Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/360464/Gau-6188.inp -scrdir=/scratch/batch/360464/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 6189. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 20-Jun-2008 ****************************************** %chk=egcgallate_r.chk %mem=6GW %nproc=16 Will use up to 16 processors via shared memory. ------------------------------- #P b3lyp/6-311g(d,p) Freq=Raman ------------------------------- 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=4,6=6,7=101,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; Leave Link 1 at Fri Jun 20 07:18:03 2008, MaxMem= 6442450944 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------------ egcgallate_r ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.43539 -0.55179 -1.1226 C 4.22947 -1.24599 -1.1492 C 3.19165 -0.82074 -0.31462 C 3.31996 0.28157 0.54237 C 4.55234 0.94896 0.54289 C 5.61217 0.55059 -0.27526 C 2.17412 0.7347 1.41411 C -0.20138 -2.11104 0.2341 C -0.52934 -2.26223 -1.11794 C -1.0783 -2.57038 1.22537 C -1.73605 -2.86534 -1.47644 C -2.29531 -3.13866 0.85755 C -2.62605 -3.29893 -0.48851 O -0.06842 0.2243 2.06834 O 2.02306 -1.52779 -0.40517 O 4.65861 2.02718 1.3885 H 5.54088 2.41392 1.31973 O 6.43219 -0.99723 -1.94998 H 7.22465 -0.45671 -1.838 O -2.05034 -3.01596 -2.79708 H -2.92198 -3.43491 -2.86217 O -3.81067 -3.86343 -0.89409 H -4.34458 -4.05783 -0.10888 H 2.09727 1.82704 1.40043 H 2.34524 0.45712 2.46263 C 1.06557 -1.3995 0.6579 H 1.47422 -1.87529 1.56098 C 0.85851 0.10424 0.96707 H 0.45894 0.58693 0.07126 H 4.0956 -2.10387 -1.7966 H 6.55777 1.08867 -0.2535 H 0.14577 -1.93193 -1.89774 H -0.83941 -2.44689 2.27693 O -3.24289 -3.5848 1.75481 H -3.11238 -3.15578 2.61146 C -1.38109 0.58547 1.93751 O -2.18605 0.11893 2.7163 H -3.65068 0.62519 0.52241 C -3.00601 1.46315 0.28632 C -1.75572 1.59495 0.90171 C -3.42697 2.41542 -0.63989 C -0.93303 2.69766 0.61483 C -2.61036 3.51555 -0.93001 C -1.37334 3.65474 -0.29462 H 0.01877 2.82754 1.12004 O -4.63433 2.27548 -1.25326 O -3.07487 4.42767 -1.83817 O -0.67155 4.7877 -0.6431 H 0.18225 4.81487 -0.19296 H -2.41854 5.13216 -1.948 H -4.76913 3.01896 -1.86047 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 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 16 16 16 1 16 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 0 0 0 0 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 16 1 1 1 12 1 12 1 1 AtmWgt= 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 0 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 16 1 12 16 1 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 1 0 1 0 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 12 12 1 16 16 16 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 0 0 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 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 51 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Fri Jun 20 07:18:04 2008, MaxMem= 6442450944 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Fri Jun 20 07:18:04 2008, MaxMem= 6442450944 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Fri Jun 20 07:18:05 2008, MaxMem= 6442450944 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C22H18O11 Framework group C1[X(C22H18O11)] Deg. of freedom 147 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.435386 -0.551789 -1.122599 2 6 0 4.229465 -1.245986 -1.149204 3 6 0 3.191655 -0.820738 -0.314623 4 6 0 3.319956 0.281567 0.542369 5 6 0 4.552342 0.948955 0.542889 6 6 0 5.612170 0.550586 -0.275256 7 6 0 2.174125 0.734701 1.414111 8 6 0 -0.201378 -2.111044 0.234104 9 6 0 -0.529336 -2.262235 -1.117945 10 6 0 -1.078296 -2.570377 1.225372 11 6 0 -1.736046 -2.865340 -1.476440 12 6 0 -2.295309 -3.138661 0.857547 13 6 0 -2.626050 -3.298929 -0.488510 14 8 0 -0.068423 0.224304 2.068339 15 8 0 2.023055 -1.527795 -0.405172 16 8 0 4.658606 2.027177 1.388500 17 1 0 5.540878 2.413919 1.319733 18 8 0 6.432191 -0.997234 -1.949980 19 1 0 7.224653 -0.456716 -1.837998 20 8 0 -2.050345 -3.015960 -2.797084 21 1 0 -2.921984 -3.434914 -2.862175 22 8 0 -3.810668 -3.863426 -0.894089 23 1 0 -4.344584 -4.057828 -0.108882 24 1 0 2.097272 1.827038 1.400430 25 1 0 2.345235 0.457118 2.462634 26 6 0 1.065575 -1.399497 0.657903 27 1 0 1.474219 -1.875289 1.560980 28 6 0 0.858513 0.104242 0.967066 29 1 0 0.458943 0.586933 0.071263 30 1 0 4.095605 -2.103872 -1.796596 31 1 0 6.557772 1.088665 -0.253501 32 1 0 0.145767 -1.931927 -1.897742 33 1 0 -0.839405 -2.446888 2.276926 34 8 0 -3.242888 -3.584797 1.754809 35 1 0 -3.112375 -3.155776 2.611461 36 6 0 -1.381093 0.585469 1.937512 37 8 0 -2.186051 0.118928 2.716296 38 1 0 -3.650676 0.625185 0.522405 39 6 0 -3.006013 1.463149 0.286316 40 6 0 -1.755717 1.594955 0.901711 41 6 0 -3.426965 2.415424 -0.639889 42 6 0 -0.933034 2.697665 0.614834 43 6 0 -2.610360 3.515546 -0.930011 44 6 0 -1.373340 3.654741 -0.294624 45 1 0 0.018771 2.827542 1.120042 46 8 0 -4.634329 2.275477 -1.253262 47 8 0 -3.074873 4.427675 -1.838170 48 8 0 -0.671545 4.787697 -0.643105 49 1 0 0.182246 4.814870 -0.192961 50 1 0 -2.418543 5.132159 -1.948005 51 1 0 -4.769127 3.018962 -1.860465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1409496 0.0945495 0.0695918 Leave Link 202 at Fri Jun 20 07:18:05 2008, MaxMem= 6442450944 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 702 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 07:18:05 2008, MaxMem= 6442450944 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 07:18:09 2008, MaxMem= 6442450944 cpu: 38.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 20 07:18:10 2008, MaxMem= 6442450944 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1677.44715009007 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Jun 20 07:18:13 2008, MaxMem= 6442450944 cpu: 25.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 442603 words used for storage of precomputed grid. IEnd= 2367342 IEndB= 2367342 NGot=6442450944 MDV=6440641203 LenX=6440641203 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -1676.16370583691 DIIS: error= 2.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1676.16370583691 IErMin= 1 ErrMin= 2.87D-02 ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.18D+00 BMatP= 1.18D+00 IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.162 Goal= None Shift= 0.000 GapD= 0.162 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.47D-03 MaxDP=3.02D-01 OVMax= 2.18D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.73D-03 CP: 1.01D+00 E= -1676.54298362665 Delta-E= -0.379277789743 Rises=F Damp=T DIIS: error= 5.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1676.54298362665 IErMin= 2 ErrMin= 5.32D-03 ErrMax= 5.32D-03 EMaxC= 1.00D-01 BMatC= 6.89D-02 BMatP= 1.18D+00 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-02 Coeff-Com: 0.830D-01 0.917D+00 Coeff-En: 0.163D+00 0.837D+00 Coeff: 0.873D-01 0.913D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=7.89D-04 MaxDP=5.16D-02 DE=-3.79D-01 OVMax= 1.49D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.04D-04 CP: 1.00D+00 7.96D-01 E= -1676.98700284603 Delta-E= -0.444019219376 Rises=F Damp=F DIIS: error= 8.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1676.98700284603 IErMin= 2 ErrMin= 5.32D-03 ErrMax= 8.96D-03 EMaxC= 1.00D-01 BMatC= 1.09D-01 BMatP= 6.89D-02 IDIUse=3 WtCom= 9.55D-02 WtEn= 9.04D-01 Coeff-Com: -0.241D-02 0.564D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D-03 0.539D-01 0.946D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=7.63D-02 DE=-4.44D-01 OVMax= 2.29D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 7.58D-04 CP: 1.01D+00 1.05D+00 -1.73D-01 E= -1676.64876506390 Delta-E= 0.338237782129 Rises=F Damp=F DIIS: error= 2.67D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1676.98700284603 IErMin= 2 ErrMin= 5.32D-03 ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 5.39D-01 BMatP= 6.89D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.773D+00 0.227D+00 Coeff: 0.000D+00 0.000D+00 0.773D+00 0.227D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.98D-04 MaxDP=4.98D-02 DE= 3.38D-01 OVMax= 1.11D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.53D-04 CP: 1.01D+00 8.90D-01 4.28D-01 4.04D-01 E= -1677.04597654118 Delta-E= -0.397211477278 Rises=F Damp=F DIIS: error= 4.96D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.04597654118 IErMin= 5 ErrMin= 4.96D-03 ErrMax= 4.96D-03 EMaxC= 1.00D-01 BMatC= 3.45D-02 BMatP= 6.89D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 Coeff-Com: 0.807D-02 0.151D-01 0.366D+00 0.134D-01 0.598D+00 Coeff-En: 0.000D+00 0.000D+00 0.291D+00 0.000D+00 0.709D+00 Coeff: 0.767D-02 0.143D-01 0.362D+00 0.128D-01 0.603D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=1.42D-02 DE=-3.97D-01 OVMax= 3.29D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 7.33D-05 CP: 1.00D+00 8.37D-01 6.25D-01 2.61D-01 5.60D-01 E= -1677.07268299217 Delta-E= -0.026706450998 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07268299217 IErMin= 6 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 3.45D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: 0.278D-02-0.426D-02 0.147D+00-0.344D-01 0.410D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D-02-0.420D-02 0.145D+00-0.339D-01 0.404D+00 0.486D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=3.10D-03 DE=-2.67D-02 OVMax= 1.04D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 8.45D-01 6.16D-01 2.59D-01 6.84D-01 CP: 5.43D-01 E= -1677.07354525836 Delta-E= -0.000862266184 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07354525836 IErMin= 7 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 9.31D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.116D-02-0.475D-03 0.706D-01-0.223D-01 0.209D+00 0.277D+00 Coeff-Com: 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.116D-02-0.474D-03 0.704D-01-0.222D-01 0.209D+00 0.277D+00 Coeff: 0.466D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=6.88D-04 DE=-8.62D-04 OVMax= 2.02D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 6.34D-06 CP: 1.00D+00 8.44D-01 6.21D-01 2.60D-01 6.85D-01 CP: 5.77D-01 5.22D-01 E= -1677.07359034244 Delta-E= -0.000045084082 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07359034244 IErMin= 8 ErrMin= 9.69D-05 ErrMax= 9.69D-05 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 5.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.194D-03 0.171D-01-0.675D-02 0.481D-01 0.601D-01 Coeff-Com: 0.227D+00 0.654D+00 Coeff: 0.403D-03-0.194D-03 0.171D-01-0.675D-02 0.481D-01 0.601D-01 Coeff: 0.227D+00 0.654D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=2.15D-04 DE=-4.51D-05 OVMax= 4.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -1677.07387951551 Delta-E= -0.000289173069 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07387951551 IErMin= 1 ErrMin= 6.63D-05 ErrMax= 6.63D-05 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=2.15D-04 DE=-2.89D-04 OVMax= 4.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 E= -1677.07388058867 Delta-E= -0.000001073164 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1677.07388058867 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D+00 0.531D+00 Coeff: 0.469D+00 0.531D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.76D-04 DE=-1.07D-06 OVMax= 4.52D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.00D+00 E= -1677.07388186275 Delta-E= -0.000001274072 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07388186275 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-01 0.360D+00 0.608D+00 Coeff: 0.320D-01 0.360D+00 0.608D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=7.17D-05 DE=-1.27D-06 OVMax= 1.71D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 1.01D+00 6.17D-01 E= -1677.07388240767 Delta-E= -0.000000544928 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07388240767 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 7.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-02 0.198D+00 0.388D+00 0.422D+00 Coeff: -0.803D-02 0.198D+00 0.388D+00 0.422D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=2.56D-05 DE=-5.45D-07 OVMax= 5.33D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.01D+00 6.43D-01 5.32D-01 E= -1677.07388247024 Delta-E= -0.000000062564 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07388247024 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 7.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.108D+00 0.214D+00 0.257D+00 0.428D+00 Coeff: -0.565D-02 0.108D+00 0.214D+00 0.257D+00 0.428D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=5.22D-06 DE=-6.26D-08 OVMax= 1.04D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 1.01D+00 6.50D-01 5.30D-01 7.95D-01 E= -1677.07388247181 Delta-E= -0.000000001577 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07388247181 IErMin= 6 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.330D-01 0.662D-01 0.859D-01 0.240D+00 0.577D+00 Coeff: -0.201D-02 0.330D-01 0.662D-01 0.859D-01 0.240D+00 0.577D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=1.74D-06 DE=-1.58D-09 OVMax= 4.40D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 1.01D+00 6.47D-01 5.31D-01 8.31D-01 CP: 8.15D-01 E= -1677.07388247175 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1677.07388247181 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03 0.235D-02 0.503D-02 0.102D-01 0.803D-01 0.361D+00 Coeff-Com: 0.542D+00 Coeff: -0.309D-03 0.235D-02 0.503D-02 0.102D-01 0.803D-01 0.361D+00 Coeff: 0.542D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=5.52D-07 DE= 6.18D-11 OVMax= 1.88D-06 SCF Done: E(RB+HF-LYP) = -1677.07388247 A.U. after 15 cycles Convg = 0.9897D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671205089244D+03 PE=-1.079653153394D+04 EE= 4.014818284228D+03 Leave Link 502 at Fri Jun 20 07:22:30 2008, MaxMem= 6442450944 cpu: 3545.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.13949967D+02 Leave Link 801 at Fri Jun 20 07:22:31 2008, MaxMem= 6442450944 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 07:22:49 2008, MaxMem= 6442450944 cpu: 55.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 07:22:50 2008, MaxMem= 6442450944 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 07:34:24 2008, MaxMem= 6442450944 cpu: 10681.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=T Direct CPHF calculation. Solving linear equations simultaneously. 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. MDV= 6442450483 using IRadAn= 2. Generate precomputed XC quadrature information. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 156 IRICut= 156 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 48.65% of shell-pairs survive. There are 156 degrees of freedom in the 1st order CPHF. 153 vectors were produced by pass 0. AX will form 153 AO Fock derivatives at one time. 153 vectors were produced by pass 1. 153 vectors were produced by pass 2. 153 vectors were produced by pass 3. 153 vectors were produced by pass 4. 153 vectors were produced by pass 5. 64 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 986 with in-core refinement. FullF1: Do perturbations 1 to 156. Isotropic polarizability for W= 0.000000 275.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 14:15:08 2008, MaxMem= 6442450944 cpu: 254955.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17568 -19.16951 -19.16282 -19.16088 -19.15397 Alpha occ. eigenvalues -- -19.15375 -19.15313 -19.15277 -19.14931 -19.13720 Alpha occ. eigenvalues -- -19.10312 -10.30571 -10.25541 -10.24886 -10.24819 Alpha occ. eigenvalues -- -10.24692 -10.24581 -10.24573 -10.24319 -10.24201 Alpha occ. eigenvalues -- -10.23260 -10.22834 -10.22540 -10.20009 -10.19256 Alpha occ. eigenvalues -- -10.18749 -10.18108 -10.18063 -10.17975 -10.17767 Alpha occ. eigenvalues -- -10.16623 -10.16355 -10.16077 -1.09963 -1.09839 Alpha occ. eigenvalues -- -1.07836 -1.07775 -1.07601 -1.07341 -1.06757 Alpha occ. eigenvalues -- -1.05950 -1.05756 -1.04042 -1.01914 -0.86991 Alpha occ. eigenvalues -- -0.86230 -0.85153 -0.81710 -0.78027 -0.77127 Alpha occ. eigenvalues -- -0.75968 -0.74776 -0.73842 -0.73673 -0.68242 Alpha occ. eigenvalues -- -0.67263 -0.66121 -0.65861 -0.64030 -0.63550 Alpha occ. eigenvalues -- -0.61671 -0.60389 -0.59645 -0.57511 -0.56984 Alpha occ. eigenvalues -- -0.56244 -0.55719 -0.54927 -0.53893 -0.52955 Alpha occ. eigenvalues -- -0.52684 -0.50858 -0.50180 -0.50013 -0.49721 Alpha occ. eigenvalues -- -0.48105 -0.47556 -0.46624 -0.46267 -0.45534 Alpha occ. eigenvalues -- -0.45116 -0.44776 -0.44292 -0.43860 -0.43573 Alpha occ. eigenvalues -- -0.42785 -0.42494 -0.41954 -0.41102 -0.40801 Alpha occ. eigenvalues -- -0.40728 -0.40386 -0.40006 -0.39755 -0.39621 Alpha occ. eigenvalues -- -0.39066 -0.38880 -0.38483 -0.37858 -0.37687 Alpha occ. eigenvalues -- -0.37233 -0.36815 -0.36279 -0.35762 -0.35357 Alpha occ. eigenvalues -- -0.35151 -0.34683 -0.34059 -0.32913 -0.31135 Alpha occ. eigenvalues -- -0.30198 -0.28714 -0.27784 -0.23884 -0.23011 Alpha occ. eigenvalues -- -0.22827 -0.22303 -0.21987 -0.20927 Alpha virt. eigenvalues -- -0.04464 -0.00588 -0.00261 -0.00004 0.00305 Alpha virt. eigenvalues -- 0.00768 0.01157 0.01693 0.02385 0.02431 Alpha virt. eigenvalues -- 0.03142 0.03575 0.05727 0.06063 0.07108 Alpha virt. eigenvalues -- 0.07962 0.08205 0.08591 0.09204 0.09596 Alpha virt. eigenvalues -- 0.10425 0.10715 0.11234 0.12208 0.13644 Alpha virt. eigenvalues -- 0.14703 0.15541 0.16043 0.16518 0.17467 Alpha virt. eigenvalues -- 0.17752 0.18060 0.19365 0.20743 0.21165 Alpha virt. eigenvalues -- 0.21792 0.22446 0.22743 0.23988 0.24124 Alpha virt. eigenvalues -- 0.24599 0.24971 0.25415 0.25951 0.27872 Alpha virt. eigenvalues -- 0.28778 0.29045 0.29349 0.29659 0.30382 Alpha virt. eigenvalues -- 0.30911 0.31439 0.31988 0.32590 0.33087 Alpha virt. eigenvalues -- 0.34071 0.34715 0.34973 0.35732 0.35817 Alpha virt. eigenvalues -- 0.36552 0.36880 0.37207 0.37943 0.38100 Alpha virt. eigenvalues -- 0.38499 0.39202 0.39297 0.39579 0.40534 Alpha virt. eigenvalues -- 0.40725 0.41201 0.41628 0.41801 0.42352 Alpha virt. eigenvalues -- 0.42735 0.42884 0.43187 0.43511 0.43815 Alpha virt. eigenvalues -- 0.44117 0.44467 0.44569 0.44737 0.45776 Alpha virt. eigenvalues -- 0.45947 0.46081 0.46390 0.46740 0.47495 Alpha virt. eigenvalues -- 0.48089 0.48218 0.48652 0.49153 0.49179 Alpha virt. eigenvalues -- 0.49614 0.50650 0.50892 0.51650 0.52178 Alpha virt. eigenvalues -- 0.52387 0.53501 0.53697 0.54393 0.54644 Alpha virt. eigenvalues -- 0.55675 0.56059 0.56487 0.57553 0.57664 Alpha virt. eigenvalues -- 0.58568 0.59919 0.59943 0.60687 0.60991 Alpha virt. eigenvalues -- 0.61528 0.62361 0.62512 0.63005 0.63531 Alpha virt. eigenvalues -- 0.64067 0.64295 0.64398 0.64912 0.65368 Alpha virt. eigenvalues -- 0.65924 0.66575 0.67427 0.67906 0.68313 Alpha virt. eigenvalues -- 0.68786 0.70599 0.70926 0.71749 0.72193 Alpha virt. eigenvalues -- 0.72300 0.73047 0.74275 0.75554 0.75925 Alpha virt. eigenvalues -- 0.76685 0.76866 0.77739 0.78418 0.78912 Alpha virt. eigenvalues -- 0.79059 0.79514 0.80460 0.81354 0.81862 Alpha virt. eigenvalues -- 0.82663 0.83141 0.83611 0.84068 0.84531 Alpha virt. eigenvalues -- 0.84627 0.85329 0.85520 0.86304 0.86682 Alpha virt. eigenvalues -- 0.87024 0.87750 0.88154 0.88674 0.89315 Alpha virt. eigenvalues -- 0.89581 0.89869 0.90365 0.91553 0.91892 Alpha virt. eigenvalues -- 0.92550 0.93205 0.93842 0.93936 0.95426 Alpha virt. eigenvalues -- 0.96214 0.96892 0.97287 0.98256 0.99210 Alpha virt. eigenvalues -- 0.99780 1.00395 1.00931 1.01178 1.01517 Alpha virt. eigenvalues -- 1.02340 1.03544 1.04220 1.05552 1.05754 Alpha virt. eigenvalues -- 1.06467 1.07202 1.08008 1.08534 1.09259 Alpha virt. eigenvalues -- 1.09512 1.10331 1.11623 1.12327 1.12760 Alpha virt. eigenvalues -- 1.12955 1.14016 1.14265 1.15139 1.16032 Alpha virt. eigenvalues -- 1.16936 1.17438 1.18003 1.19390 1.19464 Alpha virt. eigenvalues -- 1.20335 1.21329 1.21900 1.22812 1.23453 Alpha virt. eigenvalues -- 1.24057 1.25048 1.28083 1.28472 1.30692 Alpha virt. eigenvalues -- 1.32378 1.34273 1.35379 1.35831 1.37222 Alpha virt. eigenvalues -- 1.38021 1.38556 1.38928 1.39304 1.39771 Alpha virt. eigenvalues -- 1.40229 1.40834 1.41670 1.41775 1.43420 Alpha virt. eigenvalues -- 1.44381 1.45108 1.46259 1.46960 1.47168 Alpha virt. eigenvalues -- 1.47525 1.47839 1.48795 1.49325 1.49611 Alpha virt. eigenvalues -- 1.50444 1.51109 1.51821 1.52289 1.53206 Alpha virt. eigenvalues -- 1.53748 1.53901 1.54625 1.55218 1.55477 Alpha virt. eigenvalues -- 1.56287 1.56352 1.57078 1.57532 1.58206 Alpha virt. eigenvalues -- 1.58883 1.59396 1.59548 1.60027 1.60677 Alpha virt. eigenvalues -- 1.61293 1.61671 1.62161 1.63064 1.63996 Alpha virt. eigenvalues -- 1.64177 1.65109 1.66321 1.66499 1.67183 Alpha virt. eigenvalues -- 1.68123 1.68677 1.69733 1.70444 1.71200 Alpha virt. eigenvalues -- 1.72257 1.72319 1.73244 1.73610 1.73891 Alpha virt. eigenvalues -- 1.75811 1.76143 1.77165 1.77484 1.78595 Alpha virt. eigenvalues -- 1.79736 1.80399 1.81853 1.82509 1.83107 Alpha virt. eigenvalues -- 1.84356 1.84886 1.84994 1.86224 1.86397 Alpha virt. eigenvalues -- 1.87476 1.88842 1.89368 1.89724 1.90136 Alpha virt. eigenvalues -- 1.90510 1.90963 1.91715 1.92314 1.92703 Alpha virt. eigenvalues -- 1.93586 1.93911 1.94404 1.95059 1.95768 Alpha virt. eigenvalues -- 1.95847 1.96384 1.97260 1.97937 1.98597 Alpha virt. eigenvalues -- 1.98750 1.99324 1.99486 1.99869 2.00558 Alpha virt. eigenvalues -- 2.01798 2.01974 2.02274 2.03253 2.03755 Alpha virt. eigenvalues -- 2.05016 2.05407 2.07517 2.08602 2.10929 Alpha virt. eigenvalues -- 2.12999 2.14231 2.15476 2.16734 2.17468 Alpha virt. eigenvalues -- 2.18196 2.19883 2.20079 2.22700 2.23472 Alpha virt. eigenvalues -- 2.26190 2.26552 2.28289 2.28562 2.29066 Alpha virt. eigenvalues -- 2.30274 2.30645 2.31804 2.32640 2.34267 Alpha virt. eigenvalues -- 2.34703 2.36604 2.37539 2.39838 2.41795 Alpha virt. eigenvalues -- 2.42834 2.44568 2.45074 2.47590 2.49377 Alpha virt. eigenvalues -- 2.49561 2.49956 2.50622 2.51763 2.53084 Alpha virt. eigenvalues -- 2.53318 2.53869 2.54779 2.55944 2.56549 Alpha virt. eigenvalues -- 2.56876 2.58142 2.59172 2.60176 2.61705 Alpha virt. eigenvalues -- 2.62960 2.63520 2.64177 2.64362 2.65206 Alpha virt. eigenvalues -- 2.65813 2.65847 2.67254 2.67570 2.67635 Alpha virt. eigenvalues -- 2.68774 2.68985 2.69649 2.71217 2.71705 Alpha virt. eigenvalues -- 2.72667 2.72990 2.74043 2.75881 2.78108 Alpha virt. eigenvalues -- 2.80638 2.81331 2.81925 2.83897 2.85445 Alpha virt. eigenvalues -- 2.86335 2.87487 2.89380 2.90875 2.91530 Alpha virt. eigenvalues -- 2.92436 2.93149 2.93879 2.94729 2.95232 Alpha virt. eigenvalues -- 2.96069 2.96364 2.98266 2.98940 2.99713 Alpha virt. eigenvalues -- 3.01039 3.01465 3.03035 3.03774 3.04609 Alpha virt. eigenvalues -- 3.04890 3.05300 3.06808 3.06939 3.07519 Alpha virt. eigenvalues -- 3.07755 3.08121 3.08864 3.09359 3.10218 Alpha virt. eigenvalues -- 3.11339 3.12199 3.13310 3.13405 3.15137 Alpha virt. eigenvalues -- 3.15213 3.15598 3.16205 3.16627 3.17416 Alpha virt. eigenvalues -- 3.17648 3.18289 3.19536 3.19668 3.21109 Alpha virt. eigenvalues -- 3.21883 3.23215 3.24901 3.29205 3.30504 Alpha virt. eigenvalues -- 3.31545 3.32048 3.34462 3.34538 3.35258 Alpha virt. eigenvalues -- 3.36331 3.38789 3.38949 3.39821 3.40234 Alpha virt. eigenvalues -- 3.41753 3.42359 3.43188 3.43462 3.44929 Alpha virt. eigenvalues -- 3.46027 3.50361 3.52584 3.53428 3.55734 Alpha virt. eigenvalues -- 3.57421 3.59068 3.59500 3.59861 3.61324 Alpha virt. eigenvalues -- 3.65854 3.66708 3.68420 3.70187 3.72941 Alpha virt. eigenvalues -- 3.78875 3.82580 3.83049 3.84807 3.85401 Alpha virt. eigenvalues -- 3.86467 3.86498 3.87152 3.87815 3.94574 Alpha virt. eigenvalues -- 3.97078 3.99191 4.00756 4.01016 4.01375 Alpha virt. eigenvalues -- 4.02000 4.02507 4.06998 4.07278 4.08657 Alpha virt. eigenvalues -- 4.09975 4.10513 4.12927 4.16257 4.19336 Alpha virt. eigenvalues -- 4.23840 4.24808 4.31744 4.40187 4.73679 Alpha virt. eigenvalues -- 4.76636 4.79698 4.80118 4.81373 4.82539 Alpha virt. eigenvalues -- 4.83024 4.83394 4.85239 4.85706 4.87150 Alpha virt. eigenvalues -- 4.96172 4.99163 5.00231 5.06787 5.21376 Alpha virt. eigenvalues -- 5.29139 5.30125 5.31426 5.31875 5.32071 Alpha virt. eigenvalues -- 5.33121 5.34293 5.34372 5.35651 5.54269 Alpha virt. eigenvalues -- 5.61974 5.63358 5.67358 5.68477 5.68829 Alpha virt. eigenvalues -- 5.69669 5.74302 5.75218 5.78498 5.86157 Alpha virt. eigenvalues -- 23.40019 23.41630 23.43858 23.75708 23.77967 Alpha virt. eigenvalues -- 23.80802 23.85006 23.85234 23.87215 23.87395 Alpha virt. eigenvalues -- 23.88119 23.89707 23.92147 23.99875 24.03188 Alpha virt. eigenvalues -- 24.03534 24.05753 24.06210 24.08307 24.12554 Alpha virt. eigenvalues -- 24.13704 24.15527 49.84427 49.86745 49.88409 Alpha virt. eigenvalues -- 49.89727 49.90068 49.90599 49.91768 49.92840 Alpha virt. eigenvalues -- 49.94252 49.94809 50.01723 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.157644 2 C -0.097901 3 C 0.253756 4 C -0.208380 5 C 0.144865 6 C -0.136484 7 C -0.066670 8 C -0.186256 9 C -0.043647 10 C -0.065798 11 C 0.172608 12 C 0.157549 13 C 0.116679 14 O -0.349378 15 O -0.377600 16 O -0.375005 17 H 0.250666 18 O -0.364502 19 H 0.247051 20 O -0.368771 21 H 0.259026 22 O -0.407743 23 H 0.272502 24 H 0.117121 25 H 0.142341 26 C 0.130196 27 H 0.134455 28 C -0.003497 29 H 0.156148 30 H 0.114012 31 H 0.073810 32 H 0.104352 33 H 0.094207 34 O -0.421739 35 H 0.273277 36 C 0.423500 37 O -0.327954 38 H 0.115323 39 C -0.015143 40 C -0.222296 41 C 0.167283 42 C -0.056063 43 C 0.129688 44 C 0.142134 45 H 0.107306 46 O -0.359268 47 O -0.398106 48 O -0.412712 49 H 0.268653 50 H 0.276950 51 H 0.261809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157644 2 C 0.016111 3 C 0.253756 4 C -0.208380 5 C 0.144865 6 C -0.062673 7 C 0.192792 8 C -0.186256 9 C 0.060705 10 C 0.028409 11 C 0.172608 12 C 0.157549 13 C 0.116679 14 O -0.349378 15 O -0.377600 16 O -0.124339 17 H 0.000000 18 O -0.117451 19 H 0.000000 20 O -0.109744 21 H 0.000000 22 O -0.135241 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.264651 27 H 0.000000 28 C 0.152651 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.148462 35 H 0.000000 36 C 0.423500 37 O -0.327954 38 H 0.000000 39 C 0.100179 40 C -0.222296 41 C 0.167283 42 C 0.051243 43 C 0.129688 44 C 0.142134 45 H 0.000000 46 O -0.097460 47 O -0.121155 48 O -0.144059 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.782260 2 C -0.400351 3 C 0.833670 4 C -0.314379 5 C 0.699390 6 C -0.374695 7 C 0.108776 8 C 0.006331 9 C -0.178584 10 C -0.204177 11 C 0.531414 12 C 0.503052 13 C 0.346324 14 O -0.994502 15 O -0.966760 16 O -0.684387 17 H 0.283064 18 O -0.775286 19 H 0.294390 20 O -0.692694 21 H 0.317360 22 O -0.745993 23 H 0.338527 24 H -0.037166 25 H -0.025027 26 C 0.618592 27 H -0.066102 28 C 0.427610 29 H -0.009671 30 H 0.079203 31 H 0.013887 32 H 0.089209 33 H 0.072696 34 O -0.706983 35 H 0.318842 36 C 1.476858 37 O -0.853033 38 H 0.083538 39 C -0.094595 40 C -0.206207 41 C 0.516626 42 C -0.158981 43 C 0.401503 44 C 0.455834 45 H 0.064836 46 O -0.697759 47 O -0.760420 48 O -0.677857 49 H 0.298688 50 H 0.340719 51 H 0.322407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.782260 2 C -0.321148 3 C 0.833670 4 C -0.314379 5 C 0.699390 6 C -0.360808 7 C 0.046583 8 C 0.006331 9 C -0.089374 10 C -0.131481 11 C 0.531414 12 C 0.503052 13 C 0.346324 14 O -0.994502 15 O -0.966760 16 O -0.401323 17 H 0.000000 18 O -0.480895 19 H 0.000000 20 O -0.375334 21 H 0.000000 22 O -0.407467 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.552490 27 H 0.000000 28 C 0.417939 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.388141 35 H 0.000000 36 C 1.476858 37 O -0.853033 38 H 0.000000 39 C -0.011058 40 C -0.206207 41 C 0.516626 42 C -0.094145 43 C 0.401503 44 C 0.455834 45 H 0.000000 46 O -0.375352 47 O -0.419701 48 O -0.379169 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15589.2835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1859 Y= 5.3073 Z= 0.1724 Tot= 6.7616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.4056 YY= -170.0391 ZZ= -194.4819 XY= 20.6273 XZ= 7.0773 YZ= -11.