 2049.45 2057.42 2061.64 2070.55 2076.54 2087.57 2098.28 2103.45 2112.97 2118.42 2129.82 2149.35 2152.68 2168.17 2170.78 2175.97 2176.81 2179.08 2179.80 2185.94 2186.16 2217.55 2223.76 2455.49 2521.93 2556.83 2600.82 2625.57 4338.69 4360.42 4361.44 4372.06 4380.44 4396.00 4407.46 4416.20 4427.79 4436.97 4440.25 4443.40 4446.69 4452.06 4460.60 4461.61 4464.04 4464.96 4484.11 4485.83 4492.98 4529.80 4553.93 4555.19 4566.34 4589.10 4603.97 4605.94 4622.32 4622.82 4646.37 5049.69 5162.13 5283.70 5327.60 5344.52 5363.24 5391.70 5392.37 5399.12 Zero-point correction= 0.731110 (Hartree/Particle) Thermal correction to Energy= 0.785802 Thermal correction to Enthalpy= 0.786746 Thermal correction to Gibbs Free Energy= 0.635238 Sum of electronic and zero-point Energies= -3495.344315 Sum of electronic and thermal Energies= -3495.289623 Sum of electronic and thermal Enthalpies= -3495.288679 Sum of electronic and thermal Free Energies= -3495.440187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 493.098 200.847 318.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.913 Rotational 0.889 2.981 39.983 Vibrational 491.321 194.885 232.979 Vibration 1 0.593 1.987 9.295 Vibration 2 0.593 1.987 7.920 Vibration 3 0.593 1.986 7.322 Vibration 4 0.593 1.986 6.990 Vibration 5 0.593 1.986 6.660 Vibration 6 0.593 1.985 6.237 Vibration 7 0.593 1.984 5.964 Vibration 8 0.594 1.983 5.725 Vibration 9 0.594 1.982 5.515 Vibration 10 0.594 1.981 5.205 Vibration 11 0.595 1.978 4.862 Vibration 12 0.597 1.972 4.394 Vibration 13 0.597 1.971 4.288 Vibration 14 0.598 1.970 4.239 Vibration 15 0.599 1.966 4.023 Vibration 16 0.600 1.961 3.823 Vibration 17 0.601 1.959 3.742 Vibration 18 0.601 1.958 3.719 Vibration 19 0.603 1.954 3.577 Vibration 20 0.603 1.953 3.573 Vibration 21 0.603 1.951 3.493 Vibration 22 0.604 1.949 3.454 Vibration 23 0.606 1.943 3.301 Vibration 24 0.606 1.941 3.271 Vibration 25 0.607 1.938 3.199 Vibration 26 0.608 1.935 3.140 Vibration 27 0.610 1.929 3.044 Vibration 28 0.612 1.923 2.944 Vibration 29 0.613 1.918 2.873 Vibration 30 0.614 1.917 2.852 Vibration 31 0.616 1.910 2.764 Vibration 32 0.617 1.906 2.707 Vibration 33 0.620 1.898 2.622 Vibration 34 0.623 1.887 2.510 Vibration 35 0.624 1.883 2.465 Vibration 36 0.625 1.881 2.447 Vibration 37 0.626 1.876 2.403 Vibration 38 0.629 1.866 2.325 Vibration 39 0.631 1.860 2.278 Vibration 40 0.638 1.838 2.123 Vibration 41 0.645 1.817 1.996 Vibration 42 0.647 1.812 1.967 Vibration 43 0.649 1.806 1.935 Vibration 44 0.649 1.805 1.929 Vibration 45 0.652 1.796 1.881 Vibration 46 0.655 1.786 1.834 Vibration 47 0.656 1.784 1.823 Vibration 48 0.657 1.779 