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.5700 YY= 2.9364 ZZ= -21.5064 XY= 20.6273 XZ= 7.0773 YZ= -11.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 236.8733 YYY= 126.6886 ZZZ= -16.7747 XYY= -26.4150 XXY= 73.6864 XXZ= -25.1221 XZZ= -23.9625 YZZ= -0.7844 YYZ= -6.0585 XYZ= 23.1490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8449.2778 YYYY= -6234.5443 ZZZZ= -2144.8729 XXXY= 831.7179 XXXZ= -11.4777 YYYX= 145.4788 YYYZ= -144.3820 ZZZX= 96.2275 ZZZY= -134.1157 XXYY= -2667.3527 XXZZ= -2143.6181 YYZZ= -1351.7815 XXYZ= -105.5939 YYXZ= 128.1190 ZZXY= 62.5805 N-N= 3.433434278001D+03 E-N=-1.079653149708D+04 KE= 1.671205089244D+03 Exact polarizability: 345.633 42.077 248.965 -0.896 -3.612 233.002 Approx polarizability: 500.590 82.899 385.560 1.564 -9.867 428.668 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 14:15:12 2008, MaxMem= 6442450944 cpu: 20.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Jun 20 14:15:15 2008, MaxMem= 6442450944 cpu: 19.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jun 20 14:15:16 2008, MaxMem= 6442450944 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Jun 20 14:27:12 2008, MaxMem= 6442450944 cpu: 11334.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.64687531D+00 2.08803902D+00 6.78154806D-02 Polarizability= 3.45632900D+02 4.20765730D+01 2.48964683D+02 -8.95557138D-01-3.61157476D+00 2.33002085D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002607887 0.000023635 -0.001169977 2 6 0.000219988 0.001938651 0.001699400 3 6 -0.000386555 0.000210040 -0.000268582 4 6 0.001951827 -0.001294542 -0.001866599 5 6 0.001745601 0.001998650 0.001146880 6 6 -0.002732214 -0.001354799 0.000153545 7 6 0.000208893 0.000173159 0.000143488 8 6 -0.002058035 -0.000552617 -0.000192713 9 6 -0.000659584 -0.000354607 0.002103638 10 6 -0.000019639 -0.000067339 -0.002057606 11 6 -0.000688144 -0.000479201 -0.001382626 12 6 0.000518228 0.000602981 0.001130174 13 6 -0.000001811 0.000173537 0.001219604 14 8 -0.000195656 0.000271557 -0.000616905 15 8 0.001542847 0.000864916 0.000396260 16 8 0.001318781 -0.000862632 -0.001337202 17 1 -0.002955923 -0.002420017 -0.000784320 18 8 -0.000041317 0.001587516 0.001374288 19 1 -0.003853949 -0.001162184 0.000718740 20 8 -0.001543048 -0.000734676 0.001089206 21 1 0.003238626 0.001553134 0.002335753 22 8 -0.000893305 -0.000335854 0.001647839 23 1 0.003419984 0.001506441 -0.002016759 24 1 0.000262149 -0.001171194 -0.000140085 25 1 -0.000368278 0.000202383 -0.001262917 26 6 0.000408284 0.000035580 -0.000067862 27 1 -0.000573970 0.000555711 -0.001044363 28 6 -0.000790365 0.000010994 -0.000060709 29 1 0.000594598 -0.000618289 0.001009245 30 1 0.000172179 0.001214438 0.000898190 31 1 -0.001093732 -0.000607609 -0.000027347 32 1 -0.001010642 -0.000558626 0.001087595 33 1 -0.000499896 0.000279340 -0.001314594 34 8 0.000718626 0.001064782 0.001340976 35 1 0.000501021 -0.000784052 -0.004067515 36 6 -0.009053754 -0.004493683 0.008784363 37 8 0.009064480 0.004611450 -0.009468805 38 1 0.000894778 0.001275821 -0.000285193 39 6 0.001729187 0.001789574 0.000066456 40 6 0.000016221 0.000631005 -0.001325474 41 6 -0.001197702 0.000205118 -0.000701545 42 6 -0.002151579 -0.000585723 -0.000989179 43 6 0.001071034 0.000280114 0.000427356 44 6 0.001304042 0.000160332 0.000918863 45 1 -0.001167443 -0.000189924 -0.000569433 46 8 0.000715396 0.001685942 -0.000798096 47 8 0.001328664 0.001277979 -0.000138322 48 8 0.001124952 -0.000528254 0.000937920 49 1 -0.003634698 -0.001382164 -0.001165713 50 1 -0.001463452 -0.003564761 0.001646838 51 1 0.002356414 -0.002082031 0.002843822 ------------------------------------------------------------------- Cartesian Forces: Max 0.009468805 RMS 0.002054499 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.002608( 1) 0.000024( 52) -0.001170( 103) 2 C 0.000220( 2) 0.001939( 53) 0.001699( 104) 3 C -0.000387( 3) 0.000210( 54) -0.000269( 105) 4 C 0.001952( 4) -0.001295( 55) -0.001867( 106) 5 C 0.001746( 5) 0.001999( 56) 0.001147( 107) 6 C -0.002732( 6) -0.001355( 57) 0.000154( 108) 7 C 0.000209( 7) 0.000173( 58) 0.000143( 109) 8 C -0.002058( 8) -0.000553( 59) -0.000193( 110) 9 C -0.000660( 9) -0.000355( 60) 0.002104( 111) 10 C -0.000020( 10) -0.000067( 61) -0.002058( 112) 11 C -0.000688( 11) -0.000479( 62) -0.001383( 113) 12 C 0.000518( 12) 0.000603( 63) 0.001130( 114) 13 C -0.000002( 13) 0.000174( 64) 0.001220( 115) 14 O -0.000196( 14) 0.000272( 65) -0.000617( 116) 15 O 0.001543( 15) 0.000865( 66) 0.000396( 117) 16 O 0.001319( 16) -0.000863( 67) -0.001337( 118) 17 H -0.002956( 17) -0.002420( 68) -0.000784( 119) 18 O -0.000041( 18) 0.001588( 69) 0.001374( 120) 19 H -0.003854( 19) -0.001162( 70) 0.000719( 121) 20 O -0.001543( 20) -0.000735( 71) 0.001089( 122) 21 H 0.003239( 21) 0.001553( 72) 0.002336( 123) 22 O -0.000893( 22) -0.000336( 73) 0.001648( 124) 23 H 0.003420( 23) 0.001506( 74) -0.002017( 125) 24 H 0.000262( 24) -0.001171( 75) -0.000140( 126) 25 H -0.000368( 25) 0.000202( 76) -0.001263( 127) 26 C 0.000408( 26) 0.000036( 77) -0.000068( 128) 27 H -0.000574( 27) 0.000556( 78) -0.001044( 129) 28 C -0.000790( 28) 0.000011( 79) -0.000061( 130) 29 H 0.000595( 29) -0.000618( 80) 0.001009( 131) 30 H 0.000172( 30) 0.001214( 81) 0.000898( 132) 31 H -0.001094( 31) -0.000608( 82) -0.000027( 133) 32 H -0.001011( 32) -0.000559( 83) 0.001088( 134) 33 H -0.000500( 33) 0.000279( 84) -0.001315( 135) 34 O 0.000719( 34) 0.001065( 85) 0.001341( 136) 35 H 0.000501( 35) -0.000784( 86) -0.004068( 137) 36 C -0.009054( 36) -0.004494( 87) 0.008784( 138) 37 O 0.009064( 37) 0.004611( 88) -0.009469( 139) 38 H 0.000895( 38) 0.001276( 89) -0.000285( 140) 39 C 0.001729( 39) 0.001790( 90) 0.000066( 141) 40 C 0.000016( 40) 0.000631( 91) -0.001325( 142) 41 C -0.001198( 41) 0.000205( 92) -0.000702( 143) 42 C -0.002152( 42) -0.000586( 93) -0.000989( 144) 43 C 0.001071( 43) 0.000280( 94) 0.000427( 145) 44 C 0.001304( 44) 0.000160( 95) 0.000919( 146) 45 H -0.001167( 45) -0.000190( 96) -0.000569( 147) 46 O 0.000715( 46) 0.001686( 97) -0.000798( 148) 47 O 0.001329( 47) 0.001278( 98) -0.000138( 149) 48 O 0.001125( 48) -0.000528( 99) 0.000938( 150) 49 H -0.003635( 49) -0.001382( 100) -0.001166( 151) 50 H -0.001463( 50) -0.003565( 101) 0.001647( 152) 51 H 0.002356( 51) -0.002082( 102) 0.002844( 153) ------------------------------------------------------------------------ Internal Forces: Max 0.009468805 RMS 0.002054499 Leave Link 716 at Fri Jun 20 14:27:13 2008, MaxMem= 6442450944 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Leave Link 106 at Fri Jun 20 14:27:17 2008, MaxMem= 6442450944 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 14:27:17 2008, MaxMem= 6442450944 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 14:27:21 2008, MaxMem= 6442450944 cpu: 36.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 14:27:22 2008, MaxMem= 6442450944 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 14:27:25 2008, MaxMem= 6442450944 cpu: 26.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.07077032718 DIIS: error= 5.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07077032718 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 5.97D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=4.61D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -1677.07099676292 Delta-E= -0.000226435732 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1677.07099676292 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 8.56D-04 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: 0.562D+00 0.438D+00 Coeff-En: 0.331D+00 0.669D+00 Coeff: 0.390D+00 0.610D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=4.16D-03 DE=-2.26D-04 OVMax= 9.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-05 CP: 1.00D+00 6.78D-01 E= -1677.07111307495 Delta-E= -0.000116312031 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07111307495 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: 0.178D+00 0.428D+00 0.394D+00 Coeff-En: 0.000D+00 0.431D+00 0.569D+00 Coeff: 0.498D-01 0.430D+00 0.520D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.37D-03 DE=-1.16D-04 OVMax= 4.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 7.29D-01 5.17D-01 E= -1677.07136926100 Delta-E= -0.000256186053 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07136926100 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.626D-01 0.236D+00 0.301D+00 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.282D-01 0.972D+00 Coeff: 0.625D-01 0.235D+00 0.301D+00 0.402D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=3.88D-04 DE=-2.56D-04 OVMax= 8.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 7.42D-01 5.79D-01 5.48D-01 E= -1677.07138670772 Delta-E= -0.000017446716 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07138670772 IErMin= 5 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.819D-01 0.131D+00 0.277D+00 0.500D+00 Coeff: 0.103D-01 0.819D-01 0.131D+00 0.277D+00 0.500D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.10D-04 DE=-1.74D-05 OVMax= 2.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 7.41D-01 5.84D-01 5.93D-01 6.13D-01 E= -1677.07138799418 Delta-E= -0.000001286467 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07138799418 IErMin= 6 ErrMin= 8.33D-06 ErrMax= 8.33D-06 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03 0.196D-01 0.342D-01 0.935D-01 0.248D+00 0.604D+00 Coeff: 0.449D-03 0.196D-01 0.342D-01 0.935D-01 0.248D+00 0.604D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=2.49D-05 DE=-1.29D-06 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 7.41D-01 5.80D-01 6.05D-01 6.76D-01 CP: 7.48D-01 E= -1677.07138806738 Delta-E= -0.000000073203 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07138806738 IErMin= 7 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03 0.282D-02 0.558D-02 0.205D-01 0.769D-01 0.305D+00 Coeff-Com: 0.590D+00 Coeff: -0.432D-03 0.282D-02 0.558D-02 0.205D-01 0.769D-01 0.305D+00 Coeff: 0.590D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.21D-06 DE=-7.32D-08 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 7.41D-01 5.80D-01 6.04D-01 6.76D-01 CP: 7.55D-01 7.57D-01 E= -1677.07138807317 Delta-E= -0.000000005782 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07138807317 IErMin= 8 ErrMin= 8.99D-07 ErrMax= 8.99D-07 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 7.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03-0.254D-03 0.449D-04 0.184D-02 0.159D-01 0.105D+00 Coeff-Com: 0.329D+00 0.549D+00 Coeff: -0.247D-03-0.254D-03 0.449D-04 0.184D-02 0.159D-01 0.105D+00 Coeff: 0.329D+00 0.549D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=2.35D-06 DE=-5.78D-09 OVMax= 8.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 7.41D-01 5.81D-01 6.04D-01 6.77D-01 CP: 7.75D-01 7.56D-01 6.31D-01 E= -1677.07138807403 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07138807403 IErMin= 9 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 8.95D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-04-0.334D-03-0.289D-03-0.640D-03 0.163D-02 0.287D-01 Coeff-Com: 0.121D+00 0.281D+00 0.569D+00 Coeff: -0.800D-04-0.334D-03-0.289D-03-0.640D-03 0.163D-02 0.287D-01 Coeff: 0.121D+00 0.281D+00 0.569D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=7.86D-07 DE=-8.62D-10 OVMax= 3.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 7.41D-01 5.81D-01 6.04D-01 6.78D-01 CP: 7.76D-01 7.66D-01 6.75D-01 6.25D-01 E= -1677.07138807423 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1677.07138807423 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 8.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04-0.199D-03-0.176D-03-0.586D-03-0.972D-03 0.415D-02 Coeff-Com: 0.308D-01 0.964D-01 0.342D+00 0.528D+00 Coeff: -0.289D-04-0.199D-03-0.176D-03-0.586D-03-0.972D-03 0.415D-02 Coeff: 0.308D-01 0.964D-01 0.342D+00 0.528D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=3.05D-07 DE=-2.06D-10 OVMax= 1.24D-06 SCF Done: E(RB+HF-LYP) = -1677.07138807 A.U. after 10 cycles Convg = 0.6736D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671202051013D+03 PE=-1.079645264102D+04 EE= 4.014744923937D+03 Leave Link 502 at Fri Jun 20 14:30:54 2008, MaxMem= 6442450944 cpu: 2918.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.13557977D+02 Leave Link 801 at Fri Jun 20 14:30:54 2008, MaxMem= 6442450944 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 14:31:15 2008, MaxMem= 6442450944 cpu: 70.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 14:31:30 2008, MaxMem= 6442450944 cpu: 19.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 14:43:38 2008, MaxMem= 6442450944 cpu: 10804.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 3 vectors were produced by pass 24. 1 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.346722D+03 2 0.426464D+02 0.249348D+03 3 -0.511930D+00 -0.380868D+01 0.233226D+03 Isotropic polarizability for W= 0.000000 276.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 15:04:29 2008, MaxMem= 6442450944 cpu: 17053.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17600 -19.17181 -19.17026 -19.16208 -19.16043 Alpha occ. eigenvalues -- -19.15980 -19.14630 -19.14331 -19.14195 -19.13219 Alpha occ. eigenvalues -- -19.09915 -10.30188 -10.26106 -10.25902 -10.25242 Alpha occ. eigenvalues -- -10.24997 -10.24785 -10.24586 -10.24170 -10.23974 Alpha occ. eigenvalues -- -10.22821 -10.22442 -10.22080 -10.19464 -10.19351 Alpha occ. eigenvalues -- -10.19137 -10.19024 -10.18775 -10.17860 -10.17560 Alpha occ. eigenvalues -- -10.17441 -10.16318 -10.15833 -1.09678 -1.09360 Alpha occ. eigenvalues -- -1.08866 -1.08397 -1.08011 -1.07189 -1.07112 Alpha occ. eigenvalues -- -1.05164 -1.05076 -1.03410 -1.01618 -0.87232 Alpha occ. eigenvalues -- -0.86407 -0.85070 -0.82135 -0.78626 -0.76616 Alpha occ. eigenvalues -- -0.75804 -0.75345 -0.73897 -0.73468 -0.68594 Alpha occ. eigenvalues -- -0.67700 -0.65902 -0.65477 -0.64513 -0.63396 Alpha occ. eigenvalues -- -0.61870 -0.60298 -0.59740 -0.57595 -0.57145 Alpha occ. eigenvalues -- -0.56327 -0.55836 -0.55286 -0.53819 -0.52476 Alpha occ. eigenvalues -- -0.52070 -0.51044 -0.50519 -0.50231 -0.49735 Alpha occ. eigenvalues -- -0.48589 -0.47505 -0.46764 -0.46126 -0.45502 Alpha occ. eigenvalues -- -0.45155 -0.44660 -0.44347 -0.43792 -0.43606 Alpha occ. eigenvalues -- -0.43323 -0.42369 -0.42167 -0.41810 -0.41421 Alpha occ. eigenvalues -- -0.40535 -0.40363 -0.40082 -0.39967 -0.39537 Alpha occ. eigenvalues -- -0.39241 -0.38710 -0.38404 -0.37594 -0.37359 Alpha occ. eigenvalues -- -0.37077 -0.36540 -0.36391 -0.35564 -0.35287 Alpha occ. eigenvalues -- -0.34836 -0.34625 -0.34086 -0.32450 -0.31075 Alpha occ. eigenvalues -- -0.30794 -0.29064 -0.27408 -0.23958 -0.23515 Alpha occ. eigenvalues -- -0.23277 -0.22302 -0.21601 -0.20487 Alpha virt. eigenvalues -- -0.03965 -0.01295 -0.00887 -0.00220 0.00040 Alpha virt. eigenvalues -- 0.00257 0.00482 0.00902 0.01497 0.03207 Alpha virt. eigenvalues -- 0.03504 0.04032 0.05776 0.06474 0.06837 Alpha virt. eigenvalues -- 0.07218 0.08107 0.08969 0.09403 0.09587 Alpha virt. eigenvalues -- 0.10309 0.10837 0.11325 0.11987 0.13584 Alpha virt. eigenvalues -- 0.14470 0.15670 0.15910 0.16210 0.17347 Alpha virt. eigenvalues -- 0.17775 0.18311 0.18723 0.20290 0.20817 Alpha virt. eigenvalues -- 0.21445 0.22600 0.23067 0.23415 0.24068 Alpha virt. eigenvalues -- 0.24170 0.24621 0.25583 0.26096 0.27735 Alpha virt. eigenvalues -- 0.28495 0.29090 0.29434 0.29552 0.30702 Alpha virt. eigenvalues -- 0.31287 0.31770 0.32361 0.32700 0.33321 Alpha virt. eigenvalues -- 0.33557 0.34325 0.34723 0.34917 0.35260 Alpha virt. eigenvalues -- 0.36226 0.36468 0.37130 0.37392 0.38318 Alpha virt. eigenvalues -- 0.38644 0.38718 0.39526 0.39881 0.40191 Alpha virt. eigenvalues -- 0.40841 0.41041 0.41489 0.41961 0.42264 Alpha virt. eigenvalues -- 0.42549 0.42793 0.42964 0.43366 0.43744 Alpha virt. eigenvalues -- 0.43962 0.44039 0.44599 0.44672 0.45784 Alpha virt. eigenvalues -- 0.46028 0.46255 0.46380 0.46870 0.47279 Alpha virt. eigenvalues -- 0.47741 0.48498 0.48701 0.49306 0.49430 Alpha virt. eigenvalues -- 0.49888 0.50512 0.50717 0.52042 0.52190 Alpha virt. eigenvalues -- 0.52500 0.53270 0.53897 0.54213 0.54640 Alpha virt. eigenvalues -- 0.55625 0.55849 0.56538 0.56984 0.57711 Alpha virt. eigenvalues -- 0.58375 0.58815 0.60021 0.60530 0.60642 Alpha virt. eigenvalues -- 0.61628 0.62170 0.62359 0.62946 0.63274 Alpha virt. eigenvalues -- 0.63997 0.64155 0.64363 0.64559 0.65204 Alpha virt. eigenvalues -- 0.65973 0.66122 0.67205 0.68034 0.68378 Alpha virt. eigenvalues -- 0.68789 0.70590 0.71032 0.71325 0.71396 Alpha virt. eigenvalues -- 0.72439 0.72983 0.74425 0.75293 0.76099 Alpha virt. eigenvalues -- 0.76415 0.77395 0.77475 0.78201 0.78715 Alpha virt. eigenvalues -- 0.79511 0.79941 0.80599 0.81338 0.81896 Alpha virt. eigenvalues -- 0.82422 0.82603 0.83277 0.84280 0.84563 Alpha virt. eigenvalues -- 0.84907 0.85127 0.85586 0.86134 0.86607 Alpha virt. eigenvalues -- 0.86709 0.87118 0.88382 0.88702 0.89391 Alpha virt. eigenvalues -- 0.90100 0.90314 0.90580 0.92033 0.92193 Alpha virt. eigenvalues -- 0.92386 0.93598 0.94121 0.94384 0.95013 Alpha virt. eigenvalues -- 0.95903 0.97085 0.97277 0.98253 0.98756 Alpha virt. eigenvalues -- 0.99629 1.00548 1.01123 1.01440 1.01911 Alpha virt. eigenvalues -- 1.02633 1.03280 1.04193 1.04737 1.05590 Alpha virt. eigenvalues -- 1.06271 1.06413 1.08176 1.08537 1.08869 Alpha virt. eigenvalues -- 1.09707 1.10265 1.11779 1.12365 1.12793 Alpha virt. eigenvalues -- 1.13308 1.14539 1.14545 1.15037 1.15615 Alpha virt. eigenvalues -- 1.17003 1.17608 1.17954 1.19391 1.19704 Alpha virt. eigenvalues -- 1.20026 1.21522 1.21703 1.22636 1.23547 Alpha virt. eigenvalues -- 1.24353 1.24859 1.27995 1.28110 1.30447 Alpha virt. eigenvalues -- 1.31823 1.34042 1.35605 1.35922 1.36963 Alpha virt. eigenvalues -- 1.37310 1.37911 1.38654 1.39136 1.39544 Alpha virt. eigenvalues -- 1.41126 1.41307 1.41712 1.42448 1.42706 Alpha virt. eigenvalues -- 1.44320 1.45129 1.46318 1.46460 1.46832 Alpha virt. eigenvalues -- 1.47425 1.47893 1.48854 1.49000 1.49378 Alpha virt. eigenvalues -- 1.49916 1.50899 1.51586 1.52268 1.52969 Alpha virt. eigenvalues -- 1.53954 1.54173 1.54533 1.55273 1.55582 Alpha virt. eigenvalues -- 1.55879 1.56300 1.57118 1.57321 1.57903 Alpha virt. eigenvalues -- 1.58555 1.58852 1.59331 1.60078 1.60441 Alpha virt. eigenvalues -- 1.61377 1.61538 1.62335 1.63338 1.64069 Alpha virt. eigenvalues -- 1.64460 1.65291 1.66203 1.66890 1.67326 Alpha virt. eigenvalues -- 1.67917 1.68930 1.70062 1.70627 1.70869 Alpha virt. eigenvalues -- 1.72119 1.72615 1.73005 1.73559 1.74109 Alpha virt. eigenvalues -- 1.75339 1.75874 1.77110 1.77809 1.78021 Alpha virt. eigenvalues -- 1.79430 1.80371 1.81619 1.82688 1.83475 Alpha virt. eigenvalues -- 1.84019 1.85038 1.85488 1.85794 1.86261 Alpha virt. eigenvalues -- 1.87471 1.88281 1.88407 1.89199 1.89913 Alpha virt. eigenvalues -- 1.90610 1.91000 1.91839 1.92100 1.92691 Alpha virt. eigenvalues -- 1.93266 1.94141 1.94314 1.94413 1.95671 Alpha virt. eigenvalues -- 1.96020 1.96372 1.96922 1.97504 1.97973 Alpha virt. eigenvalues -- 1.98679 1.99190 1.99495 1.99947 2.00944 Alpha virt. eigenvalues -- 2.01727 2.02012 2.02645 2.03534 2.03881 Alpha virt. eigenvalues -- 2.04433 2.04636 2.07317 2.08673 2.10975 Alpha virt. eigenvalues -- 2.13114 2.14177 2.15421 2.16965 2.17875 Alpha virt. eigenvalues -- 2.18126 2.19341 2.20145 2.22489 2.23354 Alpha virt. eigenvalues -- 2.26152 2.26903 2.27752 2.28785 2.29356 Alpha virt. eigenvalues -- 2.30071 2.30895 2.31799 2.32266 2.33682 Alpha virt. eigenvalues -- 2.34817 2.36896 2.37438 2.40393 2.41002 Alpha virt. eigenvalues -- 2.42783 2.43956 2.44483 2.47096 2.48821 Alpha virt. eigenvalues -- 2.49697 2.50027 2.50922 2.52094 2.52390 Alpha virt. eigenvalues -- 2.53467 2.53797 2.54167 2.55774 2.56613 Alpha virt. eigenvalues -- 2.56967 2.58170 2.58717 2.58927 2.61588 Alpha virt. eigenvalues -- 2.62281 2.63773 2.64286 2.64449 2.64936 Alpha virt. eigenvalues -- 2.65064 2.65631 2.66449 2.67547 2.67891 Alpha virt. eigenvalues -- 2.68521 2.69161 2.69802 2.71310 2.71481 Alpha virt. eigenvalues -- 2.72713 2.73423 2.74122 2.76011 2.78336 Alpha virt. eigenvalues -- 2.80303 2.80698 2.81796 2.83876 2.85364 Alpha virt. eigenvalues -- 2.86454 2.87744 2.88833 2.90714 2.91753 Alpha virt. eigenvalues -- 2.92972 2.93354 2.94038 2.94936 2.94998 Alpha virt. eigenvalues -- 2.95663 2.96758 2.97979 2.98559 2.99536 Alpha virt. eigenvalues -- 3.01401 3.01838 3.02832 3.03820 3.03854 Alpha virt. eigenvalues -- 3.05171 3.05589 3.06218 3.07058 3.07543 Alpha virt. eigenvalues -- 3.07794 3.08086 3.08954 3.09806 3.10587 Alpha virt. eigenvalues -- 3.11069 3.12009 3.12981 3.14106 3.14788 Alpha virt. eigenvalues -- 3.15069 3.15500 3.15803 3.16201 3.17085 Alpha virt. eigenvalues -- 3.18079 3.18489 3.19460 3.20426 3.21429 Alpha virt. eigenvalues -- 3.21846 3.23131 3.24663 3.29023 3.29970 Alpha virt. eigenvalues -- 3.31799 3.32543 3.34078 3.35117 3.35252 Alpha virt. eigenvalues -- 3.36648 3.38378 3.39261 3.39488 3.40323 Alpha virt. eigenvalues -- 3.41932 3.42578 3.42741 3.43707 3.44651 Alpha virt. eigenvalues -- 3.45819 3.50816 3.52290 3.53058 3.56128 Alpha virt. eigenvalues -- 3.58017 3.58658 3.59556 3.59797 3.60136 Alpha virt. eigenvalues -- 3.66210 3.67268 3.68861 3.70591 3.72012 Alpha virt. eigenvalues -- 3.78256 3.83136 3.83252 3.83772 3.84145 Alpha virt. eigenvalues -- 3.87127 3.87249 3.87796 3.88438 3.94574 Alpha virt. eigenvalues -- 3.97093 3.99612 3.99729 4.00369 4.01553 Alpha virt. eigenvalues -- 4.02172 4.03079 4.07014 4.07345 4.07984 Alpha virt. eigenvalues -- 4.10264 4.10790 4.13173 4.15809 4.19183 Alpha virt. eigenvalues -- 4.23280 4.25105 4.31414 4.39620 4.74344 Alpha virt. eigenvalues -- 4.77312 4.78080 4.80016 4.80823 4.81825 Alpha virt. eigenvalues -- 4.83170 4.83969 4.86016 4.86078 4.87807 Alpha virt. eigenvalues -- 4.96565 4.98620 5.00507 5.06920 5.21503 Alpha virt. eigenvalues -- 5.28284 5.30074 5.30861 5.32416 5.32814 Alpha virt. eigenvalues -- 5.33794 5.34356 5.34885 5.35121 5.54600 Alpha virt. eigenvalues -- 5.62680 5.64033 5.66038 5.67229 5.69062 Alpha virt. eigenvalues -- 5.70275 5.75141 5.75835 5.77970 5.86178 Alpha virt. eigenvalues -- 23.40370 23.40716 23.44187 23.75496 23.77817 Alpha virt. eigenvalues -- 23.81125 23.83780 23.85837 23.86234 23.87809 Alpha virt. eigenvalues -- 23.88492 23.89205 23.92332 24.00485 24.02157 Alpha virt. eigenvalues -- 24.03824 24.04935 24.06335 24.08612 24.12484 Alpha virt. eigenvalues -- 24.13156 24.15812 49.85045 49.87064 49.87403 Alpha virt. eigenvalues -- 49.89005 49.90202 49.90441 49.92321 49.93685 Alpha virt. eigenvalues -- 49.93856 49.95188 50.02055 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.156115 2 C -0.097924 3 C 0.255968 4 C -0.205886 5 C 0.143837 6 C -0.141532 7 C -0.068017 8 C -0.186242 9 C -0.046190 10 C -0.067485 11 C 0.173618 12 C 0.158175 13 C 0.120154 14 O -0.351539 15 O -0.375350 16 O -0.372259 17 H 0.245680 18 O -0.367865 19 H 0.241174 20 O -0.370029 21 H 0.263312 22 O -0.403027 23 H 0.277059 24 H 0.118361 25 H 0.141075 26 C 0.127257 27 H 0.131660 28 C -0.000083 29 H 0.158362 30 H 0.113736 31 H 0.063895 32 H 0.099462 33 H 0.092714 34 O -0.416424 35 H 0.274509 36 C 0.421835 37 O -0.322144 38 H 0.120535 39 C -0.012446 40 C -0.222866 41 C 0.169100 42 C -0.059802 43 C 0.130682 44 C 0.140566 45 H 0.101457 46 O -0.352332 47 O -0.392717 48 O -0.412543 49 H 0.264092 50 H 0.275491 51 H 0.264819 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156115 2 C 0.015812 3 C 0.255968 4 C -0.205886 5 C 0.143837 6 C -0.077638 7 C 0.191419 8 C -0.186242 9 C 0.053272 10 C 0.025230 11 C 0.173618 12 C 0.158175 13 C 0.120154 14 O -0.351539 15 O -0.375350 16 O -0.126578 17 H 0.000000 18 O -0.126691 19 H 0.000000 20 O -0.106718 21 H 0.000000 22 O -0.125968 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.258917 27 H 0.000000 28 C 0.158279 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.141915 35 H 0.000000 36 C 0.421835 37 O -0.322144 38 H 0.000000 39 C 0.108089 40 C -0.222866 41 C 0.169100 42 C 0.041655 43 C 0.130682 44 C 0.140566 45 H 0.000000 46 O -0.087512 47 O -0.117225 48 O -0.148451 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.773447 2 C -0.397868 3 C 0.837359 4 C -0.309197 5 C 0.698201 6 C -0.377241 7 C 0.102626 8 C -0.006102 9 C -0.176503 10 C -0.201724 11 C 0.529338 12 C 0.503630 13 C 0.353123 14 O -0.995187 15 O -0.969823 16 O -0.679883 17 H 0.276190 18 O -0.774197 19 H 0.285259 20 O -0.694020 21 H 0.322152 22 O -0.744902 23 H 0.344214 24 H -0.034405 25 H -0.024245 26 C 0.630353 27 H -0.069111 28 C 0.420799 29 H -0.005521 30 H 0.078780 31 H 0.004363 32 H 0.084952 33 H 0.071688 34 O -0.703278 35 H 0.321072 36 C 1.481100 37 O -0.846669 38 H 0.086775 39 C -0.090978 40 C -0.213219 41 C 0.519887 42 C -0.160278 43 C 0.404358 44 C 0.452668 45 H 0.058713 46 O -0.693770 47 O -0.756926 48 O -0.675633 49 H 0.293102 50 H 0.339819 51 H 0.326713 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.773447 2 C -0.319088 3 C 0.837359 4 C -0.309197 5 C 0.698201 6 C -0.372879 7 C 0.043977 8 C -0.006102 9 C -0.091550 10 C -0.130037 11 C 0.529338 12 C 0.503630 13 C 0.353123 14 O -0.995187 15 O -0.969823 16 O -0.403693 17 H 0.000000 18 O -0.488937 19 H 0.000000 20 O -0.371868 21 H 0.000000 22 O -0.400689 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.561242 27 H 0.000000 28 C 0.415278 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.382206 35 H 0.000000 36 C 1.481100 37 O -0.846669 38 H 0.000000 39 C -0.004203 40 C -0.213219 41 C 0.519887 42 C -0.101564 43 C 0.404358 44 C 0.452668 45 H 0.000000 46 O -0.367057 47 O -0.417108 48 O -0.382532 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15590.0580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5233 Y= 5.1038 Z= 0.1758 Tot= 5.