1.801 Vibration 49 0.660 1.771 1.767 Vibration 50 0.662 1.765 1.740 Vibration 51 0.668 1.745 1.659 Vibration 52 0.676 1.724 1.579 Vibration 53 0.679 1.713 1.543 Vibration 54 0.681 1.709 1.527 Vibration 55 0.684 1.697 1.490 Vibration 56 0.689 1.683 1.444 Vibration 57 0.693 1.672 1.411 Vibration 58 0.696 1.664 1.390 Vibration 59 0.701 1.650 1.349 Vibration 60 0.702 1.645 1.337 Vibration 61 0.712 1.618 1.267 Vibration 62 0.720 1.596 1.214 Vibration 63 0.727 1.576 1.169 Vibration 64 0.730 1.566 1.146 Vibration 65 0.739 1.542 1.097 Vibration 66 0.743 1.532 1.076 Vibration 67 0.750 1.514 1.041 Vibration 68 0.752 1.506 1.027 Vibration 69 0.757 1.493 1.003 Vibration 70 0.764 1.475 0.971 Vibration 71 0.773 1.452 0.932 Vibration 72 0.776 1.443 0.918 Vibration 73 0.780 1.433 0.902 Vibration 74 0.790 1.407 0.862 Vibration 75 0.807 1.366 0.803 Vibration 76 0.819 1.336 0.763 Vibration 77 0.826 1.320 0.741 Vibration 78 0.837 1.293 0.709 Vibration 79 0.842 1.281 0.694 Vibration 80 0.843 1.279 0.691 Vibration 81 0.855 1.251 0.660 Vibration 82 0.856 1.250 0.658 Vibration 83 0.866 1.226 0.632 Vibration 84 0.867 1.223 0.629 Vibration 85 0.891 1.171 0.574 Vibration 86 0.920 1.109 0.516 Vibration 87 0.931 1.085 0.495 Vibration 88 0.948 1.052 0.466 Vibration 89 0.953 1.042 0.458 Vibration 90 0.962 1.024 0.443 Vibration 91 0.971 1.006 0.429 Vibration 92 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot -292.188767 -672.789500 Total V=0 44.097868 101.539094 Vib (Bot) -309.223794 -712.014098 Vib (Bot) 1 0.395436D+02 1.597076 3.677403 Vib (Bot) 2 0.197940D+02 1.296534 2.985379 Vib (Bot) 3 0.146463D+02 1.165727 2.684186 Vib (Bot) 4 0.123914D+02 1.093119 2.516999 Vib (Bot) 5 0.104942D+02 1.020949 2.350823 Vib (Bot) 6 0.847907D+01 0.928348 2.137601 Vib (Bot) 7 0.738779D+01 0.868515 1.999829 Vib (Bot) 8 0.654529D+01 0.815929 1.878746 Vib (Bot) 9 0.588671D+01 0.769873 1.772697 Vib (Bot) 10 0.503374D+01 0.701891 1.616164 Vib (Bot) 11 0.422939D+01 0.626277 1.442057 Vib (Bot) 12 0.333201D+01 0.522707 1.203577 Vib (Bot) 13 0.315621D+01 0.499166 1.149372 Vib (Bot) 14 0.307879D+01 0.488379 1.124535 Vib (Bot) 15 0.275624D+01 0.440317 1.013868 Vib (Bot) 16 0.248542D+01 0.395400 0.910443 Vib (Bot) 17 0.238402D+01 0.377311 0.868790 Vib (Bot) 18 0.235522D+01 0.372032 0.856635 Vib (Bot) 19 0.218762D+01 0.339971 0.782813 Vib (Bot) 20 0.218389D+01 0.339230 0.781106 Vib (Bot) 21 0.209450D+01 0.321080 0.739314 Vib (Bot) 22 0.205164D+01 0.312101 0.718640 Vib (Bot) 23 0.189338D+01 0.277239 0.638365 Vib (Bot) 24 0.186349D+01 0.270328 0.622452 Vib (Bot) 25 0.179437D+01 0.253912 0.584654 Vib (Bot) 26 0.173948D+01 