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.3117 YY= -169.3145 ZZ= -194.3422 XY= 20.7219 XZ= 7.8112 YZ= -11.4131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0111 YY= 4.0083 ZZ= -21.0194 XY= 20.7219 XZ= 7.8112 YZ= -11.4131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.1130 YYY= 122.2228 ZZZ= -16.5484 XYY= -36.7387 XXY= 72.1618 XXZ= -22.7786 XZZ= -28.4110 YZZ= -1.0520 YYZ= -7.2261 XYZ= 23.3778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8633.0575 YYYY= -6222.0372 ZZZZ= -2142.8092 XXXY= 825.6150 XXXZ= 25.6096 YYYX= 150.4324 YYYZ= -147.5629 ZZZX= 99.2313 ZZZY= -135.2893 XXYY= -2642.7483 XXZZ= -2147.3701 YYZZ= -1348.2259 XXYZ= -115.0274 YYXZ= 133.4068 ZZXY= 64.1633 N-N= 3.433434278001D+03 E-N=-1.079645269257D+04 KE= 1.671202051013D+03 Exact polarizability: 346.722 42.646 249.348 -0.512 -3.809 233.226 Approx polarizability: 502.633 84.190 386.348 2.538 -10.447 429.346 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 15:04:33 2008, MaxMem= 6442450944 cpu: 15.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 9.92739158D-01 2.00799207D+00 6.91458269D-02 Polarizability= 3.46722384D+02 4.26464283D+01 2.49347691D+02 -5.11930481D-01-3.80867774D+00 2.33225717D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149594 0.000288305 0.000074771 2 6 0.001720530 0.002160479 0.001308295 3 6 -0.003477425 -0.001025345 -0.000227280 4 6 0.002698588 -0.000716250 -0.001355221 5 6 0.000536211 0.001314152 0.001076181 6 6 -0.002098401 -0.001622325 -0.000140533 7 6 -0.000001781 0.000487878 0.000164986 8 6 -0.001974349 -0.000756679 -0.000130882 9 6 -0.000390081 -0.000254978 0.002105381 10 6 0.000498377 0.000003573 -0.001945096 11 6 -0.000987297 -0.000588910 -0.002303330 12 6 -0.000587292 0.000179862 0.002311184 13 6 -0.001906048 -0.000731666 0.000649045 14 8 0.003423190 -0.000452932 -0.000892562 15 8 0.005337553 0.001779031 -0.000168057 16 8 0.001938994 -0.000344240 -0.000868904 17 1 -0.003285692 -0.002537038 -0.001014362 18 8 0.002277645 0.000810483 -0.000018872 19 1 -0.004510897 -0.000955604 0.000922337 20 8 -0.000857910 -0.000680584 0.001929042 21 1 0.002738027 0.001566656 0.002143762 22 8 0.001588088 0.000598237 0.002142809 23 1 0.002613905 0.001356856 -0.002032136 24 1 0.000262423 -0.001301243 -0.000174118 25 1 -0.000335262 0.000141547 -0.001318584 26 6 -0.001657546 0.000264871 0.000825859 27 1 -0.000421528 0.000504868 -0.001094089 28 6 -0.002169360 -0.000114658 0.000542944 29 1 0.000610055 -0.000558206 0.001030211 30 1 -0.000007711 0.001253771 0.000864732 31 1 -0.000881861 -0.000397219 -0.000096045 32 1 -0.001202401 -0.000506945 0.000941476 33 1 -0.000633222 0.000321982 -0.001295213 34 8 0.002210400 0.001523018 0.000276793 35 1 -0.000017211 -0.000799707 -0.003869992 36 6 -0.013062257 -0.003480868 0.008641705 37 8 0.010773849 0.004623369 -0.010080466 38 1 0.000744194 0.001388715 -0.000291152 39 6 0.001984959 0.001523034 0.000331903 40 6 0.000085252 0.000093613 -0.001155947 41 6 -0.003575317 -0.000088317 -0.001781356 42 6 -0.001728843 -0.000404319 -0.001276771 43 6 0.001228576 0.001210420 -0.000062313 44 6 0.000534995 -0.000676076 0.001088469 45 1 -0.001157828 -0.000017274 -0.000406673 46 8 0.003183190 0.001681797 0.000249560 47 8 0.002038455 0.000587653 0.000377256 48 8 0.002214883 0.000318830 0.000647457 49 1 -0.004151115 -0.001541108 -0.001016184 50 1 -0.001914022 -0.003449921 0.001670839 51 1 0.001600723 -0.001980589 0.002699140 ------------------------------------------------------------------- Cartesian Forces: Max 0.013062257 RMS 0.002376563 Leave Link 716 at Fri Jun 20 15:04:33 2008, MaxMem= 6442450944 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Fri Jun 20 15:04:35 2008, MaxMem= 6442450944 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 15:04:35 2008, MaxMem= 6442450944 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 15:04:39 2008, MaxMem= 6442450944 cpu: 31.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 15:04:39 2008, MaxMem= 6442450944 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 15:04:42 2008, MaxMem= 6442450944 cpu: 26.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.07699461382 DIIS: error= 5.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07699461382 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 5.97D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=4.24D-03 OVMax= 1.26D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 9.99D-01 E= -1677.07722512909 Delta-E= -0.000230515265 Rises=F Damp=F DIIS: error= 8.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1677.07722512909 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 8.40D-04 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: 0.560D+00 0.440D+00 Coeff-En: 0.326D+00 0.674D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.81D-05 MaxDP=3.81D-03 DE=-2.31D-04 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.35D-05 CP: 1.00D+00 6.84D-01 E= -1677.07733447137 Delta-E= -0.000109342281 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07733447137 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: 0.178D+00 0.430D+00 0.392D+00 Coeff-En: 0.000D+00 0.434D+00 0.566D+00 Coeff: 0.495D-01 0.433D+00 0.517D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.28D-03 DE=-1.09D-04 OVMax= 4.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 7.34D-01 5.15D-01 E= -1677.07759306195 Delta-E= -0.000258590577 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07759306195 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.620D-01 0.237D+00 0.299D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.216D-01 0.978D+00 Coeff: 0.619D-01 0.236D+00 0.298D+00 0.403D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=3.83D-04 DE=-2.59D-04 OVMax= 8.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 7.47D-01 5.75D-01 5.47D-01 E= -1677.07760986074 Delta-E= -0.000016798789 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07760986074 IErMin= 5 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01 0.823D-01 0.129D+00 0.277D+00 0.501D+00 Coeff: 0.101D-01 0.823D-01 0.129D+00 0.277D+00 0.501D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.08D-04 DE=-1.68D-05 OVMax= 2.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 7.47D-01 5.79D-01 5.94D-01 6.14D-01 E= -1677.07761112166 Delta-E= -0.000001260928 Rises=F Damp=F DIIS: error= 8.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07761112166 IErMin= 6 ErrMin= 8.29D-06 ErrMax= 8.29D-06 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03 0.197D-01 0.338D-01 0.937D-01 0.249D+00 0.604D+00 Coeff: 0.450D-03 0.197D-01 0.338D-01 0.937D-01 0.249D+00 0.604D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=2.46D-05 DE=-1.26D-06 OVMax= 8.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.37D-07 CP: 1.00D+00 7.47D-01 5.76D-01 6.05D-01 6.78D-01 CP: 7.48D-01 E= -1677.07761119349 Delta-E= -0.000000071829 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07761119349 IErMin= 7 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 8.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.283D-02 0.552D-02 0.206D-01 0.773D-01 0.306D+00 Coeff-Com: 0.588D+00 Coeff: -0.430D-03 0.283D-02 0.552D-02 0.206D-01 0.773D-01 0.306D+00 Coeff: 0.588D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=8.51D-06 DE=-7.18D-08 OVMax= 1.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 7.47D-01 5.76D-01 6.04D-01 6.77D-01 CP: 7.54D-01 7.57D-01 E= -1677.07761119946 Delta-E= -0.000000005972 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07761119946 IErMin= 8 ErrMin= 8.86D-07 ErrMax= 8.86D-07 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03-0.273D-03 0.141D-04 0.176D-02 0.156D-01 0.105D+00 Coeff-Com: 0.325D+00 0.554D+00 Coeff: -0.241D-03-0.273D-03 0.141D-04 0.176D-02 0.156D-01 0.105D+00 Coeff: 0.325D+00 0.554D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=2.09D-06 DE=-5.97D-09 OVMax= 7.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 7.47D-01 5.76D-01 6.04D-01 6.79D-01 CP: 7.75D-01 7.55D-01 6.37D-01 E= -1677.07761120045 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07761120045 IErMin= 9 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 8.53D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04-0.335D-03-0.283D-03-0.625D-03 0.160D-02 0.288D-01 Coeff-Com: 0.118D+00 0.281D+00 0.572D+00 Coeff: -0.784D-04-0.335D-03-0.283D-03-0.625D-03 0.160D-02 0.288D-01 Coeff: 0.118D+00 0.281D+00 0.572D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=7.65D-07 DE=-9.80D-10 OVMax= 3.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 7.47D-01 5.77D-01 6.04D-01 6.79D-01 CP: 7.76D-01 7.65D-01 6.78D-01 6.24D-01 E= -1677.07761120038 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1677.07761120045 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 8.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04-0.201D-03-0.173D-03-0.581D-03-0.961D-03 0.436D-02 Coeff-Com: 0.305D-01 0.972D-01 0.345D+00 0.525D+00 Coeff: -0.287D-04-0.201D-03-0.173D-03-0.581D-03-0.961D-03 0.436D-02 Coeff: 0.305D-01 0.972D-01 0.345D+00 0.525D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=3.00D-07 DE= 6.18D-11 OVMax= 1.22D-06 SCF Done: E(RB+HF-LYP) = -1677.07761120 A.U. after 10 cycles Convg = 0.6714D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671208252022D+03 PE=-1.079660826317D+04 EE= 4.014888121945D+03 Leave Link 502 at Fri Jun 20 15:08:14 2008, MaxMem= 6442450944 cpu: 2973.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.13794713D+02 Leave Link 801 at Fri Jun 20 15:08:14 2008, MaxMem= 6442450944 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 15:08:28 2008, MaxMem= 6442450944 cpu: 53.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 15:08:43 2008, MaxMem= 6442450944 cpu: 20.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 15:21:23 2008, MaxMem= 6442450944 cpu: 10917.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 3 vectors were produced by pass 24. 1 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.344795D+03 2 0.415291D+02 0.248657D+03 3 -0.128960D+01 -0.340566D+01 0.232811D+03 Isotropic polarizability for W= 0.000000 275.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 15:42:46 2008, MaxMem= 6442450944 cpu: 17704.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17958 -19.17696 -19.16301 -19.16199 -19.15927 Alpha occ. eigenvalues -- -19.15673 -19.14963 -19.14715 -19.14224 -19.13773 Alpha occ. eigenvalues -- -19.10709 -10.30952 -10.26086 -10.25473 -10.25407 Alpha occ. eigenvalues -- -10.24377 -10.24054 -10.23701 -10.23665 -10.23245 Alpha occ. eigenvalues -- -10.23229 -10.23161 -10.23001 -10.20556 -10.19738 Alpha occ. eigenvalues -- -10.18777 -10.18269 -10.18149 -10.16931 -10.16928 Alpha occ. eigenvalues -- -10.16397 -10.16324 -10.15153 -1.10590 -1.10040 Alpha occ. eigenvalues -- -1.08481 -1.08444 -1.06813 -1.06794 -1.06358 Alpha occ. eigenvalues -- -1.06171 -1.05138 -1.04667 -1.02204 -0.87580 Alpha occ. eigenvalues -- -0.85854 -0.84655 -0.81342 -0.77689 -0.77509 Alpha occ. eigenvalues -- -0.76585 -0.74244 -0.73640 -0.73443 -0.67939 Alpha occ. eigenvalues -- -0.67365 -0.66508 -0.65705 -0.64398 -0.62746 Alpha occ. eigenvalues -- -0.61756 -0.60819 -0.58995 -0.57961 -0.56624 Alpha occ. eigenvalues -- -0.56332 -0.56090 -0.54062 -0.53527 -0.53420 Alpha occ. eigenvalues -- -0.53225 -0.51398 -0.50356 -0.49494 -0.49247 Alpha occ. eigenvalues -- -0.47713 -0.47291 -0.46734 -0.46510 -0.45851 Alpha occ. eigenvalues -- -0.45381 -0.44715 -0.44340 -0.43820 -0.43384 Alpha occ. eigenvalues -- -0.43239 -0.41940 -0.41437 -0.41375 -0.41238 Alpha occ. eigenvalues -- -0.40550 -0.40236 -0.40078 -0.39612 -0.39280 Alpha occ. eigenvalues -- -0.38986 -0.38672 -0.38182 -0.38008 -0.37959 Alpha occ. eigenvalues -- -0.37468 -0.37148 -0.36232 -0.35710 -0.35136 Alpha occ. eigenvalues -- -0.35017 -0.34447 -0.33820 -0.33322 -0.31394 Alpha occ. eigenvalues -- -0.29748 -0.28218 -0.27884 -0.24485 -0.23661 Alpha occ. eigenvalues -- -0.22375 -0.21764 -0.21335 -0.21085 Alpha virt. eigenvalues -- -0.04968 -0.01164 -0.00242 0.00048 0.00639 Alpha virt. eigenvalues -- 0.01296 0.01570 0.01613 0.02479 0.03077 Alpha virt. eigenvalues -- 0.03563 0.04499 0.05017 0.05776 0.07001 Alpha virt. eigenvalues -- 0.07650 0.08138 0.08914 0.08994 0.09807 Alpha virt. eigenvalues -- 0.10187 0.11328 0.11697 0.12608 0.13733 Alpha virt. eigenvalues -- 0.14488 0.15232 0.16249 0.16935 0.17359 Alpha virt. eigenvalues -- 0.17496 0.18564 0.20154 0.20618 0.21499 Alpha virt. eigenvalues -- 0.21767 0.22227 0.23273 0.23918 0.24082 Alpha virt. eigenvalues -- 0.24711 0.25086 0.25630 0.26693 0.27986 Alpha virt. eigenvalues -- 0.28520 0.28797 0.29295 0.29686 0.30330 Alpha virt. eigenvalues -- 0.30728 0.31287 0.31535 0.32601 0.32726 Alpha virt. eigenvalues -- 0.34043 0.34875 0.35316 0.35898 0.36180 Alpha virt. eigenvalues -- 0.37042 0.37351 0.37521 0.37747 0.38428 Alpha virt. eigenvalues -- 0.38710 0.39029 0.39452 0.39807 0.40423 Alpha virt. eigenvalues -- 0.40835 0.41080 0.41367 0.41896 0.42305 Alpha virt. eigenvalues -- 0.42587 0.42923 0.43087 0.43544 0.44041 Alpha virt. eigenvalues -- 0.44320 0.44803 0.45227 0.45396 0.45469 Alpha virt. eigenvalues -- 0.45901 0.46260 0.46493 0.46723 0.47366 Alpha virt. eigenvalues -- 0.47964 0.48506 0.48876 0.48926 0.49254 Alpha virt. eigenvalues -- 0.49396 0.50662 0.51151 0.51307 0.52031 Alpha virt. eigenvalues -- 0.52493 0.53480 0.53804 0.54266 0.54768 Alpha virt. eigenvalues -- 0.55688 0.56377 0.56587 0.57567 0.58356 Alpha virt. eigenvalues -- 0.58763 0.59722 0.60260 0.60927 0.61188 Alpha virt. eigenvalues -- 0.62019 0.62286 0.62519 0.63101 0.63700 Alpha virt. eigenvalues -- 0.63814 0.64267 0.64991 0.65208 0.65718 Alpha virt. eigenvalues -- 0.66058 0.67255 0.67586 0.67654 0.68349 Alpha virt. eigenvalues -- 0.69209 0.70325 0.70881 0.71742 0.72150 Alpha virt. eigenvalues -- 0.72837 0.73903 0.74121 0.75468 0.75804 Alpha virt. eigenvalues -- 0.76308 0.76752 0.77850 0.78449 0.78889 Alpha virt. eigenvalues -- 0.79019 0.79417 0.80386 0.81234 0.81432 Alpha virt. eigenvalues -- 0.82319 0.83190 0.84048 0.84121 0.84390 Alpha virt. eigenvalues -- 0.84671 0.85178 0.85800 0.86329 0.87124 Alpha virt. eigenvalues -- 0.87194 0.87906 0.88455 0.88893 0.89026 Alpha virt. eigenvalues -- 0.89534 0.89689 0.90226 0.91107 0.91628 Alpha virt. eigenvalues -- 0.92411 0.92869 0.93338 0.94079 0.95568 Alpha virt. eigenvalues -- 0.95889 0.97342 0.97500 0.98136 0.99250 Alpha virt. eigenvalues -- 0.99836 1.00547 1.00828 1.01109 1.01204 Alpha virt. eigenvalues -- 1.02145 1.03603 1.04259 1.05672 1.05987 Alpha virt. eigenvalues -- 1.07107 1.07683 1.08064 1.08646 1.09322 Alpha virt. eigenvalues -- 1.09998 1.10384 1.11478 1.12010 1.12500 Alpha virt. eigenvalues -- 1.12894 1.13476 1.14171 1.15263 1.16142 Alpha virt. eigenvalues -- 1.16929 1.17488 1.17781 1.19117 1.19448 Alpha virt. eigenvalues -- 1.20580 1.21249 1.22323 1.23089 1.23496 Alpha virt. eigenvalues -- 1.23807 1.25338 1.28195 1.28874 1.30907 Alpha virt. eigenvalues -- 1.32910 1.34357 1.34858 1.36085 1.37126 Alpha virt. eigenvalues -- 1.37460 1.38419 1.39163 1.39509 1.40215 Alpha virt. eigenvalues -- 1.40764 1.40982 1.41119 1.41762 1.43920 Alpha virt. eigenvalues -- 1.44168 1.45288 1.46063 1.46850 1.46949 Alpha virt. eigenvalues -- 1.47770 1.48526 1.48879 1.49440 1.49886 Alpha virt. eigenvalues -- 1.50779 1.51322 1.51728 1.52688 1.53121 Alpha virt. eigenvalues -- 1.53472 1.54310 1.54694 1.55113 1.55269 Alpha virt. eigenvalues -- 1.56130 1.56492 1.57176 1.58023 1.58509 Alpha virt. eigenvalues -- 1.58775 1.59328 1.60069 1.60342 1.61048 Alpha virt. eigenvalues -- 1.61464 1.62002 1.62166 1.62816 1.63805 Alpha virt. eigenvalues -- 1.64140 1.64946 1.66131 1.66450 1.67024 Alpha virt. eigenvalues -- 1.67975 1.68644 1.69528 1.70129 1.71480 Alpha virt. eigenvalues -- 1.71954 1.72516 1.72954 1.73342 1.74506 Alpha virt. eigenvalues -- 1.76029 1.76322 1.77008 1.77699 1.79116 Alpha virt. eigenvalues -- 1.79915 1.80711 1.81654 1.82511 1.83014 Alpha virt. eigenvalues -- 1.84170 1.84567 1.85074 1.86313 1.86785 Alpha virt. eigenvalues -- 1.87381 1.89239 1.89435 1.90278 1.90462 Alpha virt. eigenvalues -- 1.90964 1.91473 1.91546 1.92143 1.92729 Alpha virt. eigenvalues -- 1.93700 1.94076 1.94296 1.95324 1.95605 Alpha virt. eigenvalues -- 1.95998 1.96687 1.97717 1.98164 1.98526 Alpha virt. eigenvalues -- 1.98683 1.99428 1.99802 2.00092 2.00567 Alpha virt. eigenvalues -- 2.01345 2.02006 2.02264 2.03192 2.03777 Alpha virt. eigenvalues -- 2.05793 2.06463 2.07556 2.08772 2.10880 Alpha virt. eigenvalues -- 2.12811 2.14286 2.15448 2.16569 2.17088 Alpha virt. eigenvalues -- 2.18048 2.19826 2.20890 2.22893 2.23566 Alpha virt. eigenvalues -- 2.25726 2.26466 2.28196 2.28420 2.29236 Alpha virt. eigenvalues -- 2.30075 2.30981 2.31513 2.33228 2.34601 Alpha virt. eigenvalues -- 2.34894 2.36427 2.37770 2.39198 2.42023 Alpha virt. eigenvalues -- 2.42964 2.45169 2.46069 2.47718 2.48866 Alpha virt. eigenvalues -- 2.49414 2.49948 2.51407 2.51738 2.52835 Alpha virt. eigenvalues -- 2.53421 2.53901 2.55178 2.56135 2.56627 Alpha virt. eigenvalues -- 2.57408 2.58067 2.59757 2.61301 2.61832 Alpha virt. eigenvalues -- 2.62862 2.63344 2.63951 2.64729 2.64900 Alpha virt. eigenvalues -- 2.66646 2.66803 2.67233 2.67338 2.68461 Alpha virt. eigenvalues -- 2.68508 2.69202 2.69723 2.70961 2.72256 Alpha virt. eigenvalues -- 2.72512 2.72666 2.74127 2.75779 2.77860 Alpha virt. eigenvalues -- 2.80666 2.81361 2.82886 2.83936 2.85542 Alpha virt. eigenvalues -- 2.86116 2.87230 2.89994 2.90980 2.91334 Alpha virt. eigenvalues -- 2.91907 2.92817 2.93723 2.94525 2.95023 Alpha virt. eigenvalues -- 2.95964 2.96866 2.98356 2.98835 3.00445 Alpha virt. eigenvalues -- 3.00798 3.01212 3.03028 3.03861 3.03981 Alpha virt. eigenvalues -- 3.04933 3.05922 3.06166 3.06366 3.07039 Alpha virt. eigenvalues -- 3.07889 3.08741 3.09329 3.09712 3.10100 Alpha virt. eigenvalues -- 3.11475 3.12339 3.12595 3.13652 3.14560 Alpha virt. eigenvalues -- 3.14922 3.15497 3.16737 3.17388 3.17710 Alpha virt. eigenvalues -- 3.18122 3.18325 3.18825 3.19938 3.20797 Alpha virt. eigenvalues -- 3.21936 3.23399 3.25094 3.29110 3.30871 Alpha virt. eigenvalues -- 3.31328 3.31861 3.33876 3.34316 3.35679 Alpha virt. eigenvalues -- 3.36296 3.38433 3.38683 3.39467 3.40979 Alpha virt. eigenvalues -- 3.41505 3.41922 3.43108 3.44176 3.45604 Alpha virt. eigenvalues -- 3.46334 3.49908 3.52143 3.54553 3.55338 Alpha virt. eigenvalues -- 3.56800 3.58695 3.59109 3.60932 3.62652 Alpha virt. eigenvalues -- 3.65403 3.66223 3.67969 3.69798 3.73892 Alpha virt. eigenvalues -- 3.79489 3.81937 3.82294 3.85640 3.85828 Alpha virt. eigenvalues -- 3.86405 3.86602 3.86693 3.87212 3.94535 Alpha virt. eigenvalues -- 3.97057 3.98643 3.99983 4.01023 4.01723 Alpha virt. eigenvalues -- 4.02654 4.03137 4.06478 4.07256 4.09372 Alpha virt. eigenvalues -- 4.09791 4.10537 4.12702 4.16675 4.19504 Alpha virt. eigenvalues -- 4.24384 4.24551 4.32083 4.40774 4.72994 Alpha virt. eigenvalues -- 4.75952 4.79419 4.81297 4.81965 4.82684 Alpha virt. eigenvalues -- 4.82801 4.84194 4.84444 4.85387 4.86503 Alpha virt. eigenvalues -- 4.95763 4.99467 5.00199 5.06654 5.21245 Alpha virt. eigenvalues -- 5.29263 5.29907 5.31254 5.31316 5.32504 Alpha virt. eigenvalues -- 5.32962 5.33624 5.33747 5.36938 5.53935 Alpha virt. eigenvalues -- 5.61253 5.62677 5.67895 5.68668 5.69047 Alpha virt. eigenvalues -- 5.70440 5.73472 5.74598 5.79002 5.86168 Alpha virt. eigenvalues -- 23.39440 23.42619 23.43676 23.75918 23.78089 Alpha virt. eigenvalues -- 23.80503 23.84625 23.86219 23.86812 23.87670 Alpha virt. eigenvalues -- 23.88333 23.90235 23.92056 23.99264 24.03059 Alpha virt. eigenvalues -- 24.04399 24.05187 24.07466 24.08003 24.11957 Alpha virt. eigenvalues -- 24.14901 24.15261 49.83786 49.86081 49.89070 Alpha virt. eigenvalues -- 49.89283 49.90492 49.91211 49.91983 49.92029 Alpha virt. eigenvalues -- 49.93823 49.95276 50.01397 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.159102 2 C -0.097802 3 C 0.251439 4 C -0.210808 5 C 0.145860 6 C -0.131293 7 C -0.065371 8 C -0.186194 9 C -0.041081 10 C -0.064086 11 C 0.171598 12 C 0.156898 13 C 0.113150 14 O -0.347082 15 O -0.379644 16 O -0.377708 17 H 0.255614 18 O -0.361017 19 H 0.252860 20 O -0.367471 21 H 0.254711 22 O -0.412350 23 H 0.267899 24 H 0.115879 25 H 0.143601 26 C 0.132950 27 H 0.137244 28 C -0.006973 29 H 0.153905 30 H 0.114291 31 H 0.083510 32 H 0.109183 33 H 0.095710 34 O -0.427003 35 H 0.272045 36 C 0.425089 37 O -0.333763 38 H 0.110031 39 C -0.017787 40 C -0.221701 41 C 0.165409 42 C -0.052279 43 C 0.128705 44 C 0.143707 45 H 0.113070 46 O -0.366112 47 O -0.403467 48 O -0.412835 49 H 0.273181 50 H 0.278411 51 H 0.258773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159102 2 C 0.016489 3 C 0.251439 4 C -0.210808 5 C 0.145860 6 C -0.047783 7 C 0.194109 8 C -0.186194 9 C 0.068101 10 C 0.031625 11 C 0.171598 12 C 0.156898 13 C 0.113150 14 O -0.347082 15 O -0.379644 16 O -0.122094 17 H 0.000000 18 O -0.108156 19 H 0.000000 20 O -0.112760 21 H 0.000000 22 O -0.144451 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.270194 27 H 0.000000 28 C 0.146932 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.154959 35 H 0.000000 36 C 0.425089 37 O -0.333763 38 H 0.000000 39 C 0.092244 40 C -0.221701 41 C 0.165409 42 C 0.060791 43 C 0.128705 44 C 0.143707 45 H 0.000000 46 O -0.107340 47 O -0.125056 48 O -0.139653 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.791017 2 C -0.402763 3 C 0.829655 4 C -0.319746 5 C 0.700714 6 C -0.372210 7 C 0.114946 8 C 0.018389 9 C -0.180457 10 C -0.206316 11 C 0.533324 12 C 0.502276 13 C 0.339690 14 O -0.993363 15 O -0.963189 16 O -0.688701 17 H 0.289811 18 O -0.776165 19 H 0.303388 20 O -0.691250 21 H 0.312486 22 O -0.747099 23 H 0.332795 24 H -0.040006 25 H -0.025856 26 C 0.607031 27 H -0.063162 28 C 0.434158 29 H -0.013756 30 H 0.079631 31 H 0.023208 32 H 0.093437 33 H 0.073712 34 O -0.710633 35 H 0.316613 36 C 1.472338 37 O -0.859481 38 H 0.080272 39 C -0.098294 40 C -0.198969 41 C 0.513361 42 C -0.157891 43 C 0.398543 44 C 0.459158 45 H 0.070970 46 O -0.701639 47 O -0.763895 48 O -0.679990 49 H 0.304202 50 H 0.341630 51 H 0.318075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.791017 2 C -0.323131 3 C 0.829655 4 C -0.319746 5 C 0.700714 6 C -0.349002 7 C 0.049084 8 C 0.018389 9 C -0.087020 10 C -0.132605 11 C 0.533324 12 C 0.502276 13 C 0.339690 14 O -0.993363 15 O -0.963189 16 O -0.398889 17 H 0.000000 18 O -0.472777 19 H 0.000000 20 O -0.378763 21 H 0.000000 22 O -0.414304 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.543869 27 H 0.000000 28 C 0.420402 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.394019 35 H 0.000000 36 C 1.472338 37 O -0.859481 38 H 0.000000 39 C -0.018022 40 C -0.198969 41 C 0.513361 42 C -0.086921 43 C 0.398543 44 C 0.459158 45 H 0.000000 46 O -0.383564 47 O -0.422265 48 O -0.375788 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15588.5217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8439 Y= 5.5080 Z= 0.1671 Tot= 8.0323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.5179 YY= -170.7603 ZZ= -194.6238 XY= 20.5248 XZ= 6.3419 YZ= -10.7614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.1161 YY= 1.8737 ZZ= -21.9898 XY= 20.5248 XZ= 6.3419 YZ= -10.7614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 288.4249 YYY= 131.1359 ZZZ= -17.0084 XYY= -16.1321 XXY= 75.1539 XXZ= -27.4954 XZZ= -19.5188 YZZ= -0.5215 YYZ= -4.9039 XYZ= 22.9285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8267.1102 YYYY= -6247.0025 ZZZZ= -2146.9741 XXXY= 837.4557 XXXZ= -48.5746 YYYX= 140.5035 YYYZ= -141.2323 ZZZX= 93.2045 ZZZY= -132.9526 XXYY= -2691.9947 XXZZ= -2139.9039 YYZZ= -1355.3463 XXYZ= -96.1389 YYXZ= 122.8322 ZZXY= 60.9828 N-N= 3.433434278001D+03 E-N=-1.079660821331D+04 KE= 1.671208252022D+03 Exact polarizability: 344.795 41.529 248.657 -1.290 -3.406 232.811 Approx polarizability: 498.967 81.675 384.904 0.570 -9.268 428.084 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 15:42:49 2008, MaxMem= 6442450944 cpu: 16.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 2.29918401D+00 2.16702687D+00 6.57460781D-02 Polarizability= 3.44794786D+02 4.15290841D+01 2.48657392D+02 -1.28959537D+00-3.40565534D+00 2.32810581D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005097263 -0.000252116 -0.002428006 2 6 -0.001291077 0.001705520 0.002086491 3 6 0.002681186 0.001407285 -0.000342539 4 6 0.001190736 -0.001834675 -0.002344979 5 6 0.002953317 0.002683797 0.001222274 6 6 -0.003353898 -0.001084834 0.000455594 7 6 0.000435414 -0.000146525 0.000116529 8 6 -0.002095061 -0.000339154 -0.000237558 9 6 -0.000937244 -0.000462434 0.002080722 10 6 -0.000549958 -0.000151631 -0.002162040 11 6 -0.000374578 -0.000359946 -0.000472316 12 6 0.001628594 0.001034301 -0.000021874 13 6 0.001870959 0.001071663 0.001777931 14 8 -0.003809253 0.000988488 -0.000331279 15 8 -0.002235380 -0.000049747 0.000941400 16 8 0.000679673 -0.001381675 -0.001799087 17 1 -0.002602081 -0.002294298 -0.000554016 18 8 -0.002377029 0.002343142 0.002759823 19 1 -0.003156088 -0.001350681 0.000518273 20 8 -0.002221347 -0.000785936 0.000245832 21 1 0.003723670 0.001535204 0.002523195 22 8 -0.003374168 -0.001268215 0.001137262 23 1 0.004205047 0.001651472 -0.001984070 24 1 0.000255372 -0.001023455 -0.000108627 25 1 -0.000402119 0.000258823 -0.001194490 26 6 0.002430848 -0.000202220 -0.000949970 27 1 -0.000716263 0.000600525 -0.000982397 28 6 0.000604903 0.000140592 -0.000677258 29 1 0.000568600 -0.000667160 0.000981471 30 1 0.000351853 0.001171150 0.000929154 31 1 -0.001267481 -0.000801940 0.000040358 32 1 -0.000805857 -0.000605511 0.001225721 33 1 -0.000363863 0.000238194 -0.001329997 34 8 -0.000789226 0.000599646 0.002400963 35 1 0.001017251 -0.000765186 -0.004258973 36 6 -0.005047617 -0.005489630 0.008915505 37 8 0.007325583 0.004588948 -0.008837845 38 1 0.001035432 0.001155710 -0.000276025 39 6 0.001468118 0.002048926 -0.000188176 40 6 -0.000048473 0.001153535 -0.001494235 41 6 0.001154863 0.000505009 0.000371138 42 6 -0.002556571 -0.000773144 -0.000706491 43 6 0.000917233 -0.000636645 0.000915280 44 6 0.002074767 0.001006163 0.000738207 45 1 -0.001152714 -0.000360157 -0.000719177 46 8 -0.001768915 0.001676634 -0.001838231 47 8 0.000604908 0.001968625 -0.000657451 48 8 0.000022313 -0.001376527 0.001222190 49 1 -0.003095935 -0.001222775 -0.001308520 50 1 -0.001009385 -0.003677265 0.001622219 51 1 0.003103675 -0.002169866 0.002978092 ------------------------------------------------------------------- Cartesian Forces: Max 0.008915505 RMS 0.002130772 Leave Link 716 at Fri Jun 20 15:42:50 2008, MaxMem= 6442450944 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Fri Jun 20 15:42:50 2008, MaxMem= 6442450944 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 15:42:51 2008, MaxMem= 6442450944 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 15:42:55 2008, MaxMem= 6442450944 cpu: 36.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 15:42:55 2008, MaxMem= 6442450944 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 15:42:58 2008, MaxMem= 6442450944 cpu: 25.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.06993664860 DIIS: error= 4.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.06993664860 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=3.41D-03 OVMax= 1.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -1677.07005845498 Delta-E= -0.000121806384 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1677.07005845498 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 2.91D-01 WtEn= 7.09D-01 Coeff-Com: 0.547D+00 0.453D+00 Coeff-En: 0.392D+00 0.608D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=2.46D-03 DE=-1.22D-04 OVMax= 9.