0.240419 0.553585 Vib (Bot) 27 0.165262D+01 0.218173 0.502361 Vib (Bot) 28 0.156621D+01 0.194851 0.448662 Vib (Bot) 29 0.150774D+01 0.178326 0.410611 Vib (Bot) 30 0.149111D+01 0.173509 0.399520 Vib (Bot) 31 0.142100D+01 0.152595 0.351364 Vib (Bot) 32 0.137795D+01 0.139234 0.320598 Vib (Bot) 33 0.131502D+01 0.118931 0.273848 Vib (Bot) 34 0.123558D+01 0.091871 0.211541 Vib (Bot) 35 0.120556D+01 0.081188 0.186943 Vib (Bot) 36 0.119282D+01 0.076574 0.176318 Vib (Bot) 37 0.116398D+01 0.065947 0.151848 Vib (Bot) 38 0.111346D+01 0.046674 0.107470 Vib (Bot) 39 0.108415D+01 0.035091 0.080801 Vib (Bot) 40 0.991227D+00 -0.003827 -0.008812 Vib (Bot) 41 0.919011D+00 -0.036679 -0.084457 Vib (Bot) 42 0.903303D+00 -0.044166 -0.101697 Vib (Bot) 43 0.885837D+00 -0.052646 -0.121222 Vib (Bot) 44 0.882924D+00 -0.054077 -0.124517 Vib (Bot) 45 0.857425D+00 -0.066804 -0.153821 Vib (Bot) 46 0.832786D+00 -0.079467 -0.182979 Vib (Bot) 47 0.827389D+00 -0.082290 -0.189481 Vib (Bot) 48 0.816123D+00 -0.088244 -0.203190 Vib (Bot) 49 0.798992D+00 -0.097458 -0.224404 Vib (Bot) 50 0.785523D+00 -0.104841 -0.241406 Vib (Bot) 51 0.745913D+00 -0.127312 -0.293146 Vib (Bot) 52 0.707849D+00 -0.150060 -0.345525 Vib (Bot) 53 0.691123D+00 -0.160445 -0.369438 Vib (Bot) 54 0.683502D+00 -0.165260 -0.380526 Vib (Bot) 55 0.666766D+00 -0.176027 -0.405317 Vib (Bot) 56 0.645818D+00 -0.189890 -0.437237 Vib (Bot) 57 0.631212D+00 -0.199825 -0.460114 Vib (Bot) 58 0.621877D+00 -0.206295 -0.475012 Vib (Bot) 59 0.604047D+00 -0.218929 -0.504102 Vib (Bot) 60 0.598991D+00 -0.222580 -0.512508 Vib (Bot) 61 0.569073D+00 -0.244832 -0.563747 Vib (Bot) 62 0.546807D+00 -0.262166 -0.603659 Vib (Bot) 63 0.528152D+00 -0.277241 -0.638371 Vib (Bot) 64 0.518892D+00 -0.284923 -0.656059 Vib (Bot) 65 0.498885D+00 -0.302000 -0.695380 Vib (Bot) 66 0.490576D+00 -0.309293 -0.712174 Vib (Bot) 67 0.476388D+00 -0.322039 -0.741523 Vib (Bot) 68 0.470883D+00 -0.327087 -0.753146 Vib (Bot) 69 0.461450D+00 -0.335875 -0.773381 Vib (Bot) 70 0.448722D+00 -0.348023 -0.801351 Vib (Bot) 71 0.433728D+00 -0.362783 -0.835338 Vib (Bot) 72 0.428250D+00 -0.368303 -0.848049 Vib (Bot) 73 0.421927D+00 -0.374763 -0.862923 Vib (Bot) 74 0.406433D+00 -0.391011 -0.900335 Vib (Bot) 75 0.383802D+00 -0.415893 -0.957630 Vib (Bot) 76 0.368601D+00 -0.433443 -0.998039 Vib (Bot) 77 0.360371D+00 -0.443250 -1.020621 Vib (Bot) 78 0.347978D+00 -0.458448 -1.055616 Vib (Bot) 79 0.342191D+00 -0.465732 -1.072386 Vib (Bot) 80 0.341219D+00 -0.466966 -1.075230 Vib (Bot) 81 0.329287D+00 -0.482426 -1.110827 Vib (Bot) 82 0.328549D+00 -0.483400 -1.113071 Vib (Bot) 83 0.318795D+00 -0.496488 -1.143207 