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 6.92D-01 E= -1677.07025679638 Delta-E= -0.000198341397 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07025679638 IErMin= 3 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.209D+00 0.370D+00 0.421D+00 Coeff-En: 0.000D+00 0.305D+00 0.695D+00 Coeff: 0.208D+00 0.370D+00 0.422D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=9.67D-04 DE=-1.98D-04 OVMax= 4.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.33D-06 CP: 1.00D+00 7.30D-01 5.99D-01 E= -1677.07037842872 Delta-E= -0.000121632344 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07037842872 IErMin= 4 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 1.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-01 0.119D+00 0.195D+00 0.637D+00 Coeff: 0.492D-01 0.119D+00 0.195D+00 0.637D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=1.71D-04 DE=-1.22D-04 OVMax= 4.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 7.30D-01 6.48D-01 7.66D-01 E= -1677.07038029536 Delta-E= -0.000001866635 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07038029536 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01 0.383D-01 0.782D-01 0.412D+00 0.461D+00 Coeff: 0.107D-01 0.383D-01 0.782D-01 0.412D+00 0.461D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=8.90D-05 DE=-1.87D-06 OVMax= 2.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 7.29D-01 6.50D-01 8.36D-01 6.88D-01 E= -1677.07038086236 Delta-E= -0.000000567004 Rises=F Damp=F DIIS: error= 9.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07038086236 IErMin= 6 ErrMin= 9.88D-06 ErrMax= 9.88D-06 EMaxC= 1.00D-01 BMatC= 8.93D-08 BMatP= 8.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02 0.833D-02 0.182D-01 0.152D+00 0.279D+00 0.542D+00 Coeff: 0.105D-02 0.833D-02 0.182D-01 0.152D+00 0.279D+00 0.542D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=2.76D-05 DE=-5.67D-07 OVMax= 7.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 1.00D+00 7.29D-01 6.46D-01 8.52D-01 7.15D-01 CP: 6.87D-01 E= -1677.07038093172 Delta-E= -0.000000069356 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07038093172 IErMin= 7 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.985D-03 0.197D-02 0.403D-01 0.114D+00 0.332D+00 Coeff-Com: 0.511D+00 Coeff: -0.356D-03 0.985D-03 0.197D-02 0.403D-01 0.114D+00 0.332D+00 Coeff: 0.511D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.35D-05 DE=-6.94D-08 OVMax= 1.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 7.29D-01 6.46D-01 8.51D-01 7.14D-01 CP: 7.02D-01 6.70D-01 E= -1677.07038093990 Delta-E= -0.000000008187 Rises=F Damp=F DIIS: error= 8.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07038093990 IErMin= 8 ErrMin= 8.38D-07 ErrMax= 8.38D-07 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03-0.294D-03-0.510D-03 0.252D-02 0.260D-01 0.111D+00 Coeff-Com: 0.284D+00 0.577D+00 Coeff: -0.268D-03-0.294D-03-0.510D-03 0.252D-02 0.260D-01 0.111D+00 Coeff: 0.284D+00 0.577D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=2.54D-06 DE=-8.19D-09 OVMax= 6.99D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 7.29D-01 6.46D-01 8.51D-01 7.21D-01 CP: 7.18D-01 7.05D-01 6.99D-01 E= -1677.07038094091 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07038094091 IErMin= 9 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.215D-03-0.249D-03-0.186D-02 0.480D-02 0.342D-01 Coeff-Com: 0.113D+00 0.307D+00 0.543D+00 Coeff: -0.105D-03-0.215D-03-0.249D-03-0.186D-02 0.480D-02 0.342D-01 Coeff: 0.113D+00 0.307D+00 0.543D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.10D-06 DE=-1.01D-09 OVMax= 3.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 7.29D-01 6.46D-01 8.50D-01 7.22D-01 CP: 7.21D-01 7.04D-01 7.35D-01 6.63D-01 E= -1677.07038094085 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1677.07038094091 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-04-0.121D-03-0.834D-04-0.149D-02-0.747D-03 0.565D-02 Coeff-Com: 0.289D-01 0.973D-01 0.307D+00 0.564D+00 Coeff: -0.362D-04-0.121D-03-0.834D-04-0.149D-02-0.747D-03 0.565D-02 Coeff: 0.289D-01 0.973D-01 0.307D+00 0.564D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=3.16D-07 DE= 6.00D-11 OVMax= 1.24D-06 SCF Done: E(RB+HF-LYP) = -1677.07038094 A.U. after 10 cycles Convg = 0.6617D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671208071575D+03 PE=-1.079647704786D+04 EE= 4.014764317343D+03 Leave Link 502 at Fri Jun 20 15:46:24 2008, MaxMem= 6442450944 cpu: 2927.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.12854631D+02 Leave Link 801 at Fri Jun 20 15:46:25 2008, MaxMem= 6442450944 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 15:46:39 2008, MaxMem= 6442450944 cpu: 65.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 15:46:54 2008, MaxMem= 6442450944 cpu: 23.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 15:58:24 2008, MaxMem= 6442450944 cpu: 10645.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 2 vectors were produced by pass 24. 2 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 8.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.346229D+03 2 0.424143D+02 0.248688D+03 3 -0.108880D+01 -0.326189D+01 0.232808D+03 Isotropic polarizability for W= 0.000000 275.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 16:20:18 2008, MaxMem= 6442450944 cpu: 17363.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18680 -19.18015 -19.16560 -19.16248 -19.16096 Alpha occ. eigenvalues -- -19.15235 -19.15126 -19.14405 -19.13995 -19.12891 Alpha occ. eigenvalues -- -19.10592 -10.30874 -10.26394 -10.25645 -10.25454 Alpha occ. eigenvalues -- -10.24934 -10.24592 -10.24483 -10.24089 -10.24000 Alpha occ. eigenvalues -- -10.22497 -10.22086 -10.21763 -10.20654 -10.19994 Alpha occ. eigenvalues -- -10.18867 -10.18750 -10.17964 -10.17790 -10.17438 Alpha occ. eigenvalues -- -10.16189 -10.15940 -10.15415 -1.11012 -1.10029 Alpha occ. eigenvalues -- -1.08842 -1.07812 -1.07165 -1.06879 -1.06856 Alpha occ. eigenvalues -- -1.06598 -1.04897 -1.03156 -1.02134 -0.87729 Alpha occ. eigenvalues -- -0.86091 -0.84625 -0.81626 -0.77916 -0.77701 Alpha occ. eigenvalues -- -0.76727 -0.74729 -0.73326 -0.73086 -0.67959 Alpha occ. eigenvalues -- -0.67676 -0.66908 -0.66249 -0.63867 -0.63058 Alpha occ. eigenvalues -- -0.61207 -0.60872 -0.59404 -0.58256 -0.56719 Alpha occ. eigenvalues -- -0.56645 -0.55144 -0.54802 -0.53810 -0.53551 Alpha occ. eigenvalues -- -0.53289 -0.50540 -0.50114 -0.49893 -0.49646 Alpha occ. eigenvalues -- -0.47968 -0.47375 -0.46905 -0.46445 -0.45760 Alpha occ. eigenvalues -- -0.45548 -0.44847 -0.44380 -0.43702 -0.43434 Alpha occ. eigenvalues -- -0.43035 -0.42541 -0.41744 -0.41668 -0.40958 Alpha occ. eigenvalues -- -0.40679 -0.40432 -0.40184 -0.40019 -0.39722 Alpha occ. eigenvalues -- -0.39111 -0.38898 -0.38633 -0.38007 -0.37972 Alpha occ. eigenvalues -- -0.37008 -0.36264 -0.36145 -0.35014 -0.34949 Alpha occ. eigenvalues -- -0.34873 -0.34467 -0.34017 -0.33407 -0.30585 Alpha occ. eigenvalues -- -0.30148 -0.28652 -0.28047 -0.24641 -0.23780 Alpha occ. eigenvalues -- -0.22759 -0.22259 -0.21271 -0.20164 Alpha virt. eigenvalues -- -0.04993 -0.01360 -0.01197 -0.00114 0.00323 Alpha virt. eigenvalues -- 0.01035 0.01386 0.01859 0.02047 0.02443 Alpha virt. eigenvalues -- 0.02963 0.03505 0.05360 0.06613 0.06728 Alpha virt. eigenvalues -- 0.07491 0.08136 0.08657 0.09405 0.10177 Alpha virt. eigenvalues -- 0.10742 0.10976 0.11334 0.12589 0.13655 Alpha virt. eigenvalues -- 0.14144 0.15117 0.16098 0.16495 0.17494 Alpha virt. eigenvalues -- 0.17870 0.18644 0.19328 0.20576 0.21115 Alpha virt. eigenvalues -- 0.21414 0.22171 0.22428 0.23667 0.24321 Alpha virt. eigenvalues -- 0.24727 0.25016 0.25528 0.26103 0.27703 Alpha virt. eigenvalues -- 0.28314 0.28934 0.29427 0.29741 0.30040 Alpha virt. eigenvalues -- 0.30553 0.31192 0.32442 0.32598 0.33486 Alpha virt. eigenvalues -- 0.33995 0.34799 0.34976 0.35671 0.35973 Alpha virt. eigenvalues -- 0.36335 0.36932 0.37189 0.37551 0.37783 Alpha virt. eigenvalues -- 0.38530 0.38847 0.39228 0.39606 0.40107 Alpha virt. eigenvalues -- 0.40913 0.40960 0.41441 0.42145 0.42289 Alpha virt. eigenvalues -- 0.42540 0.42778 0.43168 0.43353 0.43964 Alpha virt. eigenvalues -- 0.44433 0.44525 0.44698 0.45018 0.45563 Alpha virt. eigenvalues -- 0.45996 0.46171 0.46436 0.46884 0.47203 Alpha virt. eigenvalues -- 0.47835 0.48061 0.48558 0.49295 0.49425 Alpha virt. eigenvalues -- 0.49827 0.50701 0.51098 0.51224 0.51988 Alpha virt. eigenvalues -- 0.52842 0.53337 0.54113 0.54424 0.54917 Alpha virt. eigenvalues -- 0.55417 0.56164 0.56678 0.57353 0.57692 Alpha virt. eigenvalues -- 0.58365 0.59810 0.60209 0.60556 0.61068 Alpha virt. eigenvalues -- 0.61202 0.62249 0.62680 0.62905 0.63625 Alpha virt. eigenvalues -- 0.63895 0.64545 0.64717 0.65101 0.65517 Alpha virt. eigenvalues -- 0.65971 0.66608 0.67325 0.67854 0.68283 Alpha virt. eigenvalues -- 0.68978 0.70135 0.70834 0.71793 0.71909 Alpha virt. eigenvalues -- 0.72391 0.73209 0.74456 0.75361 0.75680 Alpha virt. eigenvalues -- 0.76462 0.76803 0.78054 0.78162 0.78517 Alpha virt. eigenvalues -- 0.79014 0.79354 0.81004 0.81113 0.81885 Alpha virt. eigenvalues -- 0.83011 0.83053 0.83462 0.83718 0.84066 Alpha virt. eigenvalues -- 0.84383 0.85210 0.85552 0.86437 0.86839 Alpha virt. eigenvalues -- 0.87087 0.87884 0.88342 0.88687 0.88785 Alpha virt. eigenvalues -- 0.89315 0.90117 0.90804 0.91386 0.91962 Alpha virt. eigenvalues -- 0.92277 0.93384 0.93891 0.93963 0.95544 Alpha virt. eigenvalues -- 0.96338 0.96798 0.97256 0.98470 0.99009 Alpha virt. eigenvalues -- 0.99485 1.00392 1.01023 1.01235 1.01962 Alpha virt. eigenvalues -- 1.02242 1.03758 1.04053 1.05827 1.06036 Alpha virt. eigenvalues -- 1.06510 1.07288 1.07697 1.08566 1.09118 Alpha virt. eigenvalues -- 1.09513 1.10438 1.11477 1.11837 1.12694 Alpha virt. eigenvalues -- 1.13273 1.13611 1.14655 1.15259 1.15965 Alpha virt. eigenvalues -- 1.16746 1.17499 1.17759 1.19142 1.19498 Alpha virt. eigenvalues -- 1.20613 1.21386 1.22000 1.22974 1.23679 Alpha virt. eigenvalues -- 1.23894 1.25014 1.28294 1.28516 1.30858 Alpha virt. eigenvalues -- 1.32417 1.34070 1.34360 1.35816 1.36969 Alpha virt. eigenvalues -- 1.37907 1.38385 1.38911 1.39232 1.39440 Alpha virt. eigenvalues -- 1.39659 1.41432 1.41810 1.42652 1.43358 Alpha virt. eigenvalues -- 1.44041 1.45042 1.46309 1.46817 1.46867 Alpha virt. eigenvalues -- 1.47558 1.47838 1.48800 1.49233 1.49651 Alpha virt. eigenvalues -- 1.50504 1.50869 1.51814 1.52059 1.52872 Alpha virt. eigenvalues -- 1.53467 1.53825 1.54748 1.55111 1.55504 Alpha virt. eigenvalues -- 1.56277 1.56391 1.57410 1.57676 1.58531 Alpha virt. eigenvalues -- 1.58712 1.59510 1.59616 1.60078 1.60835 Alpha virt. eigenvalues -- 1.61579 1.61668 1.62182 1.62913 1.63930 Alpha virt. eigenvalues -- 1.64238 1.65309 1.66130 1.66602 1.67154 Alpha virt. eigenvalues -- 1.68273 1.68894 1.69328 1.70404 1.71379 Alpha virt. eigenvalues -- 1.72011 1.72488 1.73085 1.73531 1.73761 Alpha virt. eigenvalues -- 1.75677 1.76480 1.76821 1.77501 1.78669 Alpha virt. eigenvalues -- 1.79533 1.80566 1.81354 1.82431 1.83338 Alpha virt. eigenvalues -- 1.84024 1.84705 1.85108 1.86321 1.86515 Alpha virt. eigenvalues -- 1.87790 1.88918 1.89117 1.89597 1.89959 Alpha virt. eigenvalues -- 1.90574 1.90997 1.91475 1.92124 1.92359 Alpha virt. eigenvalues -- 1.93560 1.93900 1.94375 1.95128 1.95360 Alpha virt. eigenvalues -- 1.96277 1.96703 1.97551 1.97996 1.98440 Alpha virt. eigenvalues -- 1.98541 1.98952 1.99583 2.00024 2.00149 Alpha virt. eigenvalues -- 2.01767 2.02084 2.02798 2.03269 2.04267 Alpha virt. eigenvalues -- 2.05257 2.05525 2.07583 2.08547 2.11024 Alpha virt. eigenvalues -- 2.12713 2.14342 2.15272 2.16324 2.16919 Alpha virt. eigenvalues -- 2.18619 2.19994 2.20503 2.22830 2.23440 Alpha virt. eigenvalues -- 2.25664 2.26524 2.28411 2.28595 2.29188 Alpha virt. eigenvalues -- 2.30133 2.30591 2.31942 2.32795 2.34465 Alpha virt. eigenvalues -- 2.34731 2.36448 2.37955 2.38841 2.41808 Alpha virt. eigenvalues -- 2.43481 2.44694 2.45154 2.47141 2.48895 Alpha virt. eigenvalues -- 2.49239 2.50141 2.50831 2.52293 2.52520 Alpha virt. eigenvalues -- 2.53119 2.54320 2.54806 2.55186 2.56619 Alpha virt. eigenvalues -- 2.57139 2.58540 2.59238 2.60090 2.61439 Alpha virt. eigenvalues -- 2.62585 2.63262 2.63740 2.64281 2.65401 Alpha virt. eigenvalues -- 2.65919 2.66038 2.67060 2.67587 2.67996 Alpha virt. eigenvalues -- 2.68860 2.69218 2.69751 2.70952 2.71799 Alpha virt. eigenvalues -- 2.72509 2.72777 2.74349 2.76291 2.78092 Alpha virt. eigenvalues -- 2.80531 2.81315 2.81912 2.84021 2.85685 Alpha virt. eigenvalues -- 2.85919 2.87294 2.89371 2.90905 2.91346 Alpha virt. eigenvalues -- 2.91853 2.93373 2.94294 2.94842 2.95219 Alpha virt. eigenvalues -- 2.95898 2.96094 2.98074 2.99258 2.99893 Alpha virt. eigenvalues -- 3.00557 3.01854 3.02809 3.03563 3.03628 Alpha virt. eigenvalues -- 3.04536 3.04938 3.06069 3.07320 3.07668 Alpha virt. eigenvalues -- 3.08026 3.08449 3.08856 3.10057 3.10892 Alpha virt. eigenvalues -- 3.11533 3.12039 3.12383 3.13311 3.14543 Alpha virt. eigenvalues -- 3.15256 3.15980 3.16081 3.16747 3.17294 Alpha virt. eigenvalues -- 3.18359 3.18706 3.18829 3.19733 3.21753 Alpha virt. eigenvalues -- 3.21899 3.23536 3.24748 3.28759 3.30307 Alpha virt. eigenvalues -- 3.31335 3.32832 3.33781 3.34272 3.35296 Alpha virt. eigenvalues -- 3.36654 3.38443 3.39113 3.39589 3.40392 Alpha virt. eigenvalues -- 3.40929 3.42946 3.43100 3.44153 3.45049 Alpha virt. eigenvalues -- 3.46216 3.49812 3.52123 3.53490 3.56283 Alpha virt. eigenvalues -- 3.56702 3.59101 3.59747 3.60106 3.61357 Alpha virt. eigenvalues -- 3.65323 3.66280 3.68849 3.70723 3.72953 Alpha virt. eigenvalues -- 3.78738 3.82051 3.83483 3.84951 3.85157 Alpha virt. eigenvalues -- 3.85445 3.86204 3.87383 3.88693 3.94519 Alpha virt. eigenvalues -- 3.97120 3.98281 3.99882 4.01078 4.01624 Alpha virt. eigenvalues -- 4.02543 4.03333 4.06342 4.07291 4.08718 Alpha virt. eigenvalues -- 4.09618 4.10918 4.13395 4.16232 4.19304 Alpha virt. eigenvalues -- 4.24101 4.24478 4.32048 4.40274 4.72620 Alpha virt. eigenvalues -- 4.77540 4.79145 4.79799 4.81151 4.82507 Alpha virt. eigenvalues -- 4.83041 4.83598 4.84263 4.86415 4.88043 Alpha virt. eigenvalues -- 4.95940 4.99331 5.00117 5.06626 5.21218 Alpha virt. eigenvalues -- 5.29100 5.29500 5.30980 5.31649 5.32125 Alpha virt. eigenvalues -- 5.32719 5.35143 5.35289 5.35410 5.54032 Alpha virt. eigenvalues -- 5.60952 5.64261 5.67083 5.67458 5.68997 Alpha virt. eigenvalues -- 5.70528 5.73368 5.76098 5.78652 5.86062 Alpha virt. eigenvalues -- 23.39340 23.41702 23.44467 23.75740 23.78165 Alpha virt. eigenvalues -- 23.80600 23.84479 23.85051 23.86765 23.87318 Alpha virt. eigenvalues -- 23.88814 23.89668 23.92634 23.99134 24.03285 Alpha virt. eigenvalues -- 24.04172 24.05031 24.06240 24.08993 24.11852 Alpha virt. eigenvalues -- 24.13797 24.16202 49.83385 49.87634 49.88314 Alpha virt. eigenvalues -- 49.88760 49.89983 49.90508 49.91918 49.92581 Alpha virt. eigenvalues -- 49.94690 49.95490 50.01480 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.156914 2 C -0.093770 3 C 0.253692 4 C -0.207499 5 C 0.143327 6 C -0.138374 7 C -0.066603 8 C -0.186321 9 C -0.045493 10 C -0.064999 11 C 0.173561 12 C 0.156842 13 C 0.118957 14 O -0.347613 15 O -0.374120 16 O -0.378658 17 H 0.246981 18 O -0.359750 19 H 0.245537 20 O -0.368858 21 H 0.261441 22 O -0.404565 23 H 0.274629 24 H 0.109375 25 H 0.143255 26 C 0.129952 27 H 0.139322 28 C -0.005045 29 H 0.153161 30 H 0.121306 31 H 0.069136 32 H 0.102685 33 H 0.094303 34 O -0.416690 35 H 0.272136 36 C 0.424293 37 O -0.324356 38 H 0.120928 39 C -0.011646 40 C -0.221583 41 C 0.166496 42 C -0.056440 43 C 0.126090 44 C 0.140482 45 H 0.105877 46 O -0.356021 47 O -0.401177 48 O -0.418686 49 H 0.266720 50 H 0.272119 51 H 0.258750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156914 2 C 0.027535 3 C 0.253692 4 C -0.207499 5 C 0.143327 6 C -0.069237 7 C 0.186026 8 C -0.186321 9 C 0.057192 10 C 0.029304 11 C 0.173561 12 C 0.156842 13 C 0.118957 14 O -0.347613 15 O -0.374120 16 O -0.131676 17 H 0.000000 18 O -0.114213 19 H 0.000000 20 O -0.107417 21 H 0.000000 22 O -0.129936 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.269274 27 H 0.000000 28 C 0.148117 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.144554 35 H 0.000000 36 C 0.424293 37 O -0.324356 38 H 0.000000 39 C 0.109282 40 C -0.221583 41 C 0.166496 42 C 0.049437 43 C 0.126090 44 C 0.140482 45 H 0.000000 46 O -0.097271 47 O -0.129058 48 O -0.151966 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.784681 2 C -0.400250 3 C 0.837829 4 C -0.317281 5 C 0.696730 6 C -0.375973 7 C 0.112766 8 C -0.002949 9 C -0.177231 10 C -0.202421 11 C 0.530657 12 C 0.502801 13 C 0.351103 14 O -0.991507 15 O -0.965782 16 O -0.684674 17 H 0.277189 18 O -0.771703 19 H 0.293094 20 O -0.693055 21 H 0.320272 22 O -0.745089 23 H 0.341457 24 H -0.044896 25 H -0.025425 26 C 0.626140 27 H -0.062980 28 C 0.426509 29 H -0.012960 30 H 0.085061 31 H 0.009662 32 H 0.087616 33 H 0.071918 34 O -0.702895 35 H 0.318094 36 C 1.464527 37 O -0.844858 38 H 0.088080 39 C -0.098965 40 C -0.188671 41 C 0.521478 42 C -0.164650 43 C 0.392204 44 C 0.456827 45 H 0.065065 46 O -0.695918 47 O -0.759110 48 O -0.682160 49 H 0.295566 50 H 0.334809 51 H 0.319269 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.784681 2 C -0.315188 3 C 0.837829 4 C -0.317281 5 C 0.696730 6 C -0.366312 7 C 0.042445 8 C -0.002949 9 C -0.089616 10 C -0.130504 11 C 0.530657 12 C 0.502801 13 C 0.351103 14 O -0.991507 15 O -0.965782 16 O -0.407485 17 H 0.000000 18 O -0.478609 19 H 0.000000 20 O -0.372783 21 H 0.000000 22 O -0.403633 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.563160 27 H 0.000000 28 C 0.413549 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.384801 35 H 0.000000 36 C 1.464527 37 O -0.844858 38 H 0.000000 39 C -0.010884 40 C -0.188671 41 C 0.521478 42 C -0.099585 43 C 0.392204 44 C 0.456827 45 H 0.000000 46 O -0.376649 47 O -0.424301 48 O -0.386593 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15589.8038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9830 Y= 4.1123 Z= 0.1889 Tot= 5.7281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.3998 YY= -170.9130 ZZ= -194.3136 XY= 20.8992 XZ= 6.2933 YZ= -10.6862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.8090 YY= 2.2958 ZZ= -21.1048 XY= 20.8992 XZ= 6.2933 YZ= -10.6862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 231.3109 YYY= 105.6344 ZZZ= -16.6157 XYY= -26.5413 XXY= 60.6963 XXZ= -26.7470 XZZ= -24.1149 YZZ= -3.7484 YYZ= -4.9065 XYZ= 21.9239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8464.1046 YYYY= -6265.9969 ZZZZ= -2142.7173 XXXY= 814.2240 XXXZ= -27.3685 YYYX= 178.0987 YYYZ= -131.7752 ZZZX= 92.6153 ZZZY= -131.9130 XXYY= -2669.3657 XXZZ= -2141.7682 YYZZ= -1352.5303 XXYZ= -99.7913 YYXZ= 119.9062 ZZXY= 64.5692 N-N= 3.433434278001D+03 E-N=-1.079647702986D+04 KE= 1.671208071575D+03 Exact polarizability: 346.229 42.414 248.688 -1.089 -3.262 232.808 Approx polarizability: 501.711 83.513 384.654 1.138 -9.064 428.001 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 16:20:21 2008, MaxMem= 6442450944 cpu: 12.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.56704471D+00 1.61790806D+00 7.43141180D-02 Polarizability= 3.46228557D+02 4.24143355D+01 2.48687833D+02 -1.08879775D+00-3.26188587D+00 2.32808241D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878463 -0.000747275 -0.001779340 2 6 0.000225585 0.002243538 0.001622626 3 6 -0.001164883 -0.000930832 -0.000725723 4 6 0.002346888 -0.000574750 -0.001635951 5 6 0.001318779 0.000343672 0.000089733 6 6 -0.002981730 -0.000665184 0.000438519 7 6 0.000199751 0.000043211 0.000298535 8 6 -0.002223759 -0.000408899 -0.000139774 9 6 -0.000606178 0.000050659 0.002061293 10 6 0.000082499 0.000336847 -0.001979303 11 6 -0.000816023 -0.000712940 -0.002103317 12 6 -0.000044225 0.000267304 0.001851545 13 6 -0.001113670 -0.000439016 0.000909103 14 8 -0.001459005 0.001443576 -0.000670559 15 8 0.002549694 0.001931840 0.000488266 16 8 0.001531153 0.001077866 -0.000354792 17 1 -0.002939714 -0.003090877 -0.000869806 18 8 -0.000618868 0.002247955 0.001621348 19 1 -0.003731793 -0.001569235 0.000837673 20 8 -0.001441425 -0.000011995 0.001751979 21 1 0.003262988 0.000944244 0.002199270 22 8 0.000242332 0.000880764 0.001945497 23 1 0.003287799 0.000786076 -0.002017553 24 1 0.000259513 -0.000863895 -0.000132818 25 1 -0.000393062 0.000120465 -0.001278693 26 6 -0.000043235 -0.000660650 0.000131541 27 1 -0.000567123 0.000592441 -0.001163280 28 6 -0.000188206 -0.000465724 -0.000531207 29 1 0.000584266 -0.000689430 0.000946019 30 1 0.000220011 0.001107802 0.001030597 31 1 -0.000915176 -0.000684948 0.000089984 32 1 -0.000983826 -0.000797057 0.001006246 33 1 -0.000429412 -0.000064238 -0.001290831 34 8 0.001141752 0.001942534 0.000665194 35 1 0.000596106 -0.001426198 -0.003917315 36 6 -0.007588443 -0.006954645 0.010246468 37 8 0.008988032 0.006091384 -0.010077857 38 1 0.000993149 0.001133942 -0.000338657 39 6 0.001948142 0.001859566 0.000220125 40 6 -0.000522587 0.001231669 -0.001872298 41 6 -0.000999282 0.000248966 -0.000738418 42 6 -0.002384520 -0.000222001 -0.000903530 43 6 0.001894243 -0.001028619 0.001746664 44 6 -0.000108411 -0.001532539 0.001161693 45 1 -0.001015031 -0.000412480 -0.000629007 46 8 0.000487627 0.002116718 -0.000763841 47 8 0.000687177 0.003282591 -0.001446397 48 8 0.002186279 0.001588599 0.000623384 49 1 -0.003745111 -0.002075824 -0.001235350 50 1 -0.001379578 -0.004354353 0.001799808 51 1 0.002492043 -0.002530626 0.002812505 ------------------------------------------------------------------- Cartesian Forces: Max 0.010246468 RMS 0.002240851 Leave Link 716 at Fri Jun 20 16:20:22 2008, MaxMem= 6442450944 cpu: 4.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Fri Jun 20 16:20:23 2008, MaxMem= 6442450944 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 16:20:23 2008, MaxMem= 6442450944 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 16:20:26 2008, MaxMem= 6442450944 cpu: 29.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 16:20:26 2008, MaxMem= 6442450944 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 16:20:30 2008, MaxMem= 6442450944 cpu: 28.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.07782829241 DIIS: error= 4.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07782829241 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=3.79D-03 OVMax= 1.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -1677.07794619329 Delta-E= -0.000117900877 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1677.07794619329 IErMin= 1 ErrMin= 4.87D-04 ErrMax= 5.99D-04 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 Coeff-Com: 0.548D+00 0.452D+00 Coeff-En: 0.397D+00 0.603D+00 Coeff: 0.441D+00 0.559D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=2.29D-03 DE=-1.18D-04 OVMax= 9.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 6.94D-01 E= -1677.07814946624 Delta-E= -0.000203272952 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07814946624 IErMin= 3 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.210D+00 0.368D+00 0.423D+00 Coeff-En: 0.000D+00 0.302D+00 0.698D+00 Coeff: 0.209D+00 0.368D+00 0.424D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=9.32D-04 DE=-2.03D-04 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.32D-06 CP: 1.00D+00 7.31D-01 5.99D-01 E= -1677.07827058459 Delta-E= -0.000121118351 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07827058459 IErMin= 4 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 1.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-01 0.116D+00 0.193D+00 0.642D+00 Coeff: 0.483D-01 0.116D+00 0.193D+00 0.642D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=1.67D-04 DE=-1.21D-04 OVMax= 4.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 7.31D-01 6.49D-01 7.71D-01 E= -1677.07827243069 Delta-E= -0.000001846096 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07827243069 IErMin= 5 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.369D-01 0.762D-01 0.409D+00 0.467D+00 Coeff: 0.103D-01 0.369D-01 0.762D-01 0.409D+00 0.467D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=8.82D-05 DE=-1.85D-06 OVMax= 1.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 7.29D-01 6.50D-01 8.40D-01 6.97D-01 E= -1677.07827295648 Delta-E= -0.000000525787 Rises=F Damp=F DIIS: error= 9.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07827295648 IErMin= 6 ErrMin= 9.43D-06 ErrMax= 9.43D-06 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 7.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02 0.810D-02 0.178D-01 0.150D+00 0.283D+00 0.539D+00 Coeff: 0.103D-02 0.810D-02 0.178D-01 0.150D+00 0.283D+00 0.539D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=2.74D-05 DE=-5.26D-07 OVMax= 7.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 7.30D-01 6.46D-01 8.55D-01 7.22D-01 CP: 6.84D-01 E= -1677.07827302301 Delta-E= -0.000000066537 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07827302301 IErMin= 7 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.953D-03 0.191D-02 0.399D-01 0.117D+00 0.332D+00 Coeff-Com: 0.508D+00 Coeff: -0.363D-03 0.953D-03 0.191D-02 0.399D-01 0.117D+00 0.332D+00 Coeff: 0.508D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.35D-05 DE=-6.65D-08 OVMax= 1.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 7.30D-01 6.46D-01 8.55D-01 7.22D-01 CP: 7.02D-01 6.67D-01 E= -1677.07827303123 Delta-E= -0.000000008220 Rises=F Damp=F DIIS: error= 8.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07827303123 IErMin= 8 ErrMin= 8.73D-07 ErrMax= 8.73D-07 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03-0.283D-03-0.493D-03 0.245D-02 0.271D-01 0.112D+00 Coeff-Com: 0.285D+00 0.574D+00 Coeff: -0.266D-03-0.283D-03-0.493D-03 0.245D-02 0.271D-01 0.112D+00 Coeff: 0.285D+00 0.574D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=2.57D-06 DE=-8.22D-09 OVMax= 6.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 7.30D-01 6.46D-01 8.54D-01 7.29D-01 CP: 7.16D-01 7.02D-01 6.95D-01 E= -1677.07827303195 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07827303195 IErMin= 9 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.212D-03-0.242D-03-0.191D-02 0.511D-02 0.347D-01 Coeff-Com: 0.114D+00 0.307D+00 0.541D+00 Coeff: -0.105D-03-0.212D-03-0.242D-03-0.191D-02 0.511D-02 0.347D-01 Coeff: 0.114D+00 0.307D+00 0.541D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.13D-06 DE=-7.15D-10 OVMax= 3.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 7.30D-01 6.46D-01 8.54D-01 7.30D-01 CP: 7.20D-01 7.02D-01 7.31D-01 6.58D-01 E= -1677.07827303232 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1677.07827303232 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04-0.120D-03-0.800D-04-0.151D-02-0.689D-03 0.580D-02 Coeff-Com: 0.292D-01 0.978D-01 0.305D+00 0.564D+00 Coeff: -0.360D-04-0.120D-03-0.800D-04-0.151D-02-0.689D-03 0.580D-02 Coeff: 0.292D-01 0.978D-01 0.305D+00 0.564D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=3.18D-07 DE=-3.77D-10 OVMax= 1.19D-06 SCF Done: E(RB+HF-LYP) = -1677.07827303 A.U. after 10 cycles Convg = 0.6597D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671201989879D+03 PE=-1.079658454827D+04 EE= 4.014870007356D+03 Leave Link 502 at Fri Jun 20 16:24:01 2008, MaxMem= 6442450944 cpu: 2961.