Vib (Bot) 84 0.317522D+00 -0.498227 -1.147210 Vib (Bot) 85 0.296906D+00 -0.527382 -1.214341 Vib (Bot) 86 0.274416D+00 -0.561590 -1.293109 Vib (Bot) 87 0.266296D+00 -0.574635 -1.323146 Vib (Bot) 88 0.255199D+00 -0.593121 -1.365711 Vib (Bot) 89 0.252263D+00 -0.598146 -1.377283 Vib (Bot) 90 0.246285D+00 -0.608563 -1.401267 Vib (Bot) 91 0.240976D+00 -0.618026 -1.423058 Vib (Bot) 92 0.240625D+00 -0.618659 -1.424516 Vib (V=0) 27.062842 62.314496 Vib (V=0) 1 0.400467D+02 1.602567 3.690047 Vib (V=0) 2 0.203003D+02 1.307503 3.010637 Vib (V=0) 3 0.151548D+02 1.180551 2.718318 Vib (V=0) 4 0.129014D+02 1.110638 2.557339 Vib (V=0) 5 0.110061D+02 1.041634 2.398450 Vib (V=0) 6 0.899380D+01 0.953943 2.196536 Vib (V=0) 7 0.790469D+01 0.897885 2.067457 Vib (V=0) 8 0.706436D+01 0.849073 1.955063 Vib (V=0) 9 0.640791D+01 0.806716 1.857533 Vib (V=0) 10 0.555851D+01 0.744959 1.715331 Vib (V=0) 11 0.475884D+01 0.677501 1.560004 Vib (V=0) 12 0.386932D+01 0.587635 1.353079 Vib (V=0) 13 0.369557D+01 0.567681 1.307135 Vib (V=0) 14 0.361912D+01 0.558603 1.286232 Vib (V=0) 15 0.330123D+01 0.518675 1.194294 Vib (V=0) 16 0.303522D+01 0.482190 1.110283 Vib (V=0) 17 0.293589D+01 0.467740 1.077011 Vib (V=0) 18 0.290771D+01 0.463551 1.067366 Vib (V=0) 19 0.274403D+01 0.438389 1.009427 Vib (V=0) 20 0.274039D+01 0.437813 1.008101 Vib (V=0) 21 0.265335D+01 0.423795 0.975823 Vib (V=0) 22 0.261169D+01 0.416922 0.959997 Vib (V=0) 23 0.245829D+01 0.390633 0.899466 Vib (V=0) 24 0.242940D+01 0.385500 0.887646 Vib (V=0) 25 0.236273D+01 0.373414 0.859818 Vib (V=0) 26 0.230991D+01 0.363596 0.837210 Vib (V=0) 27 0.222660D+01 0.347642 0.800476 Vib (V=0) 28 0.214409D+01 0.331243 0.762715 Vib (V=0) 29 0.208848D+01 0.319831 0.736438 Vib (V=0) 30 0.207271D+01 0.316538 0.728855 Vib (V=0) 31 0.200640D+01 0.302418 0.696344 Vib (V=0) 32 0.196586D+01 0.293553 0.675931 Vib (V=0) 33 0.190686D+01 0.280320 0.645460 Vib (V=0) 34 0.183291D+01 0.263142 0.605907 Vib (V=0) 35 0.180513D+01 0.256509 0.590634 Vib (V=0) 36 0.179337D+01 0.253671 0.584098 Vib (V=0) 37 0.176683D+01 0.247195 0.569187 Vib (V=0) 38 0.172057D+01 0.235672 0.542655 Vib (V=0) 39 0.169390D+01 0.228887 0.527032 Vib (V=0) 40 0.161019D+01 0.206878 0.476355 Vib (V=0) 41 0.154622D+01 0.189272 0.435815 Vib (V=0) 42 0.153245D+01 0.185387 0.426869 Vib (V=0) 43 0.151721D+01 0.181044 0.416870 Vib (V=0) 44 0.151467D+01 0.180318 0.415197 Vib (V=0) 45 0.149256D+01 0.173932 0.400494 Vib (V=0) 46 0.147136D+01 0.167718 0.386184 Vib (V=0) 47 0.146673D+01 0.166351 0.383037 Vib (V=0) 48 0.145711D+01 0.163492 0.376454 Vib (V=0) 49 0.144254D+01 0.159129 0.366408 Vib (V=0) 50 0.143115D+01 