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.14088475D+02 Leave Link 801 at Fri Jun 20 16:24:01 2008, MaxMem= 6442450944 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 16:24:16 2008, MaxMem= 6442450944 cpu: 70.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 16:24:31 2008, MaxMem= 6442450944 cpu: 21.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 16:37:14 2008, MaxMem= 6442450944 cpu: 11134.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 3 vectors were produced by pass 24. 1 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.345113D+03 2 0.417238D+02 0.249448D+03 3 -0.685268D+00 -0.398056D+01 0.233238D+03 Isotropic polarizability for W= 0.000000 275.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 16:57:04 2008, MaxMem= 6442450944 cpu: 16958.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16461 -19.16150 -19.16007 -19.15927 -19.15893 Alpha occ. eigenvalues -- -19.15870 -19.15626 -19.15560 -19.14551 -19.14531 Alpha occ. eigenvalues -- -19.10031 -10.30265 -10.24839 -10.24690 -10.24664 Alpha occ. eigenvalues -- -10.24641 -10.24569 -10.24314 -10.24025 -10.23999 Alpha occ. eigenvalues -- -10.23930 -10.23583 -10.23317 -10.19366 -10.18690 Alpha occ. eigenvalues -- -10.18634 -10.18520 -10.17988 -10.17744 -10.17468 Alpha occ. eigenvalues -- -10.17308 -10.16741 -10.16522 -1.09668 -1.08908 Alpha occ. eigenvalues -- -1.08671 -1.07697 -1.07225 -1.06904 -1.06848 Alpha occ. eigenvalues -- -1.06617 -1.05027 -1.04928 -1.01692 -0.86500 Alpha occ. eigenvalues -- -0.86256 -0.85576 -0.81797 -0.78305 -0.76414 Alpha occ. eigenvalues -- -0.75213 -0.74871 -0.74500 -0.74058 -0.68540 Alpha occ. eigenvalues -- -0.67059 -0.65533 -0.65091 -0.64704 -0.63522 Alpha occ. eigenvalues -- -0.62238 -0.60095 -0.59644 -0.57335 -0.56879 Alpha occ. eigenvalues -- -0.56439 -0.55659 -0.54957 -0.54291 -0.52220 Alpha occ. eigenvalues -- -0.51838 -0.51671 -0.50393 -0.49959 -0.49474 Alpha occ. eigenvalues -- -0.48357 -0.47692 -0.46877 -0.45984 -0.44997 Alpha occ. eigenvalues -- -0.44767 -0.44684 -0.44510 -0.44155 -0.43658 Alpha occ. eigenvalues -- -0.42509 -0.42193 -0.41926 -0.41751 -0.40961 Alpha occ. eigenvalues -- -0.40538 -0.40207 -0.39780 -0.39600 -0.39180 Alpha occ. eigenvalues -- -0.38898 -0.38666 -0.38564 -0.38219 -0.37515 Alpha occ. eigenvalues -- -0.36950 -0.36546 -0.36477 -0.36280 -0.36049 Alpha occ. eigenvalues -- -0.35449 -0.34609 -0.33980 -0.32390 -0.31685 Alpha occ. eigenvalues -- -0.30206 -0.28768 -0.27500 -0.23142 -0.22953 Alpha occ. eigenvalues -- -0.22759 -0.22349 -0.22109 -0.21678 Alpha virt. eigenvalues -- -0.03954 -0.00585 0.00100 0.00218 0.00295 Alpha virt. eigenvalues -- 0.00582 0.01274 0.01540 0.02171 0.02496 Alpha virt. eigenvalues -- 0.03921 0.04071 0.04956 0.06303 0.07242 Alpha virt. eigenvalues -- 0.07750 0.08258 0.08743 0.09286 0.09427 Alpha virt. eigenvalues -- 0.10273 0.10502 0.11257 0.11922 0.13516 Alpha virt. eigenvalues -- 0.15144 0.15648 0.16222 0.16534 0.17109 Alpha virt. eigenvalues -- 0.17289 0.18452 0.19345 0.20944 0.21167 Alpha virt. eigenvalues -- 0.21854 0.22919 0.22976 0.23842 0.24139 Alpha virt. eigenvalues -- 0.24493 0.24766 0.25499 0.26210 0.27598 Alpha virt. eigenvalues -- 0.28320 0.29190 0.29654 0.30094 0.30565 Alpha virt. eigenvalues -- 0.30916 0.31892 0.31962 0.32475 0.32823 Alpha virt. eigenvalues -- 0.33986 0.34695 0.34976 0.35594 0.35857 Alpha virt. eigenvalues -- 0.36427 0.36891 0.37422 0.38114 0.38167 Alpha virt. eigenvalues -- 0.38803 0.39171 0.39341 0.39923 0.40211 Alpha virt. eigenvalues -- 0.40749 0.41147 0.41509 0.42023 0.42461 Alpha virt. eigenvalues -- 0.42738 0.42985 0.43281 0.43448 0.43717 Alpha virt. eigenvalues -- 0.44110 0.44479 0.44580 0.44704 0.45703 Alpha virt. eigenvalues -- 0.45838 0.46244 0.46317 0.46745 0.47752 Alpha virt. eigenvalues -- 0.48091 0.48404 0.48598 0.48884 0.49209 Alpha virt. eigenvalues -- 0.49927 0.50586 0.50653 0.51789 0.52283 Alpha virt. eigenvalues -- 0.52325 0.53348 0.53679 0.54252 0.54534 Alpha virt. eigenvalues -- 0.55623 0.56134 0.56429 0.57620 0.57873 Alpha virt. eigenvalues -- 0.58675 0.59646 0.60039 0.60735 0.60952 Alpha virt. eigenvalues -- 0.61785 0.62155 0.62563 0.63219 0.63362 Alpha virt. eigenvalues -- 0.63849 0.64160 0.64381 0.64824 0.65241 Alpha virt. eigenvalues -- 0.65895 0.66524 0.67381 0.68082 0.68241 Alpha virt. eigenvalues -- 0.68832 0.70819 0.71129 0.71569 0.72153 Alpha virt. eigenvalues -- 0.72667 0.73011 0.74140 0.75404 0.76219 Alpha virt. eigenvalues -- 0.76497 0.77294 0.77521 0.78255 0.78957 Alpha virt. eigenvalues -- 0.79435 0.79679 0.80465 0.81244 0.82095 Alpha virt. eigenvalues -- 0.82275 0.83019 0.83502 0.84384 0.84550 Alpha virt. eigenvalues -- 0.85053 0.85493 0.85920 0.86149 0.86626 Alpha virt. eigenvalues -- 0.87006 0.87594 0.87901 0.88630 0.89288 Alpha virt. eigenvalues -- 0.89525 0.90047 0.90415 0.91532 0.91856 Alpha virt. eigenvalues -- 0.92667 0.92912 0.94216 0.94305 0.95360 Alpha virt. eigenvalues -- 0.95985 0.96852 0.97420 0.98151 0.99333 Alpha virt. eigenvalues -- 0.99832 1.00325 1.00842 1.01146 1.01422 Alpha virt. eigenvalues -- 1.02519 1.03425 1.04313 1.05217 1.05528 Alpha virt. eigenvalues -- 1.06314 1.07098 1.08195 1.08582 1.09270 Alpha virt. eigenvalues -- 1.09788 1.10251 1.11668 1.11975 1.12520 Alpha virt. eigenvalues -- 1.13490 1.14001 1.14493 1.15018 1.16211 Alpha virt. eigenvalues -- 1.17170 1.17313 1.18136 1.19245 1.19820 Alpha virt. eigenvalues -- 1.20130 1.21326 1.21917 1.22554 1.23299 Alpha virt. eigenvalues -- 1.24345 1.25134 1.27883 1.28458 1.30540 Alpha virt. eigenvalues -- 1.32308 1.34396 1.35753 1.36446 1.37210 Alpha virt. eigenvalues -- 1.37540 1.38627 1.39143 1.39793 1.39996 Alpha virt. eigenvalues -- 1.40158 1.40863 1.41230 1.41741 1.43461 Alpha virt. eigenvalues -- 1.44585 1.44916 1.46376 1.46992 1.47262 Alpha virt. eigenvalues -- 1.47620 1.47931 1.48731 1.49321 1.49604 Alpha virt. eigenvalues -- 1.50444 1.51329 1.51941 1.52395 1.53045 Alpha virt. eigenvalues -- 1.53747 1.54324 1.54856 1.55064 1.55439 Alpha virt. eigenvalues -- 1.56337 1.56449 1.56906 1.57577 1.57923 Alpha virt. eigenvalues -- 1.58722 1.59187 1.59287 1.60460 1.60651 Alpha virt. eigenvalues -- 1.60715 1.61685 1.62379 1.63038 1.63889 Alpha virt. eigenvalues -- 1.64257 1.65061 1.66084 1.66678 1.67445 Alpha virt. eigenvalues -- 1.67866 1.68434 1.70101 1.70449 1.71130 Alpha virt. eigenvalues -- 1.72075 1.72298 1.73608 1.73792 1.74040 Alpha virt. eigenvalues -- 1.75927 1.75962 1.76970 1.78043 1.78517 Alpha virt. eigenvalues -- 1.79948 1.80157 1.82021 1.82704 1.82936 Alpha virt. eigenvalues -- 1.84472 1.84582 1.85569 1.86066 1.86429 Alpha virt. eigenvalues -- 1.87210 1.88789 1.89425 1.89917 1.90061 Alpha virt. eigenvalues -- 1.90429 1.91127 1.91992 1.92369 1.92886 Alpha virt. eigenvalues -- 1.93632 1.93884 1.94550 1.95169 1.95339 Alpha virt. eigenvalues -- 1.96050 1.96261 1.97036 1.97658 1.98618 Alpha virt. eigenvalues -- 1.99079 1.99113 1.99454 2.00356 2.00777 Alpha virt. eigenvalues -- 2.01122 2.02132 2.02452 2.03008 2.03744 Alpha virt. eigenvalues -- 2.04787 2.05304 2.07446 2.08679 2.10803 Alpha virt. eigenvalues -- 2.13310 2.14131 2.15618 2.17023 2.17761 Alpha virt. eigenvalues -- 2.18158 2.19589 2.19915 2.22486 2.23550 Alpha virt. eigenvalues -- 2.26034 2.27043 2.27903 2.28203 2.29582 Alpha virt. eigenvalues -- 2.30258 2.30651 2.31958 2.32542 2.34020 Alpha virt. eigenvalues -- 2.34602 2.36955 2.37148 2.40769 2.41729 Alpha virt. eigenvalues -- 2.42247 2.44474 2.44997 2.47915 2.48840 Alpha virt. eigenvalues -- 2.49975 2.50203 2.50771 2.51384 2.52899 Alpha virt. eigenvalues -- 2.53163 2.54491 2.54750 2.56344 2.56539 Alpha virt. eigenvalues -- 2.56812 2.57863 2.59192 2.60261 2.61921 Alpha virt. eigenvalues -- 2.63013 2.63979 2.64075 2.64644 2.65299 Alpha virt. eigenvalues -- 2.65656 2.65804 2.66817 2.67423 2.67820 Alpha virt. eigenvalues -- 2.68458 2.68933 2.69824 2.71377 2.71558 Alpha virt. eigenvalues -- 2.72540 2.73311 2.74053 2.75582 2.78088 Alpha virt. eigenvalues -- 2.80745 2.81376 2.81960 2.83744 2.85228 Alpha virt. eigenvalues -- 2.86732 2.87660 2.89408 2.90765 2.91491 Alpha virt. eigenvalues -- 2.92619 2.93330 2.93668 2.94312 2.95426 Alpha virt. eigenvalues -- 2.96164 2.96840 2.98358 2.98631 2.99633 Alpha virt. eigenvalues -- 3.00837 3.01769 3.02967 3.04045 3.04984 Alpha virt. eigenvalues -- 3.05666 3.05965 3.06184 3.06882 3.07570 Alpha virt. eigenvalues -- 3.07722 3.08349 3.08505 3.09115 3.09634 Alpha virt. eigenvalues -- 3.11125 3.12266 3.13470 3.14280 3.14356 Alpha virt. eigenvalues -- 3.15231 3.16224 3.16489 3.16661 3.16913 Alpha virt. eigenvalues -- 3.17609 3.17772 3.19440 3.20418 3.20601 Alpha virt. eigenvalues -- 3.21834 3.23006 3.25047 3.29545 3.30474 Alpha virt. eigenvalues -- 3.31223 3.32084 3.34608 3.35072 3.35245 Alpha virt. eigenvalues -- 3.36132 3.38274 3.39108 3.40026 3.40640 Alpha virt. eigenvalues -- 3.41765 3.42555 3.42761 3.43381 3.44811 Alpha virt. eigenvalues -- 3.45934 3.50891 3.52998 3.53375 3.55174 Alpha virt. eigenvalues -- 3.57963 3.58659 3.59727 3.59749 3.61298 Alpha virt. eigenvalues -- 3.65896 3.67444 3.67957 3.69872 3.72935 Alpha virt. eigenvalues -- 3.79009 3.81737 3.83964 3.84635 3.85557 Alpha virt. eigenvalues -- 3.85723 3.86932 3.87492 3.88114 3.94590 Alpha virt. eigenvalues -- 3.97027 4.00095 4.00633 4.01071 4.01428 Alpha virt. eigenvalues -- 4.01704 4.02039 4.06972 4.07797 4.08657 Alpha virt. eigenvalues -- 4.09779 4.10632 4.12574 4.16288 4.19369 Alpha virt. eigenvalues -- 4.23569 4.25165 4.31437 4.40108 4.74725 Alpha virt. eigenvalues -- 4.75730 4.79564 4.81077 4.81624 4.81745 Alpha virt. eigenvalues -- 4.82968 4.84049 4.84993 4.86226 4.86264 Alpha virt. eigenvalues -- 4.96403 4.98943 5.00401 5.06950 5.21533 Alpha virt. eigenvalues -- 5.28883 5.30896 5.31047 5.31333 5.33138 Alpha virt. eigenvalues -- 5.33408 5.33461 5.34121 5.35925 5.54506 Alpha virt. eigenvalues -- 5.62447 5.62995 5.67629 5.68632 5.68839 Alpha virt. eigenvalues -- 5.69492 5.74336 5.75239 5.78338 5.86261 Alpha virt. eigenvalues -- 23.40615 23.41536 23.43348 23.75665 23.77745 Alpha virt. eigenvalues -- 23.81030 23.84960 23.85981 23.87082 23.87440 Alpha virt. eigenvalues -- 23.87953 23.89774 23.91724 24.00602 24.02709 Alpha virt. eigenvalues -- 24.03292 24.06152 24.06490 24.07628 24.13254 Alpha virt. eigenvalues -- 24.13612 24.14852 49.85449 49.85860 49.88455 Alpha virt. eigenvalues -- 49.90027 49.90656 49.90730 49.91110 49.93517 Alpha virt. eigenvalues -- 49.93773 49.94422 50.01970 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.158371 2 C -0.101978 3 C 0.253819 4 C -0.209204 5 C 0.146357 6 C -0.134558 7 C -0.066690 8 C -0.186144 9 C -0.041809 10 C -0.066581 11 C 0.171648 12 C 0.158248 13 C 0.114381 14 O -0.351087 15 O -0.381036 16 O -0.371280 17 H 0.254315 18 O -0.369240 19 H 0.248569 20 O -0.368658 21 H 0.256602 22 O -0.410873 23 H 0.270367 24 H 0.124776 25 H 0.141446 26 C 0.130424 27 H 0.129546 28 C -0.001951 29 H 0.159066 30 H 0.106596 31 H 0.078448 32 H 0.106015 33 H 0.094081 34 O -0.426764 35 H 0.274412 36 C 0.422551 37 O -0.331548 38 H 0.109636 39 C -0.018603 40 C -0.222927 41 C 0.168095 42 C -0.055667 43 C 0.133257 44 C 0.143745 45 H 0.108728 46 O -0.362488 47 O -0.394921 48 O -0.406672 49 H 0.270581 50 H 0.281744 51 H 0.264853 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158371 2 C 0.004618 3 C 0.253819 4 C -0.209204 5 C 0.146357 6 C -0.056110 7 C 0.199533 8 C -0.186144 9 C 0.064206 10 C 0.027499 11 C 0.171648 12 C 0.158248 13 C 0.114381 14 O -0.351087 15 O -0.381036 16 O -0.116965 17 H 0.000000 18 O -0.120671 19 H 0.000000 20 O -0.112056 21 H 0.000000 22 O -0.140506 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.259971 27 H 0.000000 28 C 0.157115 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.152352 35 H 0.000000 36 C 0.422551 37 O -0.331548 38 H 0.000000 39 C 0.091033 40 C -0.222927 41 C 0.168095 42 C 0.053061 43 C 0.133257 44 C 0.143745 45 H 0.000000 46 O -0.097635 47 O -0.113178 48 O -0.136091 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.779849 2 C -0.400471 3 C 0.829405 4 C -0.311427 5 C 0.701948 6 C -0.373375 7 C 0.104960 8 C 0.015442 9 C -0.179843 10 C -0.205829 11 C 0.532059 12 C 0.503159 13 C 0.341694 14 O -0.997404 15 O -0.967629 16 O -0.683925 17 H 0.288863 18 O -0.778853 19 H 0.295687 20 O -0.692268 21 H 0.314416 22 O -0.746961 23 H 0.335593 24 H -0.029603 25 H -0.024635 26 C 0.611146 27 H -0.069234 28 C 0.428374 29 H -0.006342 30 H 0.073267 31 H 0.018077 32 H 0.090817 33 H 0.073516 34 O -0.711052 35 H 0.319645 36 C 1.489378 37 O -0.861410 38 H 0.078984 39 C -0.090002 40 C -0.223936 41 C 0.511524 42 C -0.153049 43 C 0.411174 44 C 0.454592 45 H 0.064643 46 O -0.699522 47 O -0.761864 48 O -0.673492 49 H 0.301801 50 H 0.346605 51 H 0.325507 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.779849 2 C -0.327204 3 C 0.829405 4 C -0.311427 5 C 0.701948 6 C -0.355298 7 C 0.050721 8 C 0.015442 9 C -0.089026 10 C -0.132313 11 C 0.532059 12 C 0.503159 13 C 0.341694 14 O -0.997404 15 O -0.967629 16 O -0.395062 17 H 0.000000 18 O -0.483166 19 H 0.000000 20 O -0.377852 21 H 0.000000 22 O -0.411368 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.541912 27 H 0.000000 28 C 0.422032 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.391407 35 H 0.000000 36 C 1.489378 37 O -0.861410 38 H 0.000000 39 C -0.011019 40 C -0.223936 41 C 0.511524 42 C -0.088406 43 C 0.411174 44 C 0.454592 45 H 0.000000 46 O -0.374015 47 O -0.415259 48 O -0.371691 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15588.7628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3872 Y= 6.5040 Z= 0.1541 Tot= 7.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.4122 YY= -169.1599 ZZ= -194.6542 XY= 20.3526 XZ= 7.8675 YZ= -11.4906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.3299 YY= 3.5822 ZZ= -21.9121 XY= 20.3526 XZ= 7.8675 YZ= -11.4906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 242.3943 YYY= 147.7765 ZZZ= -16.9459 XYY= -26.3341 XXY= 86.6863 XXZ= -23.5035 XZZ= -23.8127 YZZ= 2.1866 YYZ= -7.2270 XYZ= 24.3788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8434.6745 YYYY= -6203.0709 ZZZZ= -2147.0800 XXXY= 849.1545 XXXZ= 4.4761 YYYX= 112.7953 YYYZ= -157.0469 ZZZX= 99.8734 ZZZY= -136.3297 XXYY= -2665.3432 XXZZ= -2145.4871 YYZZ= -1351.0479 XXYZ= -111.4267 YYXZ= 136.3791 ZZXY= 60.5851 N-N= 3.433434278001D+03 E-N=-1.079658456838D+04 KE= 1.671201989879D+03 Exact polarizability: 345.113 41.724 249.448 -0.685 -3.981 233.238 Approx polarizability: 499.584 82.269 386.796 2.029 -10.739 429.484 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 16:57:08 2008, MaxMem= 6442450944 cpu: 14.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.72604761D+00 2.55888610D+00 6.06347194D-02 Polarizability= 3.45112853D+02 4.17237742D+01 2.49447881D+02 -6.85268360D-01-3.98055638D+00 2.33238106D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002344940 0.000794073 -0.000560725 2 6 0.000220071 0.001623641 0.001779460 3 6 0.000382846 0.001345209 0.000195478 4 6 0.001548226 -0.002010464 -0.002095551 5 6 0.002174212 0.003672269 0.002209738 6 6 -0.002481083 -0.002041659 -0.000139203 7 6 0.000223883 0.000278156 -0.000011040 8 6 -0.001876142 -0.000670115 -0.000233257 9 6 -0.000720223 -0.000753849 0.002128713 10 6 -0.000130447 -0.000471858 -0.002123163 11 6 -0.000552094 -0.000244587 -0.000669845 12 6 0.001082910 0.000935162 0.000425027 13 6 0.001098763 0.000767740 0.001523889 14 8 0.001099089 -0.000904814 -0.000559443 15 8 0.000536210 -0.000206627 0.000300007 16 8 0.001093082 -0.002799906 -0.002316155 17 1 -0.002957695 -0.001735503 -0.000700199 18 8 0.000537217 0.000916922 0.001124702 19 1 -0.003974676 -0.000752160 0.000599844 20 8 -0.001642408 -0.001457373 0.000425480 21 1 0.003211127 0.002155973 0.002470460 22 8 -0.002024854 -0.001556419 0.001345847 23 1 0.003548342 0.002220991 -0.002010618 24 1 0.000260134 -0.001446926 -0.000146613 25 1 -0.000342995 0.000286494 -0.001244748 26 6 0.000850523 0.000700602 -0.000284593 27 1 -0.000578018 0.000512542 -0.000915016 28 6 -0.001403014 0.000512122 0.000429371 29 1 0.000596649 -0.000542796 0.001064018 30 1 0.000122413 0.001301445 0.000754867 31 1 -0.001265233 -0.000522458 -0.000143917 32 1 -0.001034649 -0.000319798 0.001167759 33 1 -0.000569967 0.000625080 -0.001336456 34 8 0.000293530 0.000176505 0.002013834 35 1 0.000406722 -0.000137179 -0.004215673 36 6 -0.010515573 -0.001999174 0.007266734 37 8 0.009107889 0.003095688 -0.008831041 38 1 0.000790062 0.001402840 -0.000228796 39 6 0.001488593 0.001723937 -0.000107700 40 6 0.000579973 -0.000024974 -0.000744525 41 6 -0.001406218 0.000139283 -0.000653383 42 6 -0.001908511 -0.000927912 -0.001092274 43 6 0.000226258 0.001616618 -0.000909786 44 6 0.002750083 0.001864772 0.000698433 45 1 -0.001314575 0.000032772 -0.000506654 46 8 0.000942698 0.001249683 -0.000832828 47 8 0.001960053 -0.000736110 0.001174759 48 8 0.000053734 -0.002626829 0.001243539 49 1 -0.003514798 -0.000684121 -0.001090620 50 1 -0.001534387 -0.002749752 0.001490142 51 1 0.002217328 -0.001627157 0.002871721 ------------------------------------------------------------------- Cartesian Forces: Max 0.010515573 RMS 0.002073814 Leave Link 716 at Fri Jun 20 16:57:08 2008, MaxMem= 6442450944 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Fri Jun 20 16:57:09 2008, MaxMem= 6442450944 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 16:57:09 2008, MaxMem= 6442450944 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 16:57:12 2008, MaxMem= 6442450944 cpu: 31.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 16:57:13 2008, MaxMem= 6442450944 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 16:57:16 2008, MaxMem= 6442450944 cpu: 25.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.07375431782 DIIS: error= 6.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07375431782 IErMin= 1 ErrMin= 6.11D-04 ErrMax= 6.11D-04 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=4.80D-03 OVMax= 1.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -1677.07364143501 Delta-E= 0.000112882811 Rises=F Damp=F DIIS: error= 9.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1677.07375431782 IErMin= 1 ErrMin= 6.11D-04 ErrMax= 9.07D-04 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: 0.605D+00 0.395D+00 Coeff-En: 0.564D+00 0.436D+00 Coeff: 0.574D+00 0.426D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=3.18D-03 DE= 1.13D-04 OVMax= 8.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 6.32D-01 E= -1677.07412082558 Delta-E= -0.000479390566 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07412082558 IErMin= 3 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.242D+00 0.254D+00 0.504D+00 Coeff-En: 0.000D+00 0.456D-01 0.954D+00 Coeff: 0.242D+00 0.253D+00 0.505D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=5.76D-04 DE=-4.79D-04 OVMax= 2.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.02D-06 CP: 1.00D+00 6.21D-01 7.39D-01 E= -1677.07416863700 Delta-E= -0.000047811418 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07416863700 IErMin= 4 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 5.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-01 0.746D-01 0.220D+00 0.637D+00 Coeff: 0.683D-01 0.746D-01 0.220D+00 0.637D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=1.77D-04 DE=-4.78D-05 OVMax= 4.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 6.17D-01 7.87D-01 7.65D-01 E= -1677.07417035057 Delta-E= -0.000001713577 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07417035057 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01 0.163D-01 0.638D-01 0.349D+00 0.556D+00 Coeff: 0.143D-01 0.163D-01 0.638D-01 0.349D+00 0.556D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=7.06D-05 DE=-1.71D-06 OVMax= 1.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 6.16D-01 7.87D-01 8.26D-01 7.57D-01 E= -1677.07417062499 Delta-E= -0.000000274415 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07417062499 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02 0.276D-02 0.106D-01 0.119D+00 0.312D+00 0.554D+00 Coeff: 0.214D-02 0.276D-02 0.106D-01 0.119D+00 0.312D+00 0.554D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=2.29D-05 DE=-2.74D-07 OVMax= 3.97D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 6.16D-01 7.85D-01 8.36D-01 7.60D-01 CP: 6.88D-01 E= -1677.07417065826 Delta-E= -0.000000033271 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07417065826 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 4.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03 0.349D-03 0.972D-03 0.331D-01 0.121D+00 0.289D+00 Coeff-Com: 0.555D+00 Coeff: 0.140D-03 0.349D-03 0.972D-03 0.331D-01 0.121D+00 0.289D+00 Coeff: 0.555D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=7.05D-06 DE=-3.33D-08 OVMax= 1.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.35D-08 CP: 1.00D+00 6.16D-01 7.85D-01 8.37D-01 7.66D-01 CP: 7.03D-01 7.23D-01 E= -1677.07417066024 Delta-E= -0.000000001983 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07417066024 IErMin= 8 ErrMin= 9.60D-07 ErrMax= 9.60D-07 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03-0.810D-04-0.438D-03 0.442D-02 0.342D-01 0.110D+00 Coeff-Com: 0.373D+00 0.479D+00 Coeff: -0.129D-03-0.810D-04-0.438D-03 0.442D-02 0.342D-01 0.110D+00 Coeff: 0.373D+00 0.479D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.66D-06 DE=-1.98D-09 OVMax= 7.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 6.16D-01 7.85D-01 8.36D-01 7.72D-01 CP: 7.10D-01 7.59D-01 5.41D-01 E= -1677.07417066082 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07417066082 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04-0.979D-04-0.205D-03-0.124D-03 0.985D-02 0.405D-01 Coeff-Com: 0.169D+00 0.287D+00 0.494D+00 Coeff: -0.837D-04-0.979D-04-0.205D-03-0.124D-03 0.985D-02 0.405D-01 Coeff: 0.169D+00 0.287D+00 0.494D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=7.57D-07 DE=-5.77D-10 OVMax= 1.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.25D-09 CP: 1.00D+00 6.16D-01 7.85D-01 8.36D-01 7.73D-01 CP: 7.13D-01 7.71D-01 5.83D-01 6.34D-01 E= -1677.07417066110 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1677.07417066110 IErMin=10 ErrMin= 6.37D-08 ErrMax= 6.37D-08 EMaxC= 1.00D-01 BMatC= 8.24D-12 BMatP= 7.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04-0.640D-04-0.530D-04-0.876D-03 0.861D-03 0.918D-02 Coeff-Com: 0.492D-01 0.106D+00 0.284D+00 0.552D+00 Coeff: -0.329D-04-0.640D-04-0.530D-04-0.876D-03 0.861D-03 0.918D-02 Coeff: 0.492D-01 0.106D+00 0.284D+00 0.552D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=1.82D-07 DE=-2.80D-10 OVMax= 8.25D-07 SCF Done: E(RB+HF-LYP) = -1677.07417066 A.U. after 10 cycles Convg = 0.4791D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671202886045D+03 PE=-1.079659939592D+04 EE= 4.014888061215D+03 Leave Link 502 at Fri Jun 20 17:00:46 2008, MaxMem= 6442450944 cpu: 2900.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.14073767D+02 Leave Link 801 at Fri Jun 20 17:00:47 2008, MaxMem= 6442450944 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 17:01:00 2008, MaxMem= 6442450944 cpu: 52.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 17:01:15 2008, MaxMem= 6442450944 cpu: 20.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 17:14:21 2008, MaxMem= 6442450944 cpu: 11171.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 3 vectors were produced by pass 24. 1 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 8.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.346037D+03 2 0.418707D+02 0.249344D+03 3 -0.686721D+00 -0.383355D+01 0.233538D+03 Isotropic polarizability for W= 0.000000 276.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 17:35:50 2008, MaxMem= 6442450944 cpu: 17614.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17468 -19.16683 -19.16439 -19.16354 -19.15515 Alpha occ. eigenvalues -- -19.15339 -19.15099 -19.15072 -19.14788 -19.13287 Alpha occ. eigenvalues -- -19.10620 -10.30857 -10.25494 -10.24883 -10.24734 Alpha occ. eigenvalues -- -10.24711 -10.24613 -10.24423 -10.24410 -10.24135 Alpha occ. eigenvalues -- -10.23276 -10.22662 -10.22450 -10.20057 -10.19292 Alpha occ. eigenvalues -- -10.18970 -10.18115 -10.18031 -10.17976 -10.17693 Alpha occ. eigenvalues -- -10.16677 -10.16196 -10.15931 -1.10129 -1.09769 Alpha occ. eigenvalues -- -1.07757 -1.07712 -1.07667 -1.07354 -1.06439 Alpha occ. eigenvalues -- -1.05718 -1.05697 -1.03783 -1.02220 -0.86983 Alpha occ. eigenvalues -- -0.86181 -0.85122 -0.81802 -0.78000 -0.77110 Alpha occ. eigenvalues -- -0.75936 -0.74722 -0.73775 -0.73642 -0.68250 Alpha occ. eigenvalues -- -0.67283 -0.66031 -0.65843 -0.64051 -0.63601 Alpha occ. eigenvalues -- -0.61545 -0.60334 -0.59546 -0.57447 -0.56952 Alpha occ. eigenvalues -- -0.56242 -0.55670 -0.54847 -0.53852 -0.52960 Alpha occ. eigenvalues -- -0.52585 -0.50801 -0.50162 -0.50012 -0.49711 Alpha occ. eigenvalues -- -0.48062 -0.47569 -0.46635 -0.46312 -0.45572 Alpha occ. eigenvalues -- -0.45115 -0.44865 -0.44424 -0.43806 -0.43587 Alpha occ. eigenvalues -- -0.42673 -0.42501 -0.41936 -0.41012 -0.40754 Alpha occ. eigenvalues -- -0.40589 -0.40298 -0.40004 -0.39700 -0.39528 Alpha occ. eigenvalues -- -0.39010 -0.38895 -0.38442 -0.37642 -0.37539 Alpha occ. eigenvalues -- -0.37108 -0.36737 -0.36165 -0.35664 -0.35292 Alpha occ. eigenvalues -- -0.35035 -0.34776 -0.34197 -0.32962 -0.31127 Alpha occ. eigenvalues -- -0.30257 -0.28766 -0.28080 -0.23864 -0.22923 Alpha occ. eigenvalues -- -0.22760 -0.22227 -0.21947 -0.20796 Alpha virt. eigenvalues -- -0.04586 -0.00557 -0.00225 0.00069 0.00373 Alpha virt. eigenvalues -- 0.00828 0.01163 0.01495 0.02205 0.02777 Alpha virt. eigenvalues -- 0.03289 0.03473 0.05618 0.06002 0.06996 Alpha virt. eigenvalues -- 0.08220 0.08568 0.08765 0.09140 0.09760 Alpha virt. eigenvalues -- 0.10422 0.10803 0.11076 0.12197 0.13569 Alpha virt. eigenvalues -- 0.14723 0.15549 0.16091 0.16580 0.17479 Alpha virt. eigenvalues -- 0.17688 0.17964 0.19316 0.20657 0.21129 Alpha virt. eigenvalues -- 0.21763 0.22515 0.22682 0.23939 0.24064 Alpha virt. eigenvalues -- 0.24670 0.25081 0.25426 0.25990 0.27870 Alpha virt. eigenvalues -- 0.28853 0.29154 0.29377 0.29664 0.30461 Alpha virt. eigenvalues -- 0.30861 0.31456 0.31885 0.32553 0.33140 Alpha virt. eigenvalues -- 0.34083 0.34688 0.35012 0.35770 0.35919 Alpha virt. eigenvalues -- 0.36461 0.36987 0.37215 0.37925 0.38196 Alpha virt. eigenvalues -- 0.38554 0.39264 0.39370 0.39653 0.40563 Alpha virt. eigenvalues -- 0.40702 0.41234 0.41630 0.41913 0.42443 Alpha virt. eigenvalues -- 0.42786 0.42978 0.43225 0.43541 0.43930 Alpha virt. eigenvalues -- 0.44216 0.44463 0.44664 0.44862 0.45813 Alpha virt. eigenvalues -- 0.45993 0.46076 0.46390 0.46811 0.47544 Alpha virt. eigenvalues -- 0.48055 0.48213 0.48647 0.49157 0.49208 Alpha virt. eigenvalues -- 0.49602 0.50684 0.50895 0.51691 0.52219 Alpha virt. eigenvalues -- 0.52428 0.53393 0.53747 0.54400 0.54683 Alpha virt. eigenvalues -- 0.55663 0.55983 0.56472 0.57448 0.57626 Alpha virt. eigenvalues -- 0.58434 0.59730 0.59925 0.60609 0.61017 Alpha virt. eigenvalues -- 0.61563 0.62391 0.62539 0.62963 0.63625 Alpha virt. eigenvalues -- 0.63978 0.64291 0.64525 0.65049 0.65423 Alpha virt. eigenvalues -- 0.65896 0.66652 0.67380 0.67900 0.68262 Alpha virt. eigenvalues -- 0.68795 0.70486 0.70942 0.71779 0.72274 Alpha virt. eigenvalues -- 0.72299 0.73097 0.74277 0.75568 0.75851 Alpha virt. eigenvalues -- 0.76743 0.76879 0.77823 0.78536 0.78966 Alpha virt. eigenvalues -- 0.79113 0.79551 0.80531 0.81456 0.81880 Alpha virt. eigenvalues -- 0.82796 0.83401 0.83652 0.84187 0.84612 Alpha virt. eigenvalues -- 0.84657 0.85434 0.85500 0.86343 0.86770 Alpha virt. eigenvalues -- 0.86992 0.87817 0.88240 0.88676 0.89354 Alpha virt. eigenvalues -- 0.89706 0.89999 0.90474 0.91729 0.91998 Alpha virt. eigenvalues -- 0.92631 0.93382 0.93950 0.94057 0.95481 Alpha virt. eigenvalues -- 0.96268 0.96895 0.97301 0.98231 0.99201 Alpha virt. eigenvalues -- 0.99823 1.00468 1.00833 1.01216 1.01573 Alpha virt. eigenvalues -- 1.02147 1.03599 1.04223 1.05666 1.05725 Alpha virt. eigenvalues -- 1.06529 1.07302 1.08015 1.08506 1.09266 Alpha virt. eigenvalues -- 1.09500 1.10225 1.11598 1.12331 1.12834 Alpha virt. eigenvalues -- 1.13075 1.14168 1.14382 1.15230 1.16068 Alpha virt. eigenvalues -- 1.16983 1.17487 1.18056 1.19457 1.19544 Alpha virt. eigenvalues -- 1.20381 1.21349 1.21918 1.22850 1.23441 Alpha virt. eigenvalues -- 1.24026 1.24965 1.28034 1.28384 1.30640 Alpha virt. eigenvalues -- 1.32324 1.34202 1.35562 1.35811 1.37165 Alpha virt. eigenvalues -- 1.38066 1.38491 1.39079 1.39609 1.39647 Alpha virt. eigenvalues -- 1.40508 1.40759 1.41581 1.42124 1.43421 Alpha virt. eigenvalues -- 1.44390 1.45117 1.46244 1.46996 1.47204 Alpha virt. eigenvalues -- 1.47553 1.47880 1.48848 1.49303 1.49657 Alpha virt. eigenvalues -- 1.50470 1.51127 1.51862 1.52314 1.53246 Alpha virt. eigenvalues -- 1.53740 1.53945 1.54613 1.55205 1.55540 Alpha virt. eigenvalues -- 1.56288 1.56373 1.57005 1.57531 1.58290 Alpha virt. eigenvalues -- 1.58891 1.59533 1.59623 1.60105 1.60773 Alpha virt. eigenvalues -- 1.61372 1.61621 1.62148 1.63042 1.63965 Alpha virt. eigenvalues -- 1.64159 1.65129 1.66353 1.66502 1.67171 Alpha virt. eigenvalues -- 1.68178 1.68672 1.69741 1.70475 1.71233 Alpha virt. eigenvalues -- 1.72248 1.72340 1.73267 1.73556 1.73828 Alpha virt. eigenvalues -- 1.75787 1.76129 1.77194 1.77503 1.78610 Alpha virt. eigenvalues -- 1.79737 1.80410 1.81895 1.82516 1.83113 Alpha virt. eigenvalues -- 1.84405 1.84953 1.85065 1.86289 1.86412 Alpha virt. eigenvalues -- 1.87531 1.88877 1.89415 1.89748 1.90173 Alpha virt. eigenvalues -- 1.90482 1.90924 1.91651 1.92346 1.92722 Alpha virt. eigenvalues -- 1.93657 1.93905 1.94410 1.95098 1.95767 Alpha virt. eigenvalues -- 1.95917 1.96395 1.97252 1.97939 1.98574 Alpha virt. eigenvalues -- 1.98779 1.99354 1.99496 1.99945 2.00686 Alpha virt. eigenvalues -- 2.01892 2.02067 2.02486 2.03334 2.03818 Alpha virt. eigenvalues -- 2.05082 2.05510 2.07465 2.08577 2.10887 Alpha virt. eigenvalues -- 2.12908 2.14172 2.15382 2.16694 2.17490 Alpha virt. eigenvalues -- 2.18215 2.19845 2.20096 2.22620 2.23399 Alpha virt. eigenvalues -- 2.26229 2.26631 2.28297 2.28680 2.29108 Alpha virt. eigenvalues -- 2.30260 2.30612 2.31793 2.32678 2.34313 Alpha virt. eigenvalues -- 2.34671 2.36557 2.37577 2.40044 2.41788 Alpha virt. eigenvalues -- 2.42892 2.44524 2.45122 2.47595 2.49452 Alpha virt. eigenvalues -- 2.49580 2.49999 2.50639 2.51794 2.53035 Alpha virt. eigenvalues -- 2.53423 2.53922 2.54906 2.56127 2.56544 Alpha virt. eigenvalues -- 2.56935 2.58161 2.59153 2.60230 2.61609 Alpha virt. eigenvalues -- 2.62996 2.63577 2.64162 2.64376 2.65175 Alpha virt. eigenvalues -- 2.65851 2.66020 2.67350 2.67542 2.67718 Alpha virt. eigenvalues -- 2.68857 2.69019 2.69668 2.71169 2.71725 Alpha virt. eigenvalues -- 2.72648 2.73011 2.74001 2.75878 2.78088 Alpha virt. eigenvalues -- 2.80530 2.81281 2.81936 2.83800 2.85361 Alpha virt. eigenvalues -- 2.86296 2.87229 2.89363 2.90759 2.91436 Alpha virt. eigenvalues -- 2.92531 2.93047 2.93828 2.94708 2.95187 Alpha virt. eigenvalues -- 2.96107 2.96306 2.98197 2.98960 2.99745 Alpha virt. eigenvalues -- 3.01075 3.01539 3.03050 3.03773 3.04785 Alpha virt. eigenvalues -- 3.04928 3.05374 3.06969 3.07028 3.07626 Alpha virt. eigenvalues -- 3.07865 3.08310 3.08895 3.09534 3.10130 Alpha virt. eigenvalues -- 3.11323 3.12149 3.13329 3.13583 3.15133 Alpha virt. eigenvalues -- 3.15410 3.15728 3.16153 3.16895 3.17402 Alpha virt. eigenvalues -- 3.17684 3.18301 3.19621 3.19839 3.21244 Alpha virt. eigenvalues -- 3.21772 3.23182 3.24774 3.29161 3.30585 Alpha virt. eigenvalues -- 3.31622 3.32107 3.34351 3.34591 3.35214 Alpha virt. eigenvalues -- 3.36363 3.38797 3.39025 3.39898 3.40398 Alpha virt. eigenvalues -- 3.41926 3.42324 3.43159 3.43684 3.44961 Alpha virt. eigenvalues -- 3.45954 3.50282 3.52453 3.53501 3.55764 Alpha virt. eigenvalues -- 3.57461 3.59047 3.59407 3.59943 3.61436 Alpha virt. eigenvalues -- 3.65834 3.66803 3.68425 3.70172 3.72906 Alpha virt. eigenvalues -- 3.78631 3.82525 3.83234 3.85108 3.85270 Alpha virt. eigenvalues -- 3.86654 3.86741 3.87288 3.88120 3.94387 Alpha virt. eigenvalues -- 3.96940 3.99293 4.00957 4.01069 4.01566 Alpha virt. eigenvalues -- 4.02084 4.02664 4.06985 4.07284 4.08726 Alpha virt. eigenvalues -- 4.09989 4.10539 4.12932 4.16107 4.19226 Alpha virt. eigenvalues -- 4.23870 4.24644 4.31727 4.40110 4.73896 Alpha virt. eigenvalues -- 4.76776 4.79955 4.80293 4.81287 4.82603 Alpha virt. eigenvalues -- 4.83091 4.83424 4.85480 4.85793 4.87306 Alpha virt. eigenvalues -- 4.95831 4.99136 4.99961 5.06490 5.21085 Alpha virt. eigenvalues -- 5.29238 5.30304 5.31706 5.31963 5.32348 Alpha virt. eigenvalues -- 5.33285 5.34400 5.34557 5.35486 5.53957 Alpha virt. eigenvalues -- 5.62195 5.63476 5.67203 5.68623 5.69142 Alpha virt. eigenvalues -- 5.69654 5.74535 5.75470 5.78473 5.85935 Alpha virt. eigenvalues -- 23.40049 23.41695 23.43920 23.75585 23.77855 Alpha virt. eigenvalues -- 23.80575 23.85085 23.85269 23.87214 23.87418 Alpha virt. eigenvalues -- 23.88190 23.89589 23.92152 23.99915 24.03231 Alpha virt. eigenvalues -- 24.03589 24.05753 24.06291 24.08359 24.12553 Alpha virt. eigenvalues -- 24.13814 24.15573 49.84614 49.86788 49.88402 Alpha virt. eigenvalues -- 49.89822 49.90021 49.90634 49.91797 49.93071 Alpha virt. eigenvalues -- 49.94372 49.94976 50.01425 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.157585 2 C -0.094755 3 C 0.252584 4 C -0.207801 5 C 0.143335 6 C -0.136191 7 C -0.067337 8 C -0.185861 9 C -0.041312 10 C -0.068552 11 C 0.174168 12 C 0.155635 13 C 0.116861 14 O -0.352139 15 O -0.375219 16 O -0.379147 17 H 0.249382 18 O -0.359236 19 H 0.248091 20 O -0.361358 21 H 0.261576 22 O -0.402872 23 H 0.270097 24 H 0.116962 25 H 0.133636 26 C 0.131031 27 H 0.128389 28 C -0.003007 29 H 0.161130 30 H 0.119479 31 H 0.073835 32 H 0.110528 33 H 0.086006 34 O -0.423442 35 H 0.268484 36 C 0.421132 37 O -0.335000 38 H 0.114094 39 C -0.016720 40 C -0.221632 41 C 0.168648 42 C -0.058617 43 C 0.131943 44 C 0.142079 45 H 0.102925 46 O -0.358120 47 O -0.393548 48 O -0.409558 49 H 0.267504 50 H 0.279050 51 H 0.265251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157585 2 C 0.024723 3 C 0.252584 4 C -0.207801 5 C 0.143335 6 C -0.062356 7 C 0.183261 8 C -0.185861 9 C 0.069216 10 C 0.017454 11 C 0.174168 12 C 0.155635 13 C 0.116861 14 O -0.352139 15 O -0.375219 16 O -0.129765 17 H 0.000000 18 O -0.111144 19 H 0.000000 20 O -0.099782 21 H 0.000000 22 O -0.132776 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.259421 27 H 0.000000 28 C 0.158123 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.154957 35 H 0.000000 36 C 0.421132 37 O -0.335000 38 H 0.000000 39 C 0.097374 40 C -0.221632 41 C 0.168648 42 C 0.044308 43 C 0.131943 44 C 0.142079 45 H 0.000000 46 O -0.092869 47 O -0.114498 48 O -0.142054 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.786611 2 C -0.400836 3 C 0.834661 4 C -0.318283 5 C 0.697001 6 C -0.374746 7 C 0.115025 8 C 0.003188 9 C -0.176573 10 C -0.206523 11 C 0.535090 12 C 0.499111 13 C 0.347501 14 O -0.999251 15 O -0.965032 16 O -0.686264 17 H 0.280524 18 O -0.772561 19 H 0.296806 20 O -0.688619 21 H 0.321211 22 O -0.742026 23 H 0.336231 24 H -0.039001 25 H -0.033013 26 C 0.623990 27 H -0.071143 28 C 0.424873 29 H -0.006561 30 H 0.083650 31 H 0.014004 32 H 0.093194 33 H 0.067328 34 O -0.705874 35 H 0.312757 36 C 1.487435 37 O -0.865063 38 H 0.082390 39 C -0.090631 40 C -0.217801 41 C 0.514761 42 C -0.156522 43 C 0.407220 44 C 0.453321 45 H 0.062156 46 O -0.697267 47 O -0.759353 48 O -0.674706 49 H 0.297604 50 H 0.343637 51 H 0.326364 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.786611 2 C -0.317186 3 C 0.834661 4 C -0.318283 5 C 0.697001 6 C -0.360742 7 C 0.043010 8 C 0.003188 9 C -0.083379 10 C -0.139195 11 C 0.535090 12 C 0.499111 13 C 0.347501 14 O -0.999251 15 O -0.965032 16 O -0.405740 17 H 0.000000 18 O -0.475754 19 H 0.000000 20 O -0.367408 21 H 0.000000 22 O -0.405794 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.552847 27 H 0.000000 28 C 0.418312 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.393117 35 H 0.000000 36 C 1.487435 37 O -0.865063 38 H 0.000000 39 C -0.008241 40 C -0.217801 41 C 0.514761 42 C -0.094365 43 C 0.407220 44 C 0.453321 45 H 0.000000 46 O -0.370903 47 O -0.415717 48 O -0.377102 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15588.0140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1898 Y= 5.3252 Z= -0.9481 Tot= 6.8418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.2507 YY= -169.3681 ZZ= -194.6003 XY= 19.6107 XZ= 7.2036 YZ= -10.6619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1557 YY= 3.0382 ZZ= -22.1939 XY= 19.6107 XZ= 7.2036 YZ= -10.6619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 240.8198 YYY= 129.3882 ZZZ= -24.0209 XYY= -28.8315 XXY= 73.0098 XXZ= -36.8474 XZZ= -23.7083 YZZ= -1.0150 YYZ= -13.5268 XYZ= 22.8618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8397.0941 YYYY= -6217.5111 ZZZZ= -2146.6448 XXXY= 808.7701 XXXZ= -33.3790 YYYX= 133.2748 YYYZ= -143.5810 ZZZX= 99.5361 ZZZY= -128.7953 XXYY= -2659.5034 XXZZ= -2135.2338 YYZZ= -1346.3644 XXYZ= -103.8056 YYXZ= 140.2245 ZZXY= 57.5182 N-N= 3.433434278001D+03 E-N=-1.079659939192D+04 KE= 1.671202886045D+03 Exact polarizability: 346.037 41.871 249.344 -0.687 -3.834 233.538 Approx polarizability: 501.271 82.430 386.154 2.127 -10.439 430.164 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 17:35:53 2008, MaxMem= 6442450944 cpu: 14.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.64837560D+00 2.09507896D+00-3.72992975D-01 Polarizability= 3.46037473D+02 4.18706744D+01 2.49344076D+02 -6.86720705D-01-3.83355074D+00 2.33537941D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003733414 -0.000530778 -0.002365964 2 6 -0.000190853 0.001786358 0.002149434 3 6 0.000024030 -0.000049753 -0.000778579 4 6 0.002126568 -0.001088196 -0.001549971 5 6 0.001734479 0.000955528 0.000059661 6 6 -0.002935893 -0.001072519 0.000961548 7 6 0.000212955 0.000290038 -0.000150889 8 6 -0.002055437 -0.000557570 -0.000419828 9 6 -0.000353114 -0.000200889 0.002439772 10 6 -0.000176869 -0.000288453 -0.001824563 11 6 -0.001129610 -0.000724308 -0.003864565 12 6 0.001393336 0.001023173 -0.000277874 13 6 -0.000633885 -0.000056616 0.001751046 14 8 -0.000701608 0.000300116 0.000235060 15 8 0.001118415 0.000876872 0.001019743 16 8 0.001571423 0.000056279 -0.000021417 17 1 -0.003067740 -0.002458980 -0.001368279 18 8 -0.001121465 0.001856855 0.002770122 19 1 -0.003744978 -0.001071664 0.000134796 20 8 -0.000902330 -0.000400047 0.003602101 21 1 0.003105841 0.001468020 0.001632797 22 8 -0.000497165 -0.000152971 0.002170438 23 1 0.003435080 0.001523328 -0.002419888 24 1 0.000209967 -0.001108962 -0.000221885 25 1 -0.000432316 0.000096806 -0.001053956 26 6 0.000572582 0.000088709 -0.000857726 27 1 -0.000478317 0.000495262 -0.000848326 28 6 -0.000448432 -0.000030534 -0.000602399 29 1 0.000655312 -0.000645502 0.001111899 30 1 0.000161649 0.001352824 0.000720581 31 1 -0.001149383 -0.000502136 -0.000217444 32 1 -0.001104168 -0.000594857 0.001011814 33 1 -0.000492464 0.000356505 -0.001234902 34 8 -0.000210641 0.000427882 0.002959907 35 1 0.000676147 -0.000551666 -0.004699290 36 6 -0.008334968 -0.003411394 0.006883100 37 8 0.008359330 0.003992099 -0.007835761 38 1 0.000928407 0.001220620 -0.000478100 39 6 0.001613250 0.001835312 0.000274155 40 6 0.000110998 0.000111728 -0.000836246 41 6 -0.002323996 -0.000082385 -0.001319665 42 6 -0.002050020 -0.000471335 -0.000856609 43 6 0.000730398 0.001457280 -0.000691934 44 6 0.001697787 0.000504126 0.000806415 45 1 -0.001047664 -0.000234145 -0.000709085 46 8 0.001643253 0.001845948 0.000247708 47 8 0.001691765 0.000207987 0.001443234 48 8 0.000788061 -0.000773271 0.001573414 49 1 -0.003512216 -0.001491561 -0.001634435 50 1 -0.001416142 -0.003432696 0.000967437 51 1 0.002217226 -0.002146465 0.002213396 ------------------------------------------------------------------- Cartesian Forces: Max 0.008359330 RMS 0.001993744 Leave Link 716 at Fri Jun 20 17:35:54 2008, MaxMem= 6442450944 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Fri Jun 20 17:35:55 2008, MaxMem= 6442450944 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1200 primitive gaussians, 735 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3433.4342780006 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 51 NActive= 51 NUniq= 51 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jun 20 17:35:55 2008, MaxMem= 6442450944 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/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= 702 RedAO= T NBF= 702 NBsUse= 702 1.00D-06 NBFU= 702 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3285 NPtTot= 419404 NUsed= 442604 NTot= 442636 NSgBfM= 677 677 685 686. Leave Link 302 at Fri Jun 20 17:35:59 2008, MaxMem= 6442450944 cpu: 38.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3433.4342780006 hartrees. Leave Link 303 at Fri Jun 20 17:36:00 2008, MaxMem= 6442450944 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 20 17:36:03 2008, MaxMem= 6442450944 cpu: 26.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 442603 words used for storage of precomputed grid. IEnd= 2366403 IEndB= 2366403 NGot=6442450944 MDV=6440642142 LenX=6440642142 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1677.07401062319 DIIS: error= 6.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1677.07401062319 IErMin= 1 ErrMin= 6.11D-04 ErrMax= 6.11D-04 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=4.40D-03 OVMax= 1.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 9.99D-01 E= -1677.07390391916 Delta-E= 0.000106704025 Rises=F Damp=F DIIS: error= 8.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1677.07401062319 IErMin= 1 ErrMin= 6.11D-04 ErrMax= 8.88D-04 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: 0.603D+00 0.397D+00 Coeff-En: 0.561D+00 0.439D+00 Coeff: 0.572D+00 0.428D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=2.87D-03 DE= 1.07D-04 OVMax= 8.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-05 CP: 1.00D+00 6.35D-01 E= -1677.07437608330 Delta-E= -0.000472164140 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1677.07437608330 IErMin= 3 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.241D+00 0.256D+00 0.503D+00 Coeff-En: 0.000D+00 0.488D-01 0.951D+00 Coeff: 0.241D+00 0.255D+00 0.504D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=5.76D-04 DE=-4.72D-04 OVMax= 2.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.98D-06 CP: 1.00D+00 6.23D-01 7.39D-01 E= -1677.07442435667 Delta-E= -0.000048273365 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1677.07442435667 IErMin= 4 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 5.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-01 0.749D-01 0.219D+00 0.639D+00 Coeff: 0.676D-01 0.749D-01 0.219D+00 0.639D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.61D-04 DE=-4.83D-05 OVMax= 4.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 6.19D-01 7.86D-01 7.65D-01 E= -1677.07442605098 Delta-E= -0.000001694312 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1677.07442605098 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.165D-01 0.635D-01 0.348D+00 0.558D+00 Coeff: 0.142D-01 0.165D-01 0.635D-01 0.348D+00 0.558D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=6.66D-05 DE=-1.69D-06 OVMax= 1.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 6.18D-01 7.86D-01 8.27D-01 7.63D-01 E= -1677.07442631669 Delta-E= -0.000000265709 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1677.07442631669 IErMin= 6 ErrMin= 4.75D-06 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02 0.252D-02 0.979D-02 0.115D+00 0.309D+00 0.562D+00 Coeff: 0.192D-02 0.252D-02 0.979D-02 0.115D+00 0.309D+00 0.562D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=2.00D-05 DE=-2.66D-07 OVMax= 4.91D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 6.18D-01 7.84D-01 8.37D-01 7.65D-01 CP: 6.80D-01 E= -1677.07442634849 Delta-E= -0.000000031798 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1677.07442634849 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04 0.215D-03 0.369D-03 0.253D-01 0.102D+00 0.262D+00 Coeff-Com: 0.610D+00 Coeff: 0.464D-04 0.215D-03 0.369D-03 0.253D-01 0.102D+00 0.262D+00 Coeff: 0.610D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=4.99D-06 DE=-3.18D-08 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 6.18D-01 7.84D-01 8.37D-01 7.72D-01 CP: 7.01D-01 7.22D-01 E= -1677.07442635004 Delta-E= -0.000000001555 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1677.07442635004 IErMin= 8 ErrMin= 7.15D-07 ErrMax= 7.15D-07 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03-0.107D-03-0.408D-03 0.344D-02 0.296D-01 0.100D+00 Coeff-Com: 0.377D+00 0.491D+00 Coeff: -0.136D-03-0.107D-03-0.408D-03 0.344D-02 0.296D-01 0.100D+00 Coeff: 0.377D+00 0.491D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=1.72D-06 DE=-1.56D-09 OVMax= 7.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 6.18D-01 7.84D-01 8.36D-01 7.77D-01 CP: 7.05D-01 7.85D-01 5.76D-01 E= -1677.07442635057 Delta-E= -0.000000000533 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1677.07442635057 IErMin= 9 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04-0.947D-04-0.169D-03-0.673D-03 0.651D-02 0.314D-01 Coeff-Com: 0.153D+00 0.267D+00 0.544D+00 Coeff: -0.678D-04-0.947D-04-0.169D-03-0.673D-03 0.651D-02 0.314D-01 Coeff: 0.153D+00 0.267D+00 0.544D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.63D-07 DE=-5.33D-10 OVMax= 1.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.78D-09 CP: 1.00D+00 6.18D-01 7.84D-01 8.36D-01 7.78D-01 CP: 7.09D-01 7.78D-01 6.17D-01 6.62D-01 E= -1677.07442635037 Delta-E= 0.000000000202 Rises=F Damp=F DIIS: error= 6.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1677.07442635057 IErMin=10 ErrMin= 6.88D-08 ErrMax= 6.88D-08 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04-0.622D-04-0.392D-04-0.819D-03 0.341D-03 0.672D-02 Coeff-Com: 0.434D-01 0.936D-01 0.332D+00 0.525D+00 Coeff: -0.299D-04-0.622D-04-0.392D-04-0.819D-03 0.341D-03 0.672D-02 Coeff: 0.434D-01 0.936D-01 0.332D+00 0.525D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.73D-07 DE= 2.02D-10 OVMax= 5.13D-07 SCF Done: E(RB+HF-LYP) = -1677.07442635 A.U. after 10 cycles Convg = 0.4371D-08 -V/T = 2.0035 S**2 = 0.0000 KE= 1.671207173118D+03 PE=-1.079646239923D+04 EE= 4.014746521758D+03 Leave Link 502 at Fri Jun 20 17:39:36 2008, MaxMem= 6442450944 cpu: 2943.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 702 NBasis= 702 NAE= 119 NBE= 119 NFC= 0 NFV= 0 NROrb= 702 NOA= 119 NOB= 119 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.13819950D+02 Leave Link 801 at Fri Jun 20 17:39:37 2008, MaxMem= 6442450944 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Leave Link 1101 at Fri Jun 20 17:39:51 2008, MaxMem= 6442450944 cpu: 51.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 51. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jun 20 17:40:05 2008, MaxMem= 6442450944 cpu: 19.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 51. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6442450534. G2DrvN: will do 52 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 20 17:51:41 2008, MaxMem= 6442450944 cpu: 10721.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6442450534 using IRadAn= 2. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 3 vectors were produced by pass 21. 3 vectors were produced by pass 22. 3 vectors were produced by pass 23. 3 vectors were produced by pass 24. 1 vectors were produced by pass 25. Inv2: IOpt= 1 Iter= 1 AM= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.345260D+03 2 0.422740D+02 0.248627D+03 3 -0.110186D+01 -0.340390D+01 0.232516D+03 Isotropic polarizability for W= 0.000000 275.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 20 18:10:34 2008, MaxMem= 6442450944 cpu: 16645.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17669 -19.17222 -19.16127 -19.15821 -19.15725 Alpha occ. eigenvalues -- -19.15529 -19.15412 -19.15076 -19.15041 -19.14159 Alpha occ. eigenvalues -- -19.10005 -10.30284 -10.25589 -10.24905 -10.24890 Alpha occ. eigenvalues -- -10.24773 -10.24725 -10.24451 -10.24269 -10.24229 Alpha occ. eigenvalues -- -10.23245 -10.23007 -10.22630 -10.19962 -10.19221 Alpha occ. eigenvalues -- -10.18530 -10.18103 -10.18096 -10.17975 -10.17841 Alpha occ. eigenvalues -- -10.16570 -10.16515 -10.16224 -1.10148 -1.09567 Alpha occ. eigenvalues -- -1.08002 -1.07846 -1.07551 -1.07281 -1.07062 Alpha occ. eigenvalues -- -1.06184 -1.05827 -1.04244 -1.01608 -0.87002 Alpha occ. eigenvalues -- -0.86281 -0.85190 -0.81618 -0.78057 -0.77146 Alpha occ. eigenvalues -- -0.76001 -0.74833 -0.73913 -0.73703 -0.68238 Alpha occ. eigenvalues -- -0.67254 -0.66211 -0.65881 -0.64013 -0.63500 Alpha occ. eigenvalues -- -0.61805 -0.60454 -0.59743 -0.57591 -0.57021 Alpha occ. eigenvalues -- -0.56232 -0.55771 -0.55005 -0.53934 -0.53014 Alpha occ. eigenvalues -- -0.52723 -0.50909 -0.50227 -0.49994 -0.49730 Alpha occ. eigenvalues -- -0.48153 -0.47547 -0.46620 -0.46288 -0.45455 Alpha occ. eigenvalues -- -0.45136 -0.44690 -0.44177 -0.43926 -0.43536 Alpha occ. eigenvalues -- -0.42908 -0.42500 -0.41985 -0.41192 -0.40879 Alpha occ. eigenvalues -- -0.40857 -0.40471 -0.40003 -0.39817 -0.39712 Alpha occ. eigenvalues -- -0.39167 -0.38804 -0.38538 -0.38066 -0.37834 Alpha occ. eigenvalues -- -0.37353 -0.36928 -0.36371 -0.35807 -0.35513 Alpha occ. eigenvalues -- -0.35168 -0.34579 -0.33909 -0.32855 -0.31152 Alpha occ. eigenvalues -- -0.30145 -0.28645 -0.27486 -0.23904 -0.23099 Alpha occ. eigenvalues -- -0.22893 -0.22375 -0.22029 -0.21052 Alpha virt. eigenvalues -- -0.04348 -0.00622 -0.00301 -0.00115 0.00234 Alpha virt. eigenvalues -- 0.00706 0.01125 0.01793 0.02123 0.02502 Alpha virt. eigenvalues -- 0.02971 0.03688 0.05784 0.06095 0.07162 Alpha virt. eigenvalues -- 0.07682 0.07923 0.08456 0.09117 0.09633 Alpha virt. eigenvalues -- 0.10237 0.10810 0.11412 0.12230 0.13743 Alpha virt. eigenvalues -- 0.14677 0.15526 0.16009 0.16487 0.17438 Alpha virt. eigenvalues -- 0.17839 0.18169 0.19401 0.20829 0.21192 Alpha virt. eigenvalues -- 0.21819 0.22381 0.22810 0.24000 0.24203 Alpha virt. eigenvalues -- 0.24547 0.24871 0.25396 0.25909 0.27847 Alpha virt. eigenvalues -- 0.28649 0.28923 0.29364 0.29659 0.30298 Alpha virt. eigenvalues -- 0.30961 0.31433 0.32086 0.32619 0.33025 Alpha virt. eigenvalues -- 0.34052 0.34732 0.34917 0.35610 0.35790 Alpha virt. eigenvalues -- 0.36635 0.36775 0.37218 0.37921 0.38039 Alpha virt. eigenvalues -- 0.38443 0.39102 0.39239 0.39521 0.40501 Alpha virt. eigenvalues -- 0.40713 0.41147 0.41581 0.41724 0.42281 Alpha virt. eigenvalues -- 0.42687 0.42765 0.43174 0.43444 0.43752 Alpha virt. eigenvalues -- 0.44032 0.44457 0.44512 0.44623 0.45737 Alpha virt. eigenvalues -- 0.45900 0.46078 0.46401 0.46685 0.47437 Alpha virt. eigenvalues -- 0.48078 0.48261 0.48657 0.49095 0.49188 Alpha virt. eigenvalues -- 0.49644 0.50619 0.50881 0.51623 0.52137 Alpha virt. eigenvalues -- 0.52343 0.53606 0.53651 0.54388 0.54608 Alpha virt. eigenvalues -- 0.55684 0.56139 0.56513 0.57641 0.57720 Alpha virt. eigenvalues -- 0.58706 0.59949 0.60107 0.60762 0.60966 Alpha virt. eigenvalues -- 0.61501 0.62319 0.62486 0.63042 0.63421 Alpha virt. eigenvalues -- 0.64121 0.64235 0.64376 0.64768 0.65333 Alpha virt. eigenvalues -- 0.65941 0.66522 0.67484 0.67907 0.68368 Alpha virt. eigenvalues -- 0.68784 0.70710 0.70910 0.71722 0.72110 Alpha virt. eigenvalues -- 0.72305 0.72994 0.74266 0.75525 0.75961 Alpha virt. eigenvalues -- 0.76627 0.76864 0.77660 0.78291 0.78858 Alpha virt. eigenvalues -- 0.79014 0.79484 0.80379 0.81246 0.81845 Alpha virt. eigenvalues -- 0.82501 0.82890 0.83548 0.83950 0.84428 Alpha virt. eigenvalues -- 0.84602 0.85226 0.85585 0.86241 0.86584 Alpha virt. eigenvalues -- 0.87030 0.87690 0.88083 0.88673 0.89263 Alpha virt. eigenvalues -- 0.89463 0.89752 0.90270 0.91363 0.91801 Alpha virt. eigenvalues -- 0.92463 0.93006 0.93709 0.93890 0.95381 Alpha virt. eigenvalues -- 0.96177 0.96891 0.97277 0.98276 0.99216 Alpha virt. eigenvalues -- 0.99742 1.00311 1.01025 1.01135 1.01476 Alpha virt. eigenvalues -- 1.02537 1.03497 1.04226 1.05419 1.05779 Alpha virt. eigenvalues -- 1.06418 1.07105 1.07999 1.08569 1.09248 Alpha virt. eigenvalues -- 1.09520 1.10445 1.11639 1.12295 1.12688 Alpha virt. eigenvalues -- 1.12847 1.13849 1.14136 1.15071 1.16008 Alpha virt. eigenvalues -- 1.16888 1.17405 1.17957 1.19324 1.19389 Alpha virt. eigenvalues -- 1.20287 1.21312 1.21883 1.22780 1.23465 Alpha virt. eigenvalues -- 1.24090 1.25135 1.28128 1.28561 1.30745 Alpha virt. eigenvalues -- 1.32430 1.34345 1.35173 1.35858 1.37268 Alpha virt. eigenvalues -- 1.37928 1.38563 1.38784 1.39058 1.39842 Alpha virt. eigenvalues -- 1.40001 1.40845 1.41534 1.41769 1.43417 Alpha virt. eigenvalues -- 1.44370 1.45095 1.46270 1.46912 1.47129 Alpha virt. eigenvalues -- 1.47490 1.47798 1.48743 1.49340 1.49566 Alpha virt. eigenvalues -- 1.50419 1.51093 1.51781 1.52254 1.53152 Alpha virt. eigenvalues -- 1.53741 1.53855 1.54635 1.55235 1.55411 Alpha virt. eigenvalues -- 1.56281 1.56345 1.57160 1.57526 1.58126 Alpha virt. eigenvalues -- 1.58875 1.59260 1.59479 1.59953 1.60583 Alpha virt. eigenvalues -- 1.61215 1.61725 1.62172 1.63088 1.64023 Alpha virt. eigenvalues -- 1.64189 1.65086 1.66274 1.66490 1.67205 Alpha virt. eigenvalues -- 1.68045 1.68687 1.69725 1.70427 1.71177 Alpha virt. eigenvalues -- 1.72232 1.72325 1.73216 1.73667 1.73965 Alpha virt. eigenvalues -- 1.75833 1.76163 1.77142 1.77467 1.78583 Alpha virt. eigenvalues -- 1.79730 1.80386 1.81800 1.82515 1.83097 Alpha virt. eigenvalues -- 1.84289 1.84801 1.84941 1.86169 1.86386 Alpha virt. eigenvalues -- 1.87429 1.88805 1.89319 1.89698 1.90097 Alpha virt. eigenvalues -- 1.90532 1.91009 1.91781 1.92279 1.92683 Alpha