0.155686 0.358480 Vib (V=0) 51 0.139799D+01 0.145504 0.335036 Vib (V=0) 52 0.136663D+01 0.135651 0.312349 Vib (V=0) 53 0.135302D+01 0.131306 0.302342 Vib (V=0) 54 0.134686D+01 0.129323 0.297777 Vib (V=0) 55 0.133341D+01 0.124965 0.287741 Vib (V=0) 56 0.131675D+01 0.119503 0.275167 Vib (V=0) 57 0.130525D+01 0.115694 0.266395 Vib (V=0) 58 0.129795D+01 0.113260 0.260790 Vib (V=0) 59 0.128414D+01 0.108612 0.250088 Vib (V=0) 60 0.128025D+01 0.107295 0.247056 Vib (V=0) 61 0.125752D+01 0.099517 0.229145 Vib (V=0) 62 0.124094D+01 0.093752 0.215872 Vib (V=0) 63 0.122729D+01 0.088946 0.204805 Vib (V=0) 64 0.122059D+01 0.086570 0.199334 Vib (V=0) 65 0.120632D+01 0.081462 0.187573 Vib (V=0) 66 0.120048D+01 0.079353 0.182717 Vib (V=0) 67 0.119061D+01 0.075770 0.174468 Vib (V=0) 68 0.118683D+01 0.074387 0.171283 Vib (V=0) 69 0.118039D+01 0.072027 0.165848 Vib (V=0) 70 0.117183D+01 0.068864 0.158564 Vib (V=0) 71 0.116191D+01 0.065171 0.150062 Vib (V=0) 72 0.115833D+01 0.063832 0.146979 Vib (V=0) 73 0.115423D+01 0.062294 0.143437 Vib (V=0) 74 0.114435D+01 0.058559 0.134838 Vib (V=0) 75 0.113032D+01 0.053202 0.122501 Vib (V=0) 76 0.112118D+01 0.049676 0.114383 Vib (V=0) 77 0.111633D+01 0.047794 0.110050 Vib (V=0) 78 0.110917D+01 0.044998 0.103613 Vib (V=0) 79 0.110588D+01 0.043709 0.100644 Vib (V=0) 80 0.110534D+01 0.043494 0.100149 Vib (V=0) 81 0.109869D+01 0.040875 0.094118 Vib (V=0) 82 0.109828D+01 0.040715 0.093749 Vib (V=0) 83 0.109298D+01 0.038614 0.088912 Vib (V=0) 84 0.109230D+01 0.038342 0.088286 Vib (V=0) 85 0.108151D+01 0.034030 0.078357 Vib (V=0) 86 0.107035D+01 0.029528 0.067990 Vib (V=0) 87 0.106649D+01 0.027958 0.064375 Vib (V=0) 88 0.106136D+01 0.025863 0.059552 Vib (V=0) 89 0.106003D+01 0.025319 0.058300 Vib (V=0) 90 0.105737D+01 0.024225 0.055780 Vib (V=0) 91 0.105504D+01 0.023269 0.053579 Vib (V=0) 92 0.105489D+01 0.023206 0.053434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887976D+09 8.948401 20.604456 Rotational 0.122074D+09 8.086625 18.620142 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003650 0.000001280 0.000000083 2 6 0.000000168 -0.000000726 -0.000000171 3 6 -0.000000671 0.000000310 0.000000516 4 6 0.000002370 0.000003352 0.000002671 5 6 -0.000001501 0.000001292 0.000000330 6 1 -0.000000326 -0.000001103 0.000001164 7 1 -0.000000685 -0.000000212 0.000000009 8 1 0.000000905 0.000003195 0.000000536 9 1 0.000000205 0.000000707 0.000002721 10 8 -0.000000233 0.000002053 0.000003109 11 8 -0.000000281 0.000001586 -0.000000606 12 8 -0.000001055 -0.000001096 -0.000000559 13 1 0.000000686 -0.000001339 -0.000002435 14 8 -0.000000540 -0.000001687 -0.000001627 