virt. eigenvalues -- 1.93511 1.93913 1.94396 1.95005 1.95746 Alpha virt. eigenvalues -- 1.95797 1.96375 1.97258 1.97932 1.98612 Alpha virt. eigenvalues -- 1.98707 1.99277 1.99468 1.99847 2.00422 Alpha virt. eigenvalues -- 2.01643 2.01892 2.02111 2.03201 2.03696 Alpha virt. eigenvalues -- 2.04959 2.05307 2.07573 2.08635 2.10973 Alpha virt. eigenvalues -- 2.13088 2.14292 2.15566 2.16761 2.17462 Alpha virt. eigenvalues -- 2.18175 2.19922 2.20063 2.22779 2.23541 Alpha virt. eigenvalues -- 2.26132 2.26495 2.28271 2.28449 2.29023 Alpha virt. eigenvalues -- 2.30285 2.30677 2.31813 2.32602 2.34221 Alpha virt. eigenvalues -- 2.34733 2.36653 2.37502 2.39626 2.41788 Alpha virt. eigenvalues -- 2.42750 2.44562 2.45093 2.47573 2.49298 Alpha virt. eigenvalues -- 2.49535 2.49920 2.50613 2.51730 2.53129 Alpha virt. eigenvalues -- 2.53207 2.53820 2.54655 2.55764 2.56538 Alpha virt. eigenvalues -- 2.56817 2.58141 2.59205 2.60121 2.61796 Alpha virt. eigenvalues -- 2.62911 2.63463 2.64192 2.64344 2.65234 Alpha virt. eigenvalues -- 2.65625 2.65827 2.67158 2.67550 2.67602 Alpha virt. eigenvalues -- 2.68656 2.68986 2.69636 2.71261 2.71684 Alpha virt. eigenvalues -- 2.72685 2.72974 2.74093 2.75888 2.78129 Alpha virt. eigenvalues -- 2.80741 2.81359 2.81935 2.83989 2.85534 Alpha virt. eigenvalues -- 2.86374 2.87743 2.89395 2.90984 2.91621 Alpha virt. eigenvalues -- 2.92340 2.93234 2.93940 2.94741 2.95275 Alpha virt. eigenvalues -- 2.96024 2.96437 2.98340 2.98919 2.99684 Alpha virt. eigenvalues -- 3.01004 3.01389 3.03023 3.03767 3.04397 Alpha virt. eigenvalues -- 3.04858 3.05241 3.06621 3.06844 3.07365 Alpha virt. eigenvalues -- 3.07540 3.08037 3.08796 3.09279 3.10322 Alpha virt. eigenvalues -- 3.11360 3.12245 3.13107 3.13407 3.14926 Alpha virt. eigenvalues -- 3.15184 3.15487 3.16107 3.16497 3.17440 Alpha virt. eigenvalues -- 3.17610 3.18281 3.19362 3.19579 3.21005 Alpha virt. eigenvalues -- 3.21986 3.23263 3.25029 3.29236 3.30421 Alpha virt. eigenvalues -- 3.31465 3.31979 3.34391 3.34633 3.35312 Alpha virt. eigenvalues -- 3.36312 3.38698 3.38946 3.39729 3.40083 Alpha virt. eigenvalues -- 3.41580 3.42385 3.43212 3.43280 3.44898 Alpha virt. eigenvalues -- 3.46104 3.50433 3.52712 3.53358 3.55702 Alpha virt. eigenvalues -- 3.57378 3.59031 3.59653 3.59772 3.61220 Alpha virt. eigenvalues -- 3.65848 3.66634 3.68409 3.70216 3.72975 Alpha virt. eigenvalues -- 3.79117 3.82584 3.82874 3.84472 3.85562 Alpha virt. eigenvalues -- 3.86189 3.86355 3.87018 3.87532 3.94751 Alpha virt. eigenvalues -- 3.97221 3.99086 4.00543 4.00878 4.01243 Alpha virt. eigenvalues -- 4.01841 4.02455 4.06985 4.07295 4.08591 Alpha virt. eigenvalues -- 4.09961 4.10494 4.12921 4.16407 4.19448 Alpha virt. eigenvalues -- 4.23810 4.24973 4.31761 4.40264 4.73457 Alpha virt. eigenvalues -- 4.76473 4.79396 4.79943 4.81497 4.82464 Alpha virt. eigenvalues -- 4.82954 4.83362 4.84995 4.85616 4.87027 Alpha virt. eigenvalues -- 4.96512 4.99158 5.00533 5.07084 5.21666 Alpha virt. eigenvalues -- 5.29027 5.29940 5.31136 5.31703 5.31797 Alpha virt. eigenvalues -- 5.32957 5.34199 5.34263 5.35817 5.54580 Alpha virt. eigenvalues -- 5.61751 5.63220 5.67510 5.68330 5.68513 Alpha virt. eigenvalues -- 5.69687 5.74068 5.74979 5.78518 5.86385 Alpha virt. eigenvalues -- 23.39987 23.41563 23.43794 23.75830 23.78077 Alpha virt. eigenvalues -- 23.81032 23.84925 23.85197 23.87207 23.87371 Alpha virt. eigenvalues -- 23.88048 23.89826 23.92147 23.99834 24.03143 Alpha virt. eigenvalues -- 24.03480 24.05751 24.06128 24.08252 24.12555 Alpha virt. eigenvalues -- 24.13593 24.15482 49.84234 49.86673 49.88345 Alpha virt. eigenvalues -- 49.89577 49.90121 49.90671 49.91735 49.92607 Alpha virt. eigenvalues -- 49.94114 49.94690 50.02022 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.157685 2 C -0.101015 3 C 0.254931 4 C -0.208925 5 C 0.146362 6 C -0.136772 7 C -0.065962 8 C -0.186656 9 C -0.045907 10 C -0.062935 11 C 0.170993 12 C 0.159445 13 C 0.116529 14 O -0.346583 15 O -0.379958 16 O -0.370826 17 H 0.251945 18 O -0.369728 19 H 0.246009 20 O -0.376099 21 H 0.256452 22 O -0.412590 23 H 0.274903 24 H 0.117295 25 H 0.150934 26 C 0.129407 27 H 0.140453 28 C -0.003963 29 H 0.151119 30 H 0.108478 31 H 0.073800 32 H 0.098078 33 H 0.102253 34 O -0.419971 35 H 0.278023 36 C 0.425786 37 O -0.320885 38 H 0.116553 39 C -0.013566 40 C -0.222920 41 C 0.165904 42 C -0.053488 43 C 0.127403 44 C 0.142193 45 H 0.111651 46 O -0.360376 47 O -0.402603 48 O -0.415852 49 H 0.269809 50 H 0.274841 51 H 0.258344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157685 2 C 0.007463 3 C 0.254931 4 C -0.208925 5 C 0.146362 6 C -0.062972 7 C 0.202267 8 C -0.186656 9 C 0.052172 10 C 0.039319 11 C 0.170993 12 C 0.159445 13 C 0.116529 14 O -0.346583 15 O -0.379958 16 O -0.118881 17 H 0.000000 18 O -0.123719 19 H 0.000000 20 O -0.119647 21 H 0.000000 22 O -0.137686 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.269860 27 H 0.000000 28 C 0.147156 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.141948 35 H 0.000000 36 C 0.425786 37 O -0.320885 38 H 0.000000 39 C 0.102987 40 C -0.222920 41 C 0.165904 42 C 0.058163 43 C 0.127403 44 C 0.142193 45 H 0.000000 46 O -0.102032 47 O -0.127762 48 O -0.146043 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.777863 2 C -0.399853 3 C 0.832649 4 C -0.310527 5 C 0.701748 6 C -0.374602 7 C 0.102684 8 C 0.009597 9 C -0.180699 10 C -0.201961 11 C 0.527727 12 C 0.507050 13 C 0.345086 14 O -0.989759 15 O -0.968450 16 O -0.682445 17 H 0.285599 18 O -0.777967 19 H 0.291977 20 O -0.696641 21 H 0.313494 22 O -0.749905 23 H 0.340811 24 H -0.035339 25 H -0.017181 26 C 0.613258 27 H -0.061116 28 C 0.430291 29 H -0.012811 30 H 0.074718 31 H 0.013772 32 H 0.085176 33 H 0.078002 34 O -0.707948 35 H 0.324842 36 C 1.466413 37 O -0.841067 38 H 0.084694 39 C -0.098424 40 C -0.194770 41 C 0.518344 42 C -0.161296 43 C 0.395910 44 C 0.458234 45 H 0.067508 46 O -0.698158 47 O -0.761516 48 O -0.681000 49 H 0.299772 50 H 0.337817 51 H 0.318398 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.777863 2 C -0.325135 3 C 0.832649 4 C -0.310527 5 C 0.701748 6 C -0.360830 7 C 0.050164 8 C 0.009597 9 C -0.095523 10 C -0.123959 11 C 0.527727 12 C 0.507050 13 C 0.345086 14 O -0.989759 15 O -0.968450 16 O -0.396846 17 H 0.000000 18 O -0.485990 19 H 0.000000 20 O -0.383147 21 H 0.000000 22 O -0.409094 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 0.552142 27 H 0.000000 28 C 0.417480 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 O -0.383106 35 H 0.000000 36 C 1.466413 37 O -0.841067 38 H 0.000000 39 C -0.013730 40 C -0.194770 41 C 0.518344 42 C -0.093787 43 C 0.395910 44 C 0.458234 45 H 0.000000 46 O -0.379761 47 O -0.423699 48 O -0.381227 49 H 0.000000 50 H 0.000000 51 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 15590.5512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1811 Y= 5.2904 Z= 1.2903 Tot= 6.8655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.5531 YY= -170.7062 ZZ= -194.3725 XY= 21.6441 XZ= 6.9528 YZ= -11.5101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.9908 YY= 2.8378 ZZ= -20.8286 XY= 21.6441 XZ= 6.9528 YZ= -11.5101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 232.9447 YYY= 124.0090 ZZZ= -9.5567 XYY= -24.0215 XXY= 74.3684 XXZ= -13.4114 XZZ= -24.2249 YZZ= -0.5474 YYZ= 1.3920 XYZ= 23.4374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8501.2537 YYYY= -6251.5162 ZZZZ= -2143.2303 XXXY= 854.6364 XXXZ= 10.3946 YYYX= 157.6678 YYYZ= -145.1894 ZZZX= 92.9293 ZZZY= -139.4057 XXYY= -2675.1494 XXZZ= -2152.0555 YYZZ= -1357.2338 XXYZ= -107.3805 YYXZ= 116.0450 ZZXY= 67.6434 N-N= 3.433434278001D+03 E-N=-1.079646238028D+04 KE= 1.671207173118D+03 Exact polarizability: 345.260 42.274 248.627 -1.102 -3.404 232.516 Approx polarizability: 499.956 83.354 385.050 1.003 -9.341 427.322 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 20 18:10:37 2008, MaxMem= 6442450944 cpu: 14.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.64498059D+00 2.08140602D+00 5.07653833D-01 Polarizability= 3.45260399D+02 4.22740163D+01 2.48627416D+02 -1.10185979D+00-3.40390438D+00 2.32515509D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001494364 0.000584839 0.000013898 2 6 0.000621021 0.002091113 0.001241682 3 6 -0.000796400 0.000467045 0.000237940 4 6 0.001766530 -0.001500428 -0.002170939 5 6 0.001764933 0.003047191 0.002243552 6 6 -0.002526011 -0.001635449 -0.000654580 7 6 0.000207391 0.000059800 0.000411158 8 6 -0.002056909 -0.000547241 0.000033172 9 6 -0.000953933 -0.000502394 0.001766665 10 6 0.000146850 0.000154982 -0.002282626 11 6 -0.000257645 -0.000240878 0.001079873 12 6 -0.000371788 0.000176048 0.002541511 13 6 0.000622966 0.000399842 0.000694493 14 8 0.000320296 0.000244287 -0.001459434 15 8 0.001964242 0.000851186 -0.000230165 16 8 0.001061744 -0.001781682 -0.002643812 17 1 -0.002839649 -0.002379455 -0.000197844 18 8 0.001036200 0.001313071 -0.000034086 19 1 -0.003958831 -0.001249624 0.001300819 20 8 -0.002171305 -0.001063250 -0.001442804 21 1 0.003357837 0.001631435 0.003033554 22 8 -0.001290462 -0.000519351 0.001111886 23 1 0.003401904 0.001488622 -0.001607916 24 1 0.000314453 -0.001229963 -0.000053766 25 1 -0.000301832 0.000303751 -0.001437241 26 6 0.000240610 -0.000014394 0.000708645 27 1 -0.000664900 0.000611005 -0.001223637 28 6 -0.001132219 0.000047660 0.000493364 29 1 0.000532533 -0.000588095 0.000897164 30 1 0.000182073 0.001067377 0.001065338 31 1 -0.001036553 -0.000712538 0.000162814 32 1 -0.000909349 -0.000518694 0.001149507 33 1 -0.000503594 0.000203129 -0.001369151 34 8 0.001644797 0.001691474 -0.000290115 35 1 0.000327656 -0.001008477 -0.003407638 36 6 -0.009767705 -0.005555637 0.010659354 37 8 0.009749088 0.005220189 -0.011064512 38 1 0.000860470 0.001329510 -0.000091066 39 6 0.001830667 0.001750400 -0.000146170 40 6 -0.000070800 0.001133248 -0.001785816 41 6 -0.000078833 0.000477405 -0.000082041 42 6 -0.002250139 -0.000687057 -0.001124458 43 6 0.001412319 -0.000887089 0.001526572 44 6 0.000923551 -0.000183920 0.001037549 45 1 -0.001283790 -0.000145381 -0.000424828 46 8 -0.000213723 0.001520639 -0.001844320 47 8 0.000960419 0.002342295 -0.001726405 48 8 0.001459120 -0.000281119 0.000296089 49 1 -0.003755815 -0.001272408 -0.000694918 50 1 -0.001504520 -0.003690807 0.002321288 51 1 0.002492668 -0.002012212 0.003462400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011064512 RMS 0.002289675 Leave Link 716 at Fri Jun 20 18:10:38 2008, MaxMem= 6442450944 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 3.07D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 8.44D-03 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 3.75D-02 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 5.32D-01 Final packed hyperpolarizability: K= 1 block: 1 1 0.510020D+03 K= 2 block: 1 2 1 0.295492D+03 2 0.182691D+03 -0.201100D+03 K= 3 block: 1 2 3 1 0.205709D+03 2 -0.106708D+03 0.189975D+03 3 0.109841D+03 -0.113699D+03 0.270524D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 36 EMax= 6.44D-03 Leave Link 106 at Fri Jun 20 18:10:39 2008, MaxMem= 6442450944 cpu: 1.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.64687531D+00 2.08803902D+00 6.78154806D-02 Polarizability= 3.45632900D+02 4.20765730D+01 2.48964683D+02 -8.95557138D-01-3.61157476D+00 2.33002085D+02 HyperPolar = 5.10020462D+02 2.95491921D+02 1.82691467D+02 -2.01099881D+02 2.05709158D+02-1.06708030D+02 1.89974670D+02 1.09840792D+02-1.13698753D+02 2.70523891D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0001 0.0003 15.0387 15.7282 19.0544 Low frequencies --- 23.8979 32.0821 41.6985 Diagonal vibrational polarizability: 101.0853545 170.1674973 117.9622827 Diagonal vibrational hyperpolarizability: -255.6369678 582.5019947 -360.0888997 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 -- 22.5914 31.5422 40.7485 Red. masses -- 8.8614 7.9801 7.4285 Frc consts -- 0.0027 0.0047 0.0073 IR Inten -- 0.2395 0.0472 1.0235 Raman Activ -- 1.7402 4.7109 3.2350 Depolar (P) -- 0.7118 0.6995 0.7489 Depolar (U) -- 0.8316 0.8232 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.10 0.14 -0.10 0.02 -0.03 0.03 2 6 0.03 -0.01 0.01 -0.07 0.10 -0.06 0.01 -0.01 0.01 3 6 0.04 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 -0.01 4 6 0.06 -0.01 0.02 -0.04 0.01 0.04 0.01 0.00 0.00 5 6 0.06 -0.03 0.03 -0.06 0.05 0.00 0.02 -0.03 0.03 6 6 0.06 -0.04 0.02 -0.09 0.12 -0.07 0.03 -0.04 0.05 7 6 0.06 0.00 0.03 -0.02 -0.06 0.10 0.00 0.02 -0.02 8 6 0.01 0.06 -0.01 -0.02 -0.02 0.04 0.00 0.01 0.01 9 6 0.00 0.12 -0.01 -0.03 0.01 0.03 -0.09 0.15 0.01 10 6 0.00 0.07 -0.02 -0.02 -0.03 0.03 0.09 -0.12 0.02 11 6 -0.03 0.18 -0.03 -0.04 0.04 0.03 -0.10 0.14 0.04 12 6 -0.03 0.13 -0.03 -0.03 -0.01 0.03 0.10 -0.15 0.06 13 6 -0.04 0.19 -0.04 -0.04 0.03 0.02 0.00 -0.01 0.06 14 8 0.06 0.02 0.04 -0.03 -0.07 0.08 -0.01 0.02 -0.03 15 8 0.03 0.01 0.01 -0.03 0.00 0.03 -0.01 0.03 -0.03 16 8 0.08 -0.04 0.04 -0.06 0.03 0.03 0.03 -0.04 0.04 17 1 0.08 -0.05 0.04 -0.07 0.05 0.01 0.03 -0.05 0.05 18 8 0.04 -0.04 0.01 -0.12 0.21 -0.17 0.03 -0.05 0.05 19 1 0.04 -0.05 0.01 -0.13 0.22 -0.18 0.04 -0.06 0.06 20 8 -0.04 0.23 -0.03 -0.05 0.07 0.03 -0.20 0.29 0.05 21 1 -0.06 0.26 -0.04 -0.06 0.08 0.02 -0.19 0.25 0.07 22 8 -0.07 0.26 -0.05 -0.05 0.06 0.02 -0.01 -0.02 0.09 23 1 -0.07 0.25 -0.05 -0.05 0.05 0.02 0.05 -0.10 0.11 24 1 0.08 0.00 0.04 -0.03 -0.06 0.16 0.01 0.02 -0.04 25 1 0.06 -0.02 0.03 0.01 -0.11 0.08 -0.01 0.03 -0.01 26 6 0.03 0.02 0.01 -0.02 -0.04 0.04 0.00 0.02 -0.02 27 1 0.01 -0.01 0.00 -0.01 -0.06 0.03 0.02 0.03 -0.02 28 6 0.05 0.02 0.03 -0.02 -0.04 0.08 0.00 0.02 -0.03 29 1 0.06 0.03 0.04 -0.01 -0.03 0.09 0.01 0.02 -0.03 30 1 0.02 0.00 0.00 -0.08 0.12 -0.09 0.01 0.00 0.00 31 1 0.07 -0.05 0.03 -0.11 0.15 -0.10 0.04 -0.07 0.07 32 1 0.01 0.12 -0.01 -0.03 0.02 0.04 -0.16 0.25 0.00 33 1 0.01 0.02 -0.02 -0.02 -0.06 0.03 0.17 -0.22 0.02 34 8 -0.05 0.15 -0.04 -0.03 -0.01 0.02 0.19 -0.30 0.08 35 1 -0.04 0.14 -0.04 -0.03 -0.02 0.03 0.19 -0.35 0.10 36 6 0.05 -0.03 0.05 -0.02 -0.04 0.05 -0.01 0.00 -0.06 37 8 0.08 -0.03 0.08 -0.04 -0.02 0.04 -0.02 -0.02 -0.08 38 1 0.03 -0.14 0.08 0.06 -0.05 -0.08 0.01 -0.02 -0.11 39 6 0.00 -0.13 0.05 0.07 -0.05 -0.05 0.00 -0.01 -0.09 40 6 0.01 -0.07 0.03 0.03 -0.04 0.03 -0.01 0.00 -0.06 41 6 -0.04 -0.17 0.02 0.13 -0.07 -0.09 0.01 0.00 -0.08 42 6 -0.03 -0.06 -0.02 0.05 -0.04 0.07 -0.02 0.02 -0.02 43 6 -0.07 -0.16 -0.03 0.15 -0.07 -0.06 -0.01 0.02 -0.04 44 6 -0.07 -0.10 -0.05 0.11 -0.06 0.03 -0.02 0.03 -0.01 45 1 -0.03 -0.01 -0.04 0.01 -0.03 0.13 -0.04 0.03 0.00 46 8 -0.04 -0.23 0.04 0.18 -0.09 -0.17 0.02 -0.01 -0.11 47 8 -0.11 -0.20 -0.06 0.21 -0.09 -0.11 -0.01 0.03 -0.03 48 8 -0.11 -0.09 -0.10 0.13 -0.06 0.05 -0.04 0.05 0.03 49 1 -0.10 -0.06 -0.12 0.11 -0.07 0.09 -0.04 0.05 0.03 50 1 -0.13 -0.19 -0.09 0.22 -0.09 -0.08 -0.01 0.04 -0.01 51 1 -0.07 -0.25 0.02 0.21 -0.09 -0.19 0.02 0.00 -0.09 4 5 6 A A A Frequencies -- 44.7801 48.3600 52.8564 Red. masses -- 7.3874 7.3255 8.3270 Frc consts -- 0.0087 0.0101 0.0137 IR Inten -- 0.7183 0.4803 2.1934 Raman Activ -- 3.7930 2.8550 2.6796 Depolar (P) -- 0.7463 0.7464 0.7445 Depolar (U) -- 0.8547 0.8548 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.06 -0.03 0.06 0.08 0.03 2 6 0.01 -0.03 -0.01 -0.04 0.12 -0.13 0.09 0.03 0.00 3 6 0.00 0.00 -0.04 -0.02 0.08 -0.08 0.06 -0.01 -0.01 4 6 0.01 0.01 -0.05 0.03 -0.03 0.05 0.01 -0.01 0.00 5 6 0.02 -0.01 -0.03 0.07 -0.11 0.16 -0.02 0.03 0.02 6 6 0.03 -0.04 -0.01 0.06 -0.07 0.12 0.01 0.08 0.04 7 6 0.00 0.03 -0.07 0.02 -0.03 0.05 -0.02 -0.05 -0.02 8 6 0.00 0.01 -0.02 -0.01 0.04 -0.06 0.08 -0.10 -0.01 9 6 0.00 -0.04 -0.01 -0.03 -0.03 -0.05 0.03 -0.09 0.00 10 6 0.00 0.06 0.00 0.01 0.07 -0.02 0.08 -0.04 0.02 11 6 0.00 -0.04 0.01 -0.03 -0.07 0.00 -0.03 -0.01 0.05 12 6 -0.02 0.07 0.02 0.01 0.04 0.03 0.02 0.07 0.07 13 6 -0.02 0.02 0.03 0.00 -0.04 0.04 -0.04 0.08 0.09 14 8 0.02 0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.10 -0.09 15 8 -0.01 0.02 -0.05 -0.06 0.15 -0.16 0.08 -0.05 -0.03 16 8 0.02 0.00 -0.05 0.13 -0.24 0.31 -0.07 0.03 0.03 17 1 0.03 -0.02 -0.04 0.14 -0.26 0.34 -0.08 0.06 0.05 18 8 0.04 -0.09 0.04 -0.03 0.11 -0.09 0.09 0.12 0.04 19 1 0.04 -0.09 0.04 0.00 0.06 -0.02 0.07 0.14 0.05 20 8 0.00 -0.10 0.02 -0.05 -0.14 0.02 -0.08 0.00 0.06 21 1 -0.01 -0.09 0.04 -0.04 -0.15 0.05 -0.11 0.05 0.10 22 8 -0.03 0.03 0.05 0.00 -0.08 0.09 -0.11 0.20 0.13 23 1 -0.03 0.06 0.06 0.02 -0.05 0.10 -0.09 0.24 0.15 24 1 0.00 0.03 -0.10 0.06 -0.03 0.10 -0.05 -0.05 -0.01 25 1 0.01 0.07 -0.06 -0.01 -0.09 0.04 -0.03 -0.05 -0.02 26 6 0.01 0.02 -0.04 -0.01 0.05 -0.10 0.07 -0.08 -0.03 27 1 0.02 0.03 -0.04 0.06 0.00 -0.15 0.09 -0.06 -0.03 28 6 0.00 0.02 -0.04 0.01 0.03 -0.01 0.01 -0.08 -0.05 29 1 -0.02 0.02 -0.03 0.04 0.09 0.01 0.03 -0.11 -0.08 30 1 0.01 -0.04 0.00 -0.08 0.21 -0.23 0.13 0.03 0.00 31 1 0.04 -0.06 0.01 0.09 -0.13 0.20 -0.01 0.11 0.05 32 1 0.01 -0.08 -0.02 -0.05 -0.05 -0.07 0.02 -0.13 -0.02 33 1 0.00 0.10 0.00 0.03 0.12 -0.03 0.12 -0.04 0.01 34 8 -0.03 0.14 0.05 0.04 0.07 0.06 0.01 0.18 0.11 35 1 -0.02 0.19 0.02 0.05 0.11 0.04 0.02 0.27 0.07 36 6 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.04 -0.14 -0.15 37 8 0.02 -0.05 -0.02 0.00 0.03 -0.01 -0.07 -0.21 -0.21 38 1 0.11 -0.16 -0.22 0.00 0.01 0.01 -0.07 -0.01 -0.10 39 6 0.06 -0.09 -0.12 -0.01 0.01 -0.01 -0.05 -0.02 -0.08 40 6 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.03 -0.10 -0.11 41 6 0.06 -0.08 -0.11 -0.01 0.00 -0.01 -0.04 0.04 -0.02 42 6 -0.07 0.07 0.12 0.00 0.02 -0.03 0.01 -0.11 -0.08 43 6 -0.02 0.01 0.04 -0.02 0.00 -0.03 -0.01 0.03 0.01 44 6 -0.08 0.09 0.15 -0.01 0.00 -0.04 0.02 -0.05 -0.02 45 1 -0.12 0.11 0.21 0.00 0.02 -0.04 0.02 -0.17 -0.10 46 8 0.14 -0.16 -0.24 -0.02 -0.01 0.00 -0.07 0.13 0.02 47 8 -0.02 0.03 0.05 -0.02 -0.01 -0.04 -0.01 0.10 0.08 48 8 -0.16 0.18 0.30 -0.02 0.00 -0.06 0.05 -0.07 0.01 49 1 -0.17 0.19 0.31 -0.01 0.01 -0.06 0.06 -0.11 0.00 50 1 -0.06 0.07 0.12 -0.03 -0.01 -0.05 0.02 0.08 0.09 51 1 0.12 -0.14 -0.20 -0.02 -0.01 -0.01 -0.06 0.16 0.05 7 8 9 A A A Frequencies -- 66.5540 98.4901 125.2214 Red. masses -- 7.9123 8.7923 6.8731 Frc consts -- 0.0206 0.0503 0.0635 IR Inten -- 0.3790 0.4552 0.1284 Raman Activ -- 0.6627 0.6424 2.1048 Depolar (P) -- 0.7037 0.6788 0.7312 Depolar (U) -- 0.8261 0.8087 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.10 -0.04 -0.07 -0.03 -0.01 -0.02 -0.03 2 6 -0.04 -0.04 0.00 -0.08 0.01 -0.01 -0.01 -0.01 -0.04 3 6 0.03 -0.08 0.10 -0.05 0.08 -0.01 -0.01 -0.01 -0.03 4 6 0.06 -0.09 0.10 0.01 0.07 -0.01 -0.03 0.01 -0.05 5 6 0.06 -0.07 0.03 0.05 0.01 -0.04 0.01 -0.05 0.01 6 6 -0.01 -0.02 -0.08 0.02 -0.06 -0.04 0.01 -0.06 0.02 7 6 0.08 -0.08 0.13 0.03 0.11 0.01 -0.07 0.09 -0.14 8 6 0.01 -0.01 0.11 -0.03 0.14 0.05 0.09 -0.11 0.06 9 6 0.06 0.02 0.10 0.00 0.13 0.04 0.12 -0.10 0.05 10 6 -0.02 -0.02 0.07 -0.02 0.11 0.03 0.08 -0.12 0.05 11 6 0.08 0.03 0.04 0.04 0.05 0.02 0.10 -0.03 0.02 12 6 -0.01 -0.01 0.01 0.01 0.05 0.01 0.06 -0.06 0.01 13 6 0.04 0.01 0.00 0.05 0.00 0.01 0.04 0.05 0.01 14 8 0.01 0.08 0.02 0.00 0.14 0.05 -0.04 0.00 -0.05 15 8 0.05 -0.12 0.19 -0.07 0.13 0.01 0.01 -0.03 0.01 16 8 0.11 -0.10 0.05 0.13 0.01 -0.05 0.03 -0.10 0.06 17 1 0.10 -0.08 -0.01 0.15 -0.04 -0.08 0.04 -0.11 0.08 18 8 -0.14 0.07 -0.24 -0.08 -0.15 -0.02 -0.03 0.01 -0.07 19 1 -0.13 0.07 -0.28 -0.04 -0.19 -0.05 -0.02 0.00 -0.06 20 8 0.13 0.05 0.02 0.09 0.02 0.01 0.13 0.00 0.01 21 1 0.13 0.05 -0.02 0.11 -0.02 0.00 0.11 0.05 -0.02 22 8 0.06 0.02 -0.06 0.11 -0.10 -0.01 -0.04 0.24 -0.02 23 1 0.03 0.01 -0.08 0.09 -0.09 -0.02 -0.04 0.21 -0.03 24 1 0.13 -0.08 0.18 0.05 0.12 0.00 -0.09 0.08 -0.29 25 1 0.06 -0.14 0.12 0.05 0.13 0.01 -0.09 0.23 -0.10 26 6 0.02 -0.03 0.15 -0.03 0.13 0.04 0.04 -0.02 0.03 27 1 -0.04 -0.01 0.18 -0.01 0.12 0.02 0.09 0.06 0.05 28 6 0.07 -0.01 0.08 0.00 0.13 0.05 -0.06 -0.01 -0.07 29 1 0.15 -0.01 0.04 0.01 0.13 0.05 -0.11 -0.09 -0.09 30 1 -0.07 -0.03 -0.01 -0.14 0.01 0.00 -0.02 -0.01 -0.04 31 1 -0.02 0.00 -0.15 0.05 -0.12 -0.05 0.02 -0.09 0.05 32 1 0.10 0.02 0.13 0.00 0.15 0.05 0.14 -0.11 0.07 33 1 -0.06 -0.03 0.08 -0.05 0.13 0.03 0.07 -0.15 0.05 34 8 -0.05 -0.03 -0.03 0.01 0.04 0.00 0.04 -0.07 -0.01 35 1 -0.08 -0.05 -0.02 -0.05 0.10 -0.02 0.02 -0.08 0.00 36 6 0.00 0.01 -0.09 -0.08 -0.12 -0.05 -0.05 0.02 0.02 37 8 -0.03 0.00 -0.13 -0.07 -0.35 -0.17 -0.02 -0.03 0.02 38 1 0.03 -0.03 -0.13 -0.14 0.00 -0.03 -0.11 0.11 0.11 39 6 0.01 -0.01 -0.11 -0.11 -0.02 0.00 -0.10 0.10 0.10 40 6 0.01 -0.01 -0.12 -0.11 -0.08 0.02 -0.09 0.08 0.10 41 6 -0.04 0.02 -0.06 -0.04 0.01 0.00 -0.05 0.06 0.04 42 6 -0.02 0.02 -0.09 -0.07 -0.10 0.07 -0.09 0.09 0.11 43 6 -0.08 0.06 -0.01 0.03 -0.04 0.01 0.00 0.00 -0.04 44 6 -0.07 0.06 -0.04 0.02 -0.09 0.05 -0.06 0.05 0.05 45 1 -0.01 0.02 -0.10 -0.08 -0.15 0.10 -0.11 0.10 0.13 46 8 -0.04 0.01 -0.05 -0.04 0.09 -0.02 -0.05 0.06 0.02 47 8 -0.14 0.11 0.07 0.12 -0.04 -0.03 0.11 -0.12 -0.22 48 8 -0.11 0.10 0.02 0.10 -0.14 0.06 -0.06 0.06 0.06 49 1 -0.10 0.10 0.00 0.08 -0.19 0.09 -0.06 0.06 0.06 50 1 -0.15 0.12 0.08 0.16 -0.07 -0.01 0.11 -0.11 -0.20 51 1 -0.07 0.04 -0.02 0.02 0.09 -0.02 -0.01 0.03 -0.03 10 11 12 A A A Frequencies -- 135.0971 153.8248 164.2499 Red. masses -- 7.7905 6.1678 8.0730 Frc consts -- 0.0838 0.0860 0.1283 IR Inten -- 2.7748 0.6055 1.8450 Raman Activ -- 2.2775 0.4705 0.6314 Depolar (P) -- 0.7225 0.6006 0.5155 Depolar (U) -- 0.8389 0.7504 0.6803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.02 0.00 0.01 0.05 0.00 0.02 2 6 -0.11 0.07 -0.09 -0.05 0.05 -0.01 0.09 -0.08 0.13 3 6 -0.09 0.11 -0.09 -0.02 0.06 0.00 0.08 -0.06 0.12 4 6 -0.07 0.09 -0.07 0.03 0.01 0.06 0.07 -0.02 0.06 5 6 -0.03 0.01 -0.02 0.01 0.05 -0.02 0.07 0.00 0.03 6 6 -0.02 -0.05 0.02 -0.01 0.03 -0.04 0.05 0.01 0.00 7 6 -0.06 0.10 -0.06 0.08 -0.12 0.21 0.03 0.06 -0.03 8 6 0.04 -0.05 0.09 -0.03 0.02 -0.03 -0.06 0.09 -0.09 9 6 0.09 -0.06 0.08 -0.02 -0.04 -0.03 -0.07 0.02 -0.09 10 6 0.03 -0.07 0.07 0.00 -0.04 -0.03 -0.02 0.06 -0.08 11 6 0.09 -0.01 0.04 -0.02 -0.06 -0.02 -0.06 -0.04 -0.05 12 6 0.03 -0.04 0.02 0.00 -0.05 -0.02 0.00 0.00 -0.03 13 6 0.03 0.05 0.01 -0.06 0.05 -0.01 -0.08 0.07 -0.02 14 8 -0.03 -0.02 0.05 0.02 0.01 0.08 0.02 0.14 -0.05 15 8 -0.10 0.13 -0.08 -0.05 0.11 -0.05 0.07 -0.05 0.10 16 8 0.02 -0.03 0.02 0.03 0.09 -0.07 0.08 0.03 -0.01 17 1 0.04 -0.07 0.05 0.04 0.08 -0.11 0.07 0.04 -0.05 18 8 -0.05 -0.11 0.05 0.00 -0.10 0.08 -0.01 0.10 -0.11 19 1 -0.02 -0.16 0.07 0.01 -0.12 0.07 -0.03 0.12 -0.14 20 8 0.16 -0.01 0.02 0.03 -0.19 -0.02 -0.03 -0.24 -0.03 21 1 0.14 0.03 -0.02 0.01 -0.16 0.00 -0.04 -0.24 0.01 22 8 -0.02 0.20 -0.04 -0.14 0.20 0.01 -0.14 0.15 0.03 23 1 -0.02 0.15 -0.05 -0.08 0.13 0.02 -0.06 0.06 0.06 24 1 -0.12 0.09 -0.14 0.10 -0.12 0.43 0.07 0.06 -0.07 25 1 0.00 0.19 -0.05 0.12 -0.34 0.14 -0.06 0.09 -0.01 26 6 0.02 0.01 0.03 -0.02 0.02 -0.01 -0.05 0.08 -0.03 27 1 0.15 0.02 -0.02 0.00 -0.07 -0.07 -0.19 0.10 0.05 28 6 -0.05 0.00 0.03 0.05 0.00 0.12 0.01 0.10 -0.07 29 1 -0.11 -0.06 0.03 0.13 0.10 0.14 0.03 0.12 -0.07 30 1 -0.14 0.08 -0.09 -0.07 0.06 -0.02 0.08 -0.08 0.14 31 1 0.02 -0.13 0.08 -0.01 0.03 -0.07 0.03 0.06 -0.06 32 1 0.12 -0.06 0.11 -0.01 -0.07 -0.04 -0.06 -0.03 -0.11 33 1 0.01 -0.10 0.08 0.02 -0.07 -0.03 0.03 0.02 -0.08 34 8 0.01 -0.09 -0.02 0.06 -0.16 -0.01 0.11 -0.18 0.00 35 1 -0.01 -0.14 0.01 0.03 -0.16 0.00 0.12 -0.24 0.03 36 6 -0.02 0.01 0.03 0.03 -0.01 -0.03 -0.03 0.02 0.04 37 8 -0.02 0.13 0.09 -0.05 -0.09 -0.15 0.08 0.04 0.16 38 1 0.03 -0.10 -0.13 0.09 0.02 0.05 -0.14 -0.02 -0.08 39 6 0.03 -0.09 -0.10 0.07 0.03 0.02 -0.11 -0.03 -0.03 40 6 0.02 -0.09 -0.07 0.07 0.05 0.00 -0.13 -0.05 0.01 41 6 0.03 -0.05 -0.06 0.03 0.00 0.03 -0.05 0.00 -0.04 42 6 0.04 -0.11 -0.08 0.05 0.07 -0.01 -0.09 -0.08 0.03 43 6 -0.01 0.01 0.05 0.01 0.00 -0.02 -0.02 0.00 0.03 44 6 0.04 -0.07 -0.05 0.00 0.05 -0.02 -0.02 -0.07 0.03 45 1 0.05 -0.13 -0.10 0.05 0.10 -0.02 -0.09 -0.13 0.05 46 8 0.04 -0.04 -0.09 0.00 -0.03 0.08 -0.01 0.04 -0.13 47 8 -0.10 0.15 0.23 -0.01 -0.04 -0.06 0.01 0.06 0.07 48 8 0.09 -0.11 -0.07 -0.06 0.09 -0.03 0.09 -0.14 0.02 49 1 0.07 -0.12 -0.03 -0.03 0.11 -0.08 0.05 -0.17 0.09 50 1 -0.08 0.13 0.22 -0.03 -0.02 -0.07 0.05 0.03 0.08 51 1 0.03 0.00 -0.04 -0.03 -0.05 0.06 0.05 0.07 -0.12 13 14 15 A A A Frequencies -- 170.5618 183.6638 205.3069 Red. masses -- 7.0133 6.8407 7.9644 Frc consts -- 0.1202 0.1360 0.1978 IR Inten -- 3.6230 1.8748 1.2904 Raman Activ -- 1.0327 1.3621 4.0892 Depolar (P) -- 0.7460 0.6631 0.3376 Depolar (U) -- 0.8545 0.7974 0.