15 1 -0.000000351 0.000000341 0.000003358 16 6 0.000000092 0.000010227 0.000000417 17 8 -0.000001891 0.000004219 -0.000000802 18 8 0.000001745 0.000001422 0.000001139 19 6 0.000007189 -0.000001940 0.000002189 20 1 0.000000504 0.000004243 0.000000542 21 1 0.000002434 0.000005380 -0.000002307 22 1 -0.000006102 0.000005510 -0.000004558 23 6 0.000003201 -0.000002308 -0.000004575 24 6 0.000003514 -0.000000038 0.000000756 25 6 -0.000003575 -0.000000302 0.000003100 26 6 0.000000859 -0.000000940 0.000003914 27 6 -0.000001414 -0.000002372 0.000002576 28 1 -0.000001279 -0.000002292 0.000002540 29 1 0.000000031 0.000000086 0.000003340 30 1 -0.000001161 -0.000001542 0.000003720 31 1 -0.000000694 -0.000001795 0.000002674 32 1 -0.000000325 0.000000837 0.000001698 33 8 -0.000003038 0.000003019 0.000002658 34 8 -0.000004915 -0.000000465 0.000003028 35 8 -0.000000734 -0.000002498 0.000003524 36 1 0.000000123 -0.000001270 0.000002356 37 8 -0.000000307 -0.000000180 0.000002120 38 1 -0.000000082 -0.000000014 0.000005192 39 6 -0.000002408 -0.000004203 -0.000001315 40 8 -0.000001754 -0.000003381 0.000000881 41 8 0.000000537 -0.000000993 0.000001534 42 6 -0.000000735 0.000001376 -0.000001656 43 6 -0.000003912 -0.000002158 0.000001090 44 6 0.000000162 -0.000002491 -0.000001756 45 6 -0.000001739 0.000000455 0.000001549 46 6 0.000004267 -0.000000264 -0.000001941 47 1 0.000000748 -0.000000434 -0.000000926 48 1 -0.000000672 -0.000001214 0.000001850 49 1 0.000000234 -0.000003401 0.000001270 50 1 -0.000000750 -0.000001373 0.000000704 51 1 0.000000162 0.000000264 0.000000607 52 8 0.000003985 -0.000000135 -0.000002016 53 8 -0.000003779 0.000005227 0.000004418 54 8 -0.000000634 -0.000001297 0.000001372 55 1 0.000001132 -0.000002527 -0.000001733 56 8 -0.000002190 -0.000001240 0.000001549 57 1 0.000001379 0.000000028 0.000002692 58 6 -0.000005375 0.000000109 -0.000003285 59 8 0.000003371 0.000005693 -0.000000216 60 8 0.000002756 -0.000000720 0.000000441 61 6 -0.000000447 -0.000000688 0.000000256 62 1 0.000001209 0.000003520 0.000000313 63 1 0.000001189 0.000003697 0.000001152 64 1 0.000001521 0.000003564 -0.000000302 65 6 0.000000613 -0.000011459 -0.000002973 66 6 0.000000789 0.000000728 -0.000002756 67 6 0.000000715 0.000000646 -0.000003360 68 6 0.000002592 0.000005054 -0.000002836 69 6 0.000005756 -0.000000821 -0.000006159 70 1 -0.000000929 0.000001365 -0.000001254 71 1 0.000001338 0.000001735 -0.000002984 72 1 0.000000235 0.000002419 -0.000001120 73 1 -0.000000686 0.000000922 0.000001887 74 1 0.000000760 0.000000530 -0.000004601 75 8 -0.000000804 0.000006221 -0.000004309 76 8 0.000000279 0.000000382 -0.000003155 77 1 0.000000445 0.000001211 -0.000004217 78 8 0.000000740 0.000001785 -0.000002020 79 1 0.000001696 0.000003760 -0.000003505 80 8 -0.000000782 0.000001368 0.000001477 81 1 0.000000259 0.000001718 -0.000001334 82 6 0.000001934 -0.000002451 0.000002898 83 8 -0.000002406 0.000000352 -0.000001957 84 8 -0.000001014 -0.000001942 -0.000003548 85 6 -0.000000992 -0.000004186 0.000000120 86 1 -0.000000409 -0.000003335 -0.000001064 87 1 -0.000001005 -0.000003157 -0.000000334 88 1 -0.000000976 -0.000002799 0.000000085 89 6 -0.000000854 -0.000004916 -0.000000471 90 1 -0.000001215 -0.000005227 -0.000000314 91 1 -0.000001079 -0.000003989 -0.000001025 92 1 -0.000001050 -0.000004277 -0.000001371 93 19 0.000001271 -0.000003993 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011459 RMS 0.000002525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 23 15:07:53 2014, MaxMem= 1048576000 cpu: 4.3 (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 0.000006405 RMS 0.000000926 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 --- 0.00033 0.00047 0.00060 0.00065 0.00101 Eigenvalues --- 0.00115 0.00161 0.00183 0.00189 0.00199 Eigenvalues --- 0.00213 0.00231 0.00280 0.00316 0.00336 Eigenvalues --- 0.00350 0.00373 0.00428 0.00442 0.00480 Eigenvalues --- 0.00510 0.00544 0.00557 0.00564 0.00631 Eigenvalues --- 0.00714 0.00782 0.00861 0.00881 0.01040 Eigenvalues --- 0.01119 0.01230 0.01262 0.01295 0.01422 Eigenvalues --- 0.01536 0.01591 0.01746 0.01932 0.01957 Eigenvalues --- 0.02097 0.02351 0.02500 0.02590 0.02628 Eigenvalues --- 0.02771 0.02946 0.02960 0.03280 0.03406 Eigenvalues --- 0.03445 0.03633 0.03826 0.04071 0.04201 Eigenvalues --- 0.04246 0.04356 0.04387 0.04459 0.04536 Eigenvalues --- 0.04583 0.04717 0.04774 0.04817 0.05012 Eigenvalues --- 0.05027 0.05043 0.05185 0.05220 0.05245 Eigenvalues --- 0.05327 0.05372 0.05392 0.05523 0.05637 Eigenvalues --- 0.05674 0.05779 0.05842 0.05959 0.05987 Eigenvalues --- 0.06067 0.06084 0.06163 0.06214 0.06279 Eigenvalues --- 0.06337 0.06500 0.06525 0.06610 0.06766 Eigenvalues --- 0.06851 0.06871 0.07144 0.07148 0.07169 Eigenvalues --- 0.07339 0.07420 0.07541 0.07596 0.07738 Eigenvalues --- 0.07928 0.08048 0.08109 0.08518 0.08532 Eigenvalues --- 0.08557 0.08636 0.08658 0.08795 0.08823 Eigenvalues --- 0.08827 0.09022 0.09094 0.09123 0.09889 Eigenvalues --- 0.10275 0.11343 0.11659 0.11797 0.11843 Eigenvalues --- 0.11882 0.12253 0.12361 0.12610 0.12886 Eigenvalues --- 0.12950 0.13123 0.13149 0.13174 0.13358 Eigenvalues --- 0.13586 0.13851 0.13996 0.14364 0.14692 Eigenvalues --- 0.15655 0.15857 0.16097 0.16412 0.16474 Eigenvalues --- 0.16860 0.16972 0.17283 0.17581 0.17819 Eigenvalues --- 0.17895 0.18293 0.18379 0.18470 0.18710 Eigenvalues --- 0.18798 0.18805 0.19003 0.19107 0.19142 Eigenvalues --- 0.19298 0.19527 0.19577 0.19749 0.20019 Eigenvalues --- 0.20176 0.20359 0.20737 0.20787 0.20968 Eigenvalues --- 0.21390 0.21595 0.21711 0.22319 0.22524 Eigenvalues --- 0.22833 0.22977 0.23425 0.23640 0.23713 Eigenvalues --- 0.23935 0.24249 0.24319 0.24349 0.24722 Eigenvalues --- 0.24864 0.25032 0.25069 0.25573 0.25651 Eigenvalues --- 0.25707 0.26415 0.26858 0.27400 0.27650 Eigenvalues --- 0.27994 0.29079 0.29517 0.29886 0.30152 Eigenvalues --- 0.30356 0.30790 0.31145 0.31250 0.31485 Eigenvalues --- 0.31881 0.31976 0.32111 0.32258 0.32387 Eigenvalues --- 0.32615 0.32985 0.33043 0.33163 0.33213 Eigenvalues --- 0.33486 0.33510 0.33703 0.33773 0.33807 Eigenvalues --- 0.33899 0.33952 0.34084 0.34258 0.34284 Eigenvalues --- 0.34409 0.34488 0.34596 0.34624 0.34734 Eigenvalues --- 0.34785 0.35054 0.35288 0.35366 0.35500 Eigenvalues --- 0.35546 0.35626 0.35735 0.36171 0.36361 Eigenvalues --- 0.36442 0.36560 0.36655 0.37090 0.37110 Eigenvalues --- 0.37252 0.37385 0.37776 0.38864 0.39040 Eigenvalues --- 0.39089 0.39935 0.40619 0.41103 0.41160 Eigenvalues --- 0.41385 0.44548 0.45550 0.46246 0.46828 Eigenvalues --- 0.47813 0.48639 0.48844 0.49665 0.49896 Eigenvalues --- 0.50183 0.50546 0.50572 0.50671 0.53147 Eigenvalues --- 0.55235 0.59531 0.77217 0.82110 0.83047 Eigenvalues --- 0.86559 0.89697 0.92453 Angle between quadratic step and forces= 73.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00136890 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ITry= 1 IFail=0 DXMaxC= 9.53D-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 2.53664 0.00000 0.00000 0.00001 0.00001 2.53665 R2 2.58890 0.00000 0.00000 0.00000 0.00000 2.58890 R3 2.85253 0.00000 0.00000 0.00000 0.00000 2.85252 R4 2.89704 0.00000 0.00000 -0.00001 -0.00001 2.89702 R5 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R6 2.69887 0.00000 0.00000 0.00001 0.00001 2.69888 R7 2.65938 0.00000 0.00000 0.00002 0.00002 2.65940 R8 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R9 2.07331 0.00000 0.00000 0.00001 0.00001 2.07331 R10 2.69537 0.00000 0.00000 -0.00005 -0.00005 2.69532 R11 2.84773 0.00000 0.00000 0.00001 0.00001 2.84775 R12 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R13 2.70287 0.00000 0.00000 0.00000 0.00000 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 19 hours 43 minutes 4.2 seconds. File lengths (MBytes): RWF= 8211 Int= 0 D2E= 0 Chk= 63 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 15:07:53 2014.