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.01 -0.04 -0.02 0.09 0.07 -0.05 2 6 -0.02 0.02 -0.04 -0.01 -0.03 0.00 0.04 0.13 -0.10 3 6 0.00 0.02 -0.02 0.01 -0.02 0.01 0.05 0.09 -0.06 4 6 0.02 -0.02 0.04 0.01 -0.06 0.06 0.08 0.08 -0.04 5 6 0.01 0.01 -0.03 -0.01 -0.02 -0.01 0.11 0.08 -0.04 6 6 0.00 0.01 -0.05 -0.02 -0.01 -0.05 0.09 0.08 -0.06 7 6 0.05 -0.14 0.16 0.02 -0.14 0.15 0.08 -0.04 0.03 8 6 0.04 0.00 -0.03 0.08 -0.03 -0.06 -0.02 -0.14 0.08 9 6 0.04 0.00 -0.02 0.07 -0.02 -0.06 -0.01 -0.18 0.08 10 6 0.05 0.02 -0.01 0.11 -0.02 -0.04 -0.09 -0.14 0.05 11 6 0.03 0.01 -0.01 0.05 0.00 -0.03 -0.05 -0.10 0.04 12 6 0.05 0.03 0.00 0.10 0.01 -0.01 -0.11 -0.12 0.00 13 6 0.05 0.01 0.00 0.08 -0.01 0.00 -0.08 -0.13 -0.01 14 8 -0.06 -0.06 0.00 -0.10 -0.08 -0.01 0.05 0.13 0.01 15 8 -0.01 0.05 -0.05 0.01 0.01 -0.03 0.04 0.04 0.01 16 8 0.04 0.04 -0.07 0.01 0.02 -0.06 0.20 0.03 0.00 17 1 0.04 0.03 -0.10 0.01 0.02 -0.11 0.22 -0.01 -0.03 18 8 0.02 -0.08 0.03 -0.02 -0.07 -0.01 0.16 -0.01 0.08 19 1 0.03 -0.10 0.03 -0.01 -0.07 -0.03 0.15 -0.01 0.10 20 8 0.01 0.04 -0.01 -0.02 0.06 -0.02 -0.11 0.09 0.03 21 1 0.01 0.03 0.00 -0.02 0.07 0.00 -0.12 0.13 0.01 22 8 0.05 -0.01 0.02 0.07 0.00 0.03 -0.10 -0.06 -0.05 23 1 0.05 0.00 0.02 0.07 0.05 0.04 -0.15 -0.01 -0.07 24 1 0.08 -0.13 0.36 0.07 -0.14 0.33 0.04 -0.04 0.14 25 1 0.07 -0.34 0.11 0.00 -0.33 0.10 0.12 -0.14 0.00 26 6 0.03 -0.02 -0.02 0.02 -0.02 -0.03 0.01 -0.04 0.04 27 1 0.06 -0.07 -0.06 0.03 -0.03 -0.04 0.06 -0.03 0.03 28 6 0.02 -0.04 0.06 -0.01 -0.03 0.04 0.05 -0.02 0.02 29 1 0.11 0.02 0.06 0.06 0.04 0.04 0.10 -0.02 -0.01 30 1 -0.04 0.03 -0.04 -0.04 -0.02 0.00 0.05 0.12 -0.10 31 1 -0.01 0.01 -0.07 -0.04 0.02 -0.08 0.12 0.03 -0.01 32 1 0.03 0.01 -0.03 0.05 0.00 -0.07 -0.02 -0.16 0.09 33 1 0.07 0.02 -0.02 0.14 0.00 -0.05 -0.17 -0.10 0.07 34 8 0.06 0.05 0.02 0.10 0.12 0.04 -0.25 -0.02 -0.08 35 1 0.09 0.04 0.02 0.12 0.21 -0.01 -0.26 -0.08 -0.05 36 6 -0.05 0.01 0.01 -0.10 0.02 0.06 0.01 0.02 0.02 37 8 -0.02 0.23 0.18 -0.09 -0.02 0.04 0.07 -0.03 0.05 38 1 -0.15 -0.02 -0.11 -0.11 0.10 0.08 -0.11 0.04 0.00 39 6 -0.09 -0.06 -0.11 -0.11 0.12 0.12 -0.10 0.04 0.03 40 6 -0.07 -0.13 -0.12 -0.12 0.12 0.15 -0.08 0.01 0.03 41 6 -0.07 0.01 -0.06 -0.05 0.05 0.02 -0.05 0.04 -0.01 42 6 -0.06 -0.13 -0.06 -0.09 0.08 0.10 -0.07 0.00 0.03 43 6 0.01 -0.05 -0.08 -0.08 0.09 0.07 -0.04 0.03 0.02 44 6 -0.04 -0.07 0.01 -0.05 0.04 0.03 -0.04 0.00 0.02 45 1 -0.09 -0.14 0.00 -0.06 0.05 0.04 -0.06 -0.03 0.01 46 8 -0.14 0.19 0.03 0.08 -0.09 -0.21 0.00 0.03 -0.12 47 8 0.09 -0.04 -0.11 -0.06 0.08 0.05 0.00 0.03 -0.01 48 8 -0.06 0.01 0.22 0.07 -0.09 -0.17 0.02 -0.05 -0.02 49 1 -0.06 -0.07 0.21 0.04 -0.07 -0.13 0.01 -0.07 -0.01 50 1 0.08 -0.02 -0.02 -0.01 0.02 -0.02 0.03 0.00 -0.03 51 1 -0.08 0.22 0.06 0.11 -0.10 -0.24 0.05 0.03 -0.12 16 17 18 A A A Frequencies -- 209.6716 228.4126 244.0461 Red. masses -- 6.6400 8.2616 8.6056 Frc consts -- 0.1720 0.2540 0.3020 IR Inten -- 1.1119 0.1217 3.9703 Raman Activ -- 0.6323 0.4866 1.9323 Depolar (P) -- 0.5117 0.7396 0.4517 Depolar (U) -- 0.6770 0.8503 0.6223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.05 0.06 -0.08 0.09 -0.11 0.00 0.03 2 6 -0.01 -0.03 0.17 0.03 -0.04 -0.01 -0.07 -0.05 0.06 3 6 0.03 0.07 0.14 0.02 -0.07 0.00 -0.06 -0.03 0.03 4 6 0.03 0.11 0.10 0.06 -0.16 0.10 -0.04 -0.04 0.02 5 6 0.09 0.04 0.06 0.03 -0.12 0.11 -0.09 0.00 0.01 6 6 0.06 -0.06 0.05 0.12 -0.24 0.29 -0.12 0.07 -0.05 7 6 -0.07 0.15 -0.03 0.04 -0.06 0.02 0.03 -0.02 0.03 8 6 0.05 -0.09 -0.07 0.00 -0.03 0.06 0.06 -0.07 -0.07 9 6 0.03 -0.12 -0.08 0.02 -0.05 0.07 0.09 -0.18 -0.08 10 6 0.06 -0.10 -0.07 -0.03 -0.02 0.06 0.10 -0.10 -0.06 11 6 -0.02 -0.08 -0.05 0.02 -0.02 0.04 0.06 -0.13 -0.06 12 6 0.03 -0.07 -0.04 -0.02 -0.03 0.02 0.10 -0.10 -0.04 13 6 0.01 -0.10 -0.03 0.00 -0.03 0.01 0.09 -0.14 -0.03 14 8 -0.06 -0.10 0.04 0.05 0.09 0.01 0.16 0.35 0.04 15 8 0.02 0.11 0.04 -0.11 0.15 -0.18 -0.06 0.02 0.02 16 8 0.22 0.12 -0.06 -0.19 0.17 -0.24 -0.19 -0.05 0.10 17 1 0.26 0.03 -0.13 -0.20 0.21 -0.22 -0.22 0.04 0.14 18 8 -0.16 -0.02 -0.13 -0.02 0.19 -0.15 -0.12 -0.06 0.05 19 1 -0.11 -0.08 -0.20 0.00 0.13 -0.03 -0.12 -0.06 0.00 20 8 -0.15 0.05 -0.04 0.05 0.06 0.03 -0.12 0.10 -0.04 21 1 -0.17 0.07 0.02 0.05 0.08 -0.02 -0.14 0.14 0.01 22 8 -0.04 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.06 0.00 23 1 -0.05 0.06 0.02 -0.02 0.02 -0.03 -0.04 0.18 0.01 24 1 -0.17 0.14 -0.21 0.11 -0.05 -0.03 0.09 -0.02 0.09 25 1 -0.10 0.34 0.03 -0.02 -0.02 0.03 -0.01 -0.09 0.01 26 6 0.00 0.00 0.00 0.01 0.01 -0.04 -0.05 0.05 0.00 27 1 -0.01 -0.01 0.00 0.16 -0.01 -0.12 -0.06 0.07 0.02 28 6 -0.06 -0.01 0.03 0.02 0.01 0.01 0.02 0.09 -0.01 29 1 -0.12 -0.05 0.04 0.04 0.02 0.00 0.07 0.11 -0.02 30 1 -0.09 -0.02 0.18 -0.03 0.12 -0.21 -0.04 -0.08 0.09 31 1 0.07 -0.07 -0.01 0.10 -0.20 0.28 -0.13 0.10 -0.11 32 1 -0.01 -0.09 -0.09 0.03 -0.04 0.08 0.06 -0.13 -0.09 33 1 0.06 -0.08 -0.07 -0.06 0.00 0.07 0.09 -0.03 -0.07 34 8 -0.01 0.10 -0.01 -0.08 -0.02 -0.02 0.06 0.13 0.02 35 1 0.01 0.19 -0.06 -0.10 -0.05 -0.01 0.07 0.29 -0.07 36 6 -0.03 -0.01 0.01 0.02 0.01 0.00 0.09 0.05 0.01 37 8 -0.10 0.05 -0.03 0.05 -0.03 0.01 0.19 -0.07 0.03 38 1 0.07 -0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.05 -0.06 39 6 0.06 -0.03 -0.03 -0.02 0.01 0.00 0.02 -0.04 -0.05 40 6 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 41 6 0.03 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.03 42 6 0.04 0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 43 6 0.03 -0.02 -0.02 -0.01 0.01 0.00 0.02 -0.02 -0.02 44 6 0.03 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.02 45 1 0.03 0.03 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.02 46 8 0.00 -0.01 0.08 0.00 0.02 -0.03 -0.02 0.04 0.02 47 8 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 48 8 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 49 1 -0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.01 0.06 50 1 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.01 0.02 0.03 51 1 -0.03 -0.01 0.08 0.01 0.02 -0.03 -0.01 0.05 0.03 19 20 21 A A A Frequencies -- 256.8968 264.7462 267.3817 Red. masses -- 5.2392 4.3087 4.5360 Frc consts -- 0.2037 0.1779 0.1911 IR Inten -- 0.9161 0.3755 7.4768 Raman Activ -- 2.1433 1.5685 3.1351 Depolar (P) -- 0.7225 0.7074 0.6666 Depolar (U) -- 0.8389 0.8286 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.01 0.00 0.00 -0.02 0.00 0.02 2 6 0.15 -0.24 0.24 -0.02 0.03 -0.03 0.00 -0.02 0.04 3 6 0.04 -0.06 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 4 6 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 5 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 6 6 -0.07 0.14 -0.19 0.00 -0.02 0.02 -0.01 0.02 -0.01 7 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 8 6 -0.01 0.00 0.04 0.00 0.02 -0.02 0.00 0.00 0.00 9 6 0.02 -0.05 0.05 0.15 -0.27 -0.02 -0.01 0.02 0.00 10 6 -0.04 0.04 0.05 -0.13 0.31 0.00 0.01 -0.02 0.00 11 6 0.01 -0.01 0.03 0.03 -0.05 -0.01 0.00 0.01 0.00 12 6 -0.02 0.00 0.02 -0.02 0.10 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 0.00 14 8 -0.02 -0.02 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.02 15 8 -0.10 0.18 -0.19 0.02 -0.03 0.03 -0.02 0.03 -0.02 16 8 0.03 -0.09 0.06 -0.01 0.01 0.00 0.00 0.01 0.02 17 1 0.02 -0.07 0.06 -0.01 0.01 0.00 0.00 0.00 0.03 18 8 0.05 0.06 -0.04 -0.01 -0.02 0.00 -0.04 -0.01 0.00 19 1 -0.01 0.16 -0.09 0.00 -0.03 0.00 -0.03 -0.03 -0.02 20 8 0.05 0.05 0.02 -0.08 0.12 0.00 0.01 -0.01 0.00 21 1 0.05 0.06 -0.03 -0.09 0.14 0.02 0.01 -0.01 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.02 0.01 0.03 0.00 0.00 0.00 24 1 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 25 1 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 26 6 0.01 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.15 -0.01 -0.14 -0.01 0.01 0.01 0.02 -0.01 -0.01 28 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 29 1 -0.03 0.02 0.04 0.00 0.00 -0.01 0.02 -0.03 -0.03 30 1 0.21 -0.33 0.35 -0.03 0.04 -0.04 0.00 -0.03 0.05 31 1 -0.16 0.30 -0.36 0.02 -0.04 0.04 -0.02 0.03 -0.03 32 1 0.04 -0.07 0.06 0.25 -0.48 -0.02 -0.02 0.03 0.00 33 1 -0.08 0.09 0.05 -0.23 0.52 -0.01 0.01 -0.03 0.00 34 8 -0.05 -0.05 -0.02 0.08 -0.14 -0.01 0.00 0.01 0.00 35 1 -0.08 -0.08 0.00 0.06 -0.23 0.04 0.00 0.01 0.00 36 6 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 37 8 -0.04 0.01 -0.01 -0.02 -0.01 -0.02 0.03 0.00 -0.01 38 1 0.01 -0.02 -0.03 -0.01 0.02 0.03 -0.23 0.28 0.41 39 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.14 0.16 0.24 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 0.06 42 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.14 -0.17 -0.25 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.05 -0.06 45 1 -0.01 0.02 0.03 0.02 -0.02 -0.02 0.23 -0.27 -0.40 46 8 -0.01 0.01 0.01 0.01 -0.02 0.00 0.07 -0.09 -0.11 47 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 48 8 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.07 0.08 0.15 49 1 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.11 -0.13 -0.17 50 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.05 -0.06 51 1 -0.01 0.01 0.01 0.00 -0.03 0.00 0.07 -0.11 -0.12 22 23 24 A A A Frequencies -- 292.0684 296.6781 297.8831 Red. masses -- 7.3324 3.3451 1.6284 Frc consts -- 0.3685 0.1735 0.0851 IR Inten -- 7.4479 30.5445 77.7750 Raman Activ -- 1.2371 0.2809 1.8458 Depolar (P) -- 0.2254 0.6304 0.6867 Depolar (U) -- 0.3678 0.7733 0.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.05 0.01 0.00 -0.02 0.01 0.00 0.00 2 6 0.06 -0.05 -0.09 0.00 0.00 -0.03 0.01 -0.01 -0.01 3 6 0.02 -0.05 -0.07 0.01 -0.01 -0.01 0.00 0.00 -0.01 4 6 -0.02 -0.03 -0.11 0.00 -0.01 -0.01 0.00 0.00 -0.02 5 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.03 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 9 6 0.02 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 -0.01 -0.05 0.02 -0.01 0.00 0.01 0.00 0.00 11 6 0.02 -0.03 -0.01 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 12 6 0.01 -0.04 0.00 0.05 -0.01 -0.04 0.02 0.00 -0.01 13 6 0.02 -0.04 -0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.01 14 8 -0.05 0.16 0.24 -0.03 0.04 0.02 0.00 0.02 0.03 15 8 -0.01 -0.02 0.06 0.01 -0.02 0.03 0.00 -0.01 0.01 16 8 -0.01 -0.08 -0.06 0.00 -0.02 -0.01 -0.01 -0.01 0.00 17 1 0.00 -0.10 -0.03 -0.01 0.00 -0.04 0.00 -0.03 0.03 18 8 0.21 0.13 0.00 0.04 0.02 0.01 0.02 0.01 0.00 19 1 0.12 0.23 0.11 0.02 0.05 0.02 0.01 0.01 0.02 20 8 -0.12 -0.04 0.03 0.10 0.06 -0.09 0.02 0.01 -0.03 21 1 -0.14 -0.03 0.14 0.11 0.06 -0.22 0.02 0.01 -0.05 22 8 0.03 0.04 -0.17 -0.08 -0.02 0.27 -0.02 0.00 0.07 23 1 -0.09 0.02 -0.26 0.11 0.11 0.44 0.03 0.03 0.11 24 1 0.04 0.02 -0.12 0.03 0.00 0.01 0.00 0.00 0.00 25 1 0.14 0.11 -0.04 0.00 -0.02 0.00 0.02 0.01 -0.01 26 6 -0.04 0.02 0.07 -0.02 0.02 0.00 -0.01 0.00 0.01 27 1 -0.06 -0.03 0.06 -0.04 0.03 0.02 -0.01 0.00 0.01 28 6 -0.07 0.03 0.16 -0.02 0.03 0.01 -0.01 0.01 0.02 29 1 -0.14 0.02 0.19 -0.02 0.04 0.01 -0.01 0.01 0.02 30 1 0.08 -0.05 -0.09 0.00 0.01 -0.04 0.01 -0.01 0.00 31 1 0.03 -0.07 0.06 0.01 -0.02 0.02 0.00 -0.01 0.01 32 1 0.01 0.00 -0.05 -0.03 0.01 -0.01 -0.01 0.00 -0.01 33 1 0.02 -0.01 -0.05 0.01 -0.01 0.00 0.01 0.00 0.00 34 8 0.09 0.04 0.10 -0.04 -0.01 -0.13 -0.01 0.00 -0.03 35 1 0.11 0.21 0.02 -0.22 0.08 -0.15 -0.05 0.03 -0.04 36 6 -0.11 0.07 0.07 -0.03 0.03 0.01 -0.01 0.01 0.00 37 8 -0.24 0.07 -0.07 -0.06 0.02 -0.02 -0.02 0.02 -0.01 38 1 -0.04 0.07 0.11 -0.02 0.04 0.06 0.03 -0.03 -0.06 39 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.01 -0.01 -0.03 40 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 41 6 0.01 -0.03 -0.02 0.02 -0.02 -0.01 -0.03 0.01 0.01 42 6 0.04 -0.04 -0.04 0.02 -0.02 -0.02 0.00 0.01 0.02 43 6 0.03 -0.04 -0.04 0.02 -0.02 -0.03 -0.02 0.01 0.02 44 6 0.03 -0.05 -0.04 0.02 -0.02 -0.02 -0.02 -0.01 0.02 45 1 0.03 -0.04 -0.04 0.03 -0.03 -0.04 -0.03 0.03 0.06 46 8 -0.02 -0.06 0.04 0.00 -0.04 0.03 -0.03 -0.06 0.02 47 8 0.01 0.02 0.04 -0.01 0.00 0.01 0.11 0.06 0.02 48 8 0.00 0.00 0.05 0.04 -0.02 0.02 -0.07 0.01 0.00 49 1 -0.10 0.10 0.25 -0.24 0.27 0.54 0.33 -0.40 -0.74 50 1 0.00 0.05 0.11 -0.09 0.09 0.11 0.27 -0.10 -0.05 51 1 -0.07 -0.08 0.03 -0.04 -0.06 0.03 -0.08 -0.08 0.01 25 26 27 A A A Frequencies -- 300.3040 305.8558 316.2950 Red. masses -- 2.8913 5.6973 5.3292 Frc consts -- 0.1536 0.3140 0.3141 IR Inten -- 30.7898 8.9438 24.6728 Raman Activ -- 0.9224 1.9053 0.3695 Depolar (P) -- 0.7468 0.4829 0.2244 Depolar (U) -- 0.8551 0.6513 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 4 6 0.01 -0.01 0.02 -0.02 0.03 -0.06 0.00 0.01 0.00 5 6 0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.02 0.02 0.00 0.00 0.01 7 6 0.00 -0.01 0.01 0.00 0.04 -0.03 -0.01 -0.02 0.00 8 6 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.05 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.06 -0.05 0.03 10 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.07 0.00 -0.05 11 6 0.00 0.00 0.02 -0.02 0.03 -0.03 -0.05 -0.05 0.01 12 6 -0.01 0.00 0.01 0.00 0.05 -0.03 -0.06 -0.05 -0.02 13 6 0.00 0.00 0.01 -0.02 0.06 -0.02 -0.13 -0.10 -0.03 14 8 0.00 -0.01 -0.05 0.06 -0.04 0.18 0.00 -0.01 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 16 8 0.01 0.01 0.00 -0.02 -0.02 0.01 0.06 0.01 -0.01 17 1 0.00 0.03 -0.03 0.00 -0.04 0.07 0.08 -0.03 -0.04 18 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.02 0.03 0.01 19 1 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.05 0.04 20 8 -0.01 0.00 0.02 0.00 -0.02 -0.04 0.25 0.15 -0.09 21 1 -0.01 0.00 0.03 0.00 -0.03 -0.04 0.29 0.14 -0.41 22 8 0.01 0.01 -0.05 -0.01 -0.04 0.08 -0.16 -0.06 -0.07 23 1 -0.02 -0.02 -0.08 0.07 -0.04 0.13 -0.19 -0.05 -0.08 24 1 0.01 -0.01 0.03 -0.09 0.03 -0.17 0.00 -0.01 0.05 25 1 -0.04 -0.04 0.01 0.12 0.20 -0.01 -0.03 -0.06 -0.01 26 6 0.00 0.01 -0.01 0.03 -0.08 0.05 -0.04 0.01 -0.01 27 1 0.01 0.02 -0.01 0.05 -0.17 0.00 -0.06 0.02 0.00 28 6 0.00 0.00 -0.04 0.01 -0.09 0.14 -0.01 0.01 -0.03 29 1 0.03 0.01 -0.05 -0.08 -0.13 0.16 0.00 0.02 -0.03 30 1 -0.01 0.01 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 31 1 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.00 -0.01 0.01 32 1 0.00 0.00 0.01 0.02 -0.04 -0.03 -0.09 -0.08 0.00 33 1 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.11 -0.02 -0.04 34 8 0.00 0.00 0.02 0.03 -0.01 -0.04 0.17 0.03 0.27 35 1 0.03 -0.02 0.03 0.06 -0.09 0.00 0.11 0.55 0.02 36 6 0.00 -0.01 -0.01 0.03 -0.06 0.11 0.00 0.00 0.00 37 8 0.03 -0.02 0.03 0.04 -0.12 0.09 0.02 -0.01 0.02 38 1 -0.02 0.05 0.03 -0.05 0.02 0.04 0.00 -0.01 0.01 39 6 0.00 0.03 0.01 -0.02 0.00 0.02 0.00 -0.01 0.00 40 6 -0.01 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.01 41 6 -0.02 -0.01 -0.04 0.00 0.00 -0.03 0.01 -0.01 0.00 42 6 0.02 -0.01 0.00 0.02 -0.02 -0.02 0.01 0.00 0.00 43 6 0.00 -0.02 -0.04 0.02 -0.05 -0.02 0.02 -0.02 0.00 44 6 -0.02 -0.04 0.00 0.00 -0.03 -0.04 0.01 -0.01 -0.01 45 1 0.03 -0.03 -0.04 0.03 -0.02 -0.04 0.01 0.00 0.01 46 8 -0.06 -0.12 0.05 0.03 0.25 -0.15 0.01 0.03 -0.01 47 8 0.21 0.15 0.03 0.03 0.00 0.04 0.00 -0.01 0.02 48 8 -0.10 -0.01 -0.09 -0.23 0.08 -0.17 -0.03 0.02 -0.01 49 1 -0.40 0.47 0.44 -0.26 0.39 -0.12 0.01 0.01 -0.09 50 1 0.28 0.13 0.33 0.03 0.02 0.12 -0.01 -0.01 0.01 51 1 -0.18 -0.16 0.02 0.25 0.34 -0.09 0.04 0.05 0.01 28 29 30 A A A Frequencies -- 326.1858 333.2688 340.7811 Red. masses -- 4.7898 3.1090 5.0119 Frc consts -- 0.3003 0.2034 0.3429 IR Inten -- 19.2491 7.9248 21.4483 Raman Activ -- 2.2957 2.2163 0.7842 Depolar (P) -- 0.3858 0.7420 0.4566 Depolar (U) -- 0.5568 0.8519 0.6270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.03 0.05 -0.07 0.02 0.00 0.01 2 6 -0.02 0.01 -0.04 -0.04 0.07 -0.09 0.02 0.01 0.02 3 6 0.00 -0.03 0.02 0.03 -0.06 0.07 0.01 0.02 -0.01 4 6 0.01 -0.06 0.06 0.09 -0.18 0.22 0.01 0.03 -0.03 5 6 0.00 -0.03 0.01 0.03 -0.07 0.07 0.01 0.02 -0.01 6 6 -0.03 0.00 -0.03 -0.05 0.08 -0.11 0.03 0.01 0.01 7 6 -0.01 -0.01 0.03 -0.02 0.08 -0.05 0.02 0.00 -0.01 8 6 -0.04 0.08 0.02 0.01 -0.03 -0.01 0.02 -0.03 -0.01 9 6 0.00 0.03 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 10 6 0.00 0.02 0.04 0.00 -0.01 -0.01 0.01 -0.03 -0.01 11 6 0.06 -0.07 0.02 -0.02 0.02 -0.01 -0.02 0.01 0.00 12 6 0.04 -0.08 0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.01 13 6 0.10 -0.10 0.02 -0.03 0.03 -0.01 -0.04 0.01 -0.01 14 8 -0.07 -0.03 -0.13 0.00 0.02 0.03 0.01 0.09 -0.01 15 8 0.00 -0.02 0.02 -0.02 0.04 -0.03 0.01 0.01 0.00 16 8 0.04 -0.01 -0.03 0.00 0.00 -0.01 -0.06 0.00 0.03 17 1 0.02 0.03 -0.14 -0.13 0.25 -0.33 -0.06 0.03 0.10 18 8 0.05 0.03 0.04 0.05 -0.05 0.08 -0.04 -0.04 -0.03 19 1 0.02 0.07 0.06 0.01 0.02 0.03 0.00 -0.08 -0.08 20 8 -0.05 0.01 0.05 0.01 0.00 -0.01 0.03 0.01 -0.01 21 1 -0.06 0.02 0.11 0.02 0.00 -0.03 0.02 0.02 -0.05 22 8 0.03 0.09 -0.02 -0.01 -0.03 0.00 -0.03 -0.03 0.00 23 1 -0.02 0.15 -0.04 0.00 -0.05 0.01 -0.02 -0.06 -0.01 24 1 0.11 0.00 0.11 0.01 0.08 -0.46 0.01 0.00 0.02 25 1 -0.13 -0.13 0.01 -0.16 0.46 0.07 0.05 -0.02 -0.02 26 6 -0.05 0.12 -0.05 0.02 -0.02 0.01 0.01 -0.01 0.01 27 1 -0.09 0.22 0.02 0.05 -0.04 -0.02 0.02 -0.02 0.00 28 6 -0.03 0.12 -0.12 -0.01 -0.02 0.01 0.02 0.00 0.00 29 1 0.02 0.18 -0.10 -0.05 -0.08 0.00 0.05 -0.02 -0.02 30 1 -0.03 0.03 -0.06 -0.07 0.12 -0.15 0.03 0.00 0.02 31 1 -0.04 0.02 -0.04 -0.08 0.13 -0.16 0.04 0.00 0.02 32 1 -0.02 0.10 0.03 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 33 1 -0.02 0.07 0.03 0.01 -0.02 -0.01 0.01 -0.03 -0.01 34 8 -0.06 -0.02 -0.03 0.01 0.01 0.01 0.00 0.04 0.01 35 1 -0.34 0.29 -0.14 0.17 -0.16 0.07 0.38 -0.41 0.17 36 6 -0.05 0.02 -0.02 0.00 0.00 0.00 0.01 0.05 -0.11 37 8 -0.04 0.02 -0.01 -0.02 0.00 -0.01 -0.09 0.17 -0.14 38 1 0.02 -0.04 0.12 0.00 0.00 0.00 0.07 -0.13 0.01 39 6 0.00 -0.05 0.04 0.00 0.00 0.00 -0.03 -0.06 0.03 40 6 0.00 0.02 0.02 0.00 0.00 0.00 0.04 -0.04 -0.11 41 6 0.04 -0.08 0.01 0.00 0.00 0.00 -0.08 0.00 0.14 42 6 0.07 -0.02 0.03 0.00 0.00 0.00 0.05 -0.04 0.02 43 6 0.09 -0.13 0.04 0.00 0.00 0.01 -0.06 0.00 0.26 44 6 0.07 -0.06 0.00 0.00 0.00 0.00 -0.04 0.03 0.17 45 1 0.04 -0.03 0.09 0.00 0.00 0.01 0.10 -0.16 -0.04 46 8 0.05 0.13 -0.03 0.00 0.00 0.00 0.03 0.03 -0.07 47 8 0.01 -0.10 0.14 0.00 0.00 0.00 0.11 -0.16 0.03 48 8 -0.13 0.05 -0.07 0.00 0.00 0.00 -0.03 -0.06 -0.09 49 1 -0.02 0.13 -0.29 0.03 -0.04 -0.05 -0.20 0.25 0.22 50 1 0.00 -0.10 0.11 0.01 -0.01 -0.01 0.13 -0.17 0.05 51 1 0.21 0.20 0.01 0.00 0.00 0.00 0.15 0.06 -0.06 31 32 33 A A A Frequencies -- 341.8049 355.5258 358.6586 Red. masses -- 1.6159 5.3693 3.2902 Frc consts -- 0.1112 0.3999 0.2494 IR Inten -- 78.3660 7.3324 7.8841 Raman Activ -- 4.5738 3.5949 1.0440 Depolar (P) -- 0.6172 0.2890 0.5794 Depolar (U) -- 0.7633 0.4484 0.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.12 -0.05 0.02 -0.01 0.01 0.01 2 6 0.01 0.01 -0.01 -0.10 -0.08 0.00 0.00 0.00 0.02 3 6 0.01 0.00 0.00 -0.09 -0.02 0.01 0.00 0.01 0.00 4 6 0.02 -0.01 0.01 -0.08 0.00 0.01 0.00 0.01 0.01 5 6 0.01 0.00 0.00 -0.07 -0.02 0.01 0.00 0.02 0.02 6 6 0.02 0.02 -0.01 -0.16 -0.08 0.01 0.00 0.01 0.01 7 6 0.02 0.04 -0.01 -0.07 -0.02 0.01 -0.04 -0.06 -0.02 8 6 -0.02 0.04 0.01 -0.01 -0.02 -0.01 0.05 -0.11 0.00 9 6 -0.01 0.02 0.00 0.02 0.00 -0.02 0.03 -0.04 -0.01 10 6 -0.02 0.03 0.00 0.02 0.01 0.01 0.03 -0.05 0.01 11 6 0.01 -0.02 -0.01 0.02 0.02 -0.02 -0.04 0.10 -0.02 12 6 0.00 -0.02 -0.01 0.02 0.02 0.00 -0.05 0.11 0.00 13 6 0.02 -0.04 0.00 0.04 0.04 0.00 -0.07 0.19 0.00 14 8 0.02 -0.05 0.03 0.05 0.02 0.00 0.00 0.15 -0.04 15 8 0.00 0.01 0.00 -0.08 -0.03 0.00 0.00 0.02 -0.03 16 8 -0.05 -0.01 0.01 0.24 0.01 -0.10 0.04 0.03 0.00 17 1 -0.07 0.05 0.02 0.32 -0.20 -0.27 0.06 -0.02 0.01 18 8 -0.01 -0.03 -0.01 0.07 0.22 0.15 -0.03 -0.01 0.00 19 1 0.01 -0.04 -0.03 -0.08 0.41 0.32 0.01 -0.07 0.03 20 8 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 21 1 -0.03 -0.02 0.03 -0.02 -0.02 0.03 0.02 -0.09 0.02 22 8 0.00 0.02 -0.01 0.05 0.02 0.03 0.06 -0.07 0.00 23 1 0.00 0.07 0.00 0.07 0.02 0.04 0.11 -0.17 0.01 24 1 0.01 0.04 -0.11 -0.10 -0.02 0.02 -0.07 -0.07 0.05 25 1 0.04 0.14 0.01 -0.09 -0.04 0.00 -0.07 -0.12 -0.03 26 6 0.02 0.00 0.01 -0.04 -0.04 0.01 0.02 -0.08 0.00 27 1 0.02 -0.04 -0.01 -0.03 -0.04 0.01 0.06 -0.06 -0.01 28 6 0.03 -0.01 0.04 -0.03 -0.04 -0.01 -0.03 -0.06 -0.05 29 1 0.01 -0.02 0.05 -0.03 -0.06 -0.02 0.01 -0.11 -0.09 30 1 0.01 0.02 -0.01 -0.14 -0.09 0.02 0.01 0.00 0.02 31 1 0.01 0.02 -0.01 -0.14 -0.10 -0.02 -0.01 0.02 -0.01 32 1 -0.01 0.03 0.00 0.05 0.00 0.00 0.08 -0.12 0.01 33 1 -0.02 0.00 0.00 0.04 0.00 0.00 0.09 -0.18 0.01 34 8 0.02 -0.06 0.01 0.03 0.00 -0.01 0.03 -0.08 0.02 35 1 -0.57 0.68 -0.27 -0.06 0.08 -0.04 -0.51 0.54 -0.21 36 6 0.03 -0.02 -0.01 0.06 -0.03 -0.04 -0.03 0.07 -0.02 37 8 0.01 0.02 0.00 0.09 -0.01 0.01 -0.02 0.03 -0.03 38 1 0.01 -0.02 -0.04 0.04 -0.05 -0.08 0.00 -0.01 0.06 39 6 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.01 -0.01 0.01 40 6 0.02 -0.03 -0.03 0.04 -0.05 -0.07 -0.03 0.05 0.02 41 6 -0.03 0.03 0.03 -0.03 0.05 0.06 0.02 -0.05 -0.02 42 6 -0.01 -0.01 -0.01 0.02 -0.02 -0.04 0.01 0.02 0.04 43 6 -0.05 0.05 0.05 -0.07 0.08 0.10 0.05 -0.08 -0.02 44 6 -0.04 0.03 0.04 -0.04 0.05 0.06 0.04 -0.03 -0.01 45 1 0.02 -0.03 -0.06 0.06 -0.07 -0.11 -0.02 0.01 0.10 46 8 0.00 -0.01 -0.02 0.02 -0.01 -0.02 0.00 0.01 0.02 47 8 0.02 0.00 -0.04 0.03 -0.03 -0.06 0.00 -0.03 0.07 48 8 0.01 -0.02 -0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 49 1 -0.06 0.04 0.11 -0.07 0.08 0.12 0.03 -0.02 -0.06 50 1 0.03 -0.01 -0.04 0.05 -0.04 -0.07 -0.01 -0.02 0.07 51 1 0.00 -0.01 -0.03 0.02 -0.02 -0.03 0.01 0.02 0.02 34 35 36 A A A Frequencies -- 372.7381 392.0605 416.3520 Red. masses -- 1.0776 1.1374 1.2349 Frc consts -- 0.0882 0.1030 0.1261 IR Inten -- 113.7496 58.0995 144.9436 Raman Activ -- 3.8370 2.6371 2.8555 Depolar (P) -- 0.7418 0.7498 0.6707 Depolar (U) -- 0.8518 0.8570 0.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 0.00 0.01 5 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 -0.01 0.00 6 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 16 8 0.00 0.00 -0.01 -0.02 0.04 -0.05 -0.02 -0.01 0.00 17 1 0.03 -0.06 0.06 0.31 -0.59 0.71 -0.01 -0.01 0.03 18 8 -0.02 0.04 -0.04 0.01 -0.01 0.01 0.02 0.00 -0.01 19 1 0.31 -0.60 0.71 -0.04 0.08 -0.08 0.01 0.00 -0.01 20 8 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 0.07 -0.13 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.12 -0.28 0.01 24 1 0.00 0.01 -0.02 0.00 0.01 -0.06 0.03 0.01 0.05 25 1 -0.01 0.03 0.01 -0.02 0.07 0.02 -0.02 -0.04 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.08 0.02 28 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.01 29 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.07 0.00 30 1 0.02 -0.03 0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 31 1 -0.05 0.10 -0.11 -0.05 0.09 -0.11 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 -0.04 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 47 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 49 1 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.08 0.11 0.13 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.35 -0.42 -0.62 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.19 -0.25 37 38 39 A A A Frequencies -- 418.1016 423.9125 438.0155 Red. masses -- 1.8890 1.4961 5.4535 Frc consts -- 0.1946 0.1584 0.6165 IR Inten -- 24.3566 159.1987 9.3448 Raman Activ -- 2.7892 5.7816 3.0814 Depolar (P) -- 0.3879 0.6841 0.3576 Depolar (U) -- 0.5589 0.8124 0.5269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.02 0.00 -0.01 0.07 0.07 0.00 2 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.07 0.07 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 -0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.03 0.02 5 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.02 0.04 6 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.05 0.07 0.02 7 6 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.14 -0.17 -0.10 8 6 -0.02 0.02 0.00 0.01 -0.02 0.00 -0.06 0.00 -0.03 9 6 -0.03 0.06 0.00 0.01 -0.03 0.00 -0.04 0.10 -0.03 10 6 -0.03 0.06 0.00 0.01 -0.03 0.00 -0.05 0.10 0.02 11 6 0.01 -0.01 0.00 -0.02 0.04 0.00 0.04 -0.03 -0.01 12 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.03 0.05 13 6 0.04 -0.06 0.00 -0.03 0.06 0.00 0.11 -0.09 0.03 14 8 0.03 0.02 0.00 -0.02 0.00 0.00 -0.03 0.16 0.06 15 8 -0.01 -0.02 -0.04 0.01 0.01 0.02 0.00 -0.02 -0.03 16 8 0.03 0.02 0.01 -0.02 -0.01 0.00 0.06 0.06 0.01 17 1 0.03 0.02 -0.05 -0.02 -0.01 0.02 0.10 -0.03 0.02 18 8 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.09 -0.05 19 1 -0.03 0.01 0.00 0.02 -0.01 -0.02 0.06 -0.19 -0.17 20 8 0.01 -0.02 0.00 0.02 -0.03 0.00 0.03 0.02 -0.01 21 1 -0.10 0.21 0.01 -0.16 0.33 0.01 0.05 0.00 -0.02 22 8 0.01 0.01 0.01 0.03 -0.08 0.00 0.04 0.09 0.02 23 1 -0.21 0.52 -0.02 -0.36 0.80 -0.05 0.12 -0.10 0.02 24 1 -0.07 -0.02 -0.10 0.03 0.00 0.07 -0.18 -0.17 0.01 25 1 0.04 0.07 -0.01 -0.04 -0.06 0.00 -0.24 -0.26 -0.11 26 6 0.03 -0.09 0.01 -0.02 0.04 -0.01 -0.07 -0.10 -0.03 27 1 0.05 -0.16 -0.04 -0.03 0.09 0.02 -0.07 -0.12 -0.05 28 6 0.04 -0.09 0.02 -0.03 0.05 -0.02 -0.16 -0.13 -0.07 29 1 0.04 -0.14 -0.01 -0.04 0.07 0.00 -0.22 -0.20 -0.08 30 1 0.01 0.00 0.01 0.00 0.01 -0.01 0.13 0.09 -0.04 31 1 0.00 0.00 0.01 0.00 0.01 0.00 0.03 0.12 0.04 32 1 -0.04 0.09 0.00 0.02 -0.04 0.00 -0.05 0.17 0.00 33 1 -0.04 0.10 0.00 0.03 -0.06 0.00 -0.03 0.19 0.01 34 8 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.03 35 1 0.05 -0.03 0.01 0.00 0.00 0.00 0.00 -0.06 0.05 36 6 0.02 0.03 -0.02 -0.02 -0.02 0.02 -0.08 -0.02 0.07 37 8 0.00 0.04 -0.05 0.00 -0.03 0.04 -0.04 -0.08 0.09 38 1 -0.01 0.01 0.06 0.01 -0.01 -0.05 0.02 -0.05 -0.16 39 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.04 -0.04 -0.07 40 6 -0.01 0.04 0.02 0.01 -0.02 -0.01 -0.01 -0.05 -0.01 41 6 -0.01 -0.04 -0.03 0.01 0.02 0.02 0.04 0.05 0.04 42 6 -0.02 0.03 0.04 0.01 -0.02 -0.03 0.03 -0.06 -0.07 43 6 0.02 -0.06 -0.04 -0.01 0.04 0.02 -0.02 0.09 0.07 44 6 0.00 -0.02 0.00 0.00 0.02 0.01 0.02 0.05 0.02 45 1 -0.04 0.04 0.07 0.03 -0.03 -0.05 0.06 -0.11 -0.11 46 8 -0.04 0.02 0.00 0.02 -0.01 0.01 0.05 -0.02 0.05 47 8 -0.02 0.03 0.07 0.00 0.00 -0.02 0.00 -0.02 -0.06 48 8 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.06 -0.04 49 1 -0.05 0.01 0.12 -0.01 0.04 -0.01 0.00 0.12 -0.06 50 1 0.28 -0.33 -0.42 0.00 -0.01 -0.06 -0.07 0.05 -0.02 51 1 0.10 -0.11 -0.19 0.01 -0.02 0.01 0.02 -0.07 0.01 40 41 42 A A A Frequencies -- 476.2482 479.5709 484.2118 Red. masses -- 1.0948 3.4256 1.2688 Frc consts -- 0.1463 0.4642 0.1753 IR Inten -- 49.6345 10.6317 15.1960 Raman Activ -- 1.4677 0.3266 1.8982 Depolar (P) -- 0.7414 0.6877 0.7152 Depolar (U) -- 0.8515 0.8150 0.8340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.06 0.02 0.00 -0.02 -0.01 4 6 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.02 -0.06 -0.03 0.00 0.01 0.01 7 6 0.01 0.00 0.00 -0.01 0.03 0.06 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.04 -0.01 0.06 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.05 0.05 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 -0.01 0.00 0.01 0.02 -0.07 -0.02 0.03 0.02 13 6 0.00 0.00 0.00 0.00 -0.07 -0.04 0.01 -0.01 0.01 14 8 0.00 0.00 -0.01 -0.07 0.05 -0.12 0.02 -0.02 0.04 15 8 0.00 0.00 0.00 -0.01 0.10 0.04 0.01 -0.03 -0.01 16 8 0.00 0.00 0.00 -0.06 -0.04 0.00 0.02 0.01 0.00 17 1 0.00 0.00 0.00 -0.09 0.03 0.03 0.02 -0.01 -0.01 18 8 0.00 0.00 0.00 0.08 0.01 -0.03 -0.02 0.00 0.01 19 1 0.00 0.00 0.00 0.03 0.07 0.03 -0.01 -0.01 0.00 20 8 -0.01 0.01 0.00 -0.03 -0.07 0.00 0.04 -0.04 0.00 21 1 0.08 -0.18 0.00 -0.34 0.58 0.05 -0.36 0.80 -0.01 22 8 0.00 -0.01 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 23 1 -0.04 0.09 -0.01 0.10 -0.27 0.05 0.15 -0.34 0.01 24 1 0.00 0.00 -0.01 -0.09 0.03 0.00 0.04 0.00 0.01 25 1 0.01 0.01 0.00 0.03 0.09 0.07 -0.01 -0.03 -0.02 26 6 0.01 0.00 0.00 0.08 -0.07 0.11 -0.01 0.03 -0.04 27 1 0.01 -0.01 0.00 0.12 -0.12 0.07 -0.03 0.05 -0.02 28 6 0.01 0.00 0.00 0.04 -0.07 0.04 -0.01 0.03 -0.01 29 1 0.01 -0.01 0.00 0.15 -0.18 -0.08 -0.04 0.07 0.03 30 1 0.00 0.00 0.00 -0.11 -0.04 0.05 0.03 0.01 -0.01 31 1 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.01 0.00 32 1 0.00 -0.01 0.00 -0.03 0.10 0.05 -0.02 0.02 -0.02 33 1 0.00 0.00 0.00 -0.12 0.05 0.02 0.03 -0.01 -0.01 34 8 0.00 0.00 0.00 0.07 0.02 -0.04 -0.02 -0.01 0.01 35 1 0.01 0.00 0.00 0.07 0.07 -0.06 -0.06 0.00 0.01 36 6 0.00 0.01 0.00 -0.07 -0.01 -0.05 0.02 0.01 0.02 37 8 0.00 0.00 0.00 0.04 -0.03 0.06 -0.01 0.01 -0.02 38 1 0.02 -0.03 -0.03 -0.06 -0.02 -0.07 0.03 0.00 0.01 39 6 0.01 -0.01 -0.01 -0.04 -0.02 -0.03 0.02 0.01 0.01 40 6 -0.01 0.01 0.01 -0.07 -0.01 -0.02 0.02 0.01 0.01 41 6 0.00 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 43 6 -0.01 0.01 0.02 0.04 0.01 0.03 -0.02 0.00 0.00 44 6 0.01 -0.01 -0.02 0.06 0.04 0.01 -0.02 -0.02 -0.01 45 1 0.01 0.00 -0.01 -0.02 -0.10 0.04 0.01 0.03 -0.02 46 8 -0.03 0.03 0.04 0.02 -0.04 0.05 -0.02 0.02 -0.01 47 8 0.01 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.01 -0.01 48 8 0.00 0.00 0.01 0.02 0.08 -0.04 -0.01 -0.03 0.02 49 1 0.03 -0.04 -0.05 0.04 0.13 -0.07 -0.01 -0.05 0.01 50 1 -0.16 0.19 0.28 -0.05 0.01 0.02 -0.02 0.04 0.05 51 1 0.39 -0.46 -0.66 0.02 -0.13 -0.05 0.10 -0.09 -0.17 43 44 45 A A A Frequencies -- 498.7573 509.3086 517.7502 Red. masses -- 6.6761 6.2845 6.2144 Frc consts -- 0.9785 0.9605 0.9815 IR Inten -- 6.6556 7.5122 0.9701 Raman Activ -- 1.1611 1.4339 5.0900 Depolar (P) -- 0.6942 0.7222 0.2299 Depolar (U) -- 0.8195 0.8387 0.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.11 -0.11 0.01 0.04 -0.05 -0.03 -0.02 2 6 -0.01 0.02 0.00 -0.06 -0.10 -0.07 -0.01 -0.08 -0.08 3 6 0.02 0.08 0.10 0.00 -0.09 -0.03 0.08 -0.03 -0.02 4 6 -0.01 0.06 0.06 0.21 -0.05 -0.13 0.04 -0.02 -0.02 5 6 0.01 -0.01 -0.01 0.16 0.09 0.01 0.00 0.05 0.07 6 6 0.01 -0.06 -0.06 0.10 0.04 -0.02 -0.06 -0.02 0.00 7 6 -0.15 -0.09 -0.02 0.18 -0.11 -0.17 -0.05 -0.12 -0.10 8 6 -0.07 -0.03 0.00 -0.09 -0.01 0.08 0.11 0.01 0.10 9 6 0.00 0.01 -0.03 0.00 -0.04 0.03 -0.02 0.05 0.14 10 6 -0.04 -0.01 0.03 -0.04 -0.05 0.08 0.02 0.07 -0.01 11 6 0.02 0.01 -0.07 0.01 0.01 -0.12 -0.02 0.01 0.10 12 6 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.08 0.04 -0.16 13 6 0.06 0.02 0.00 0.05 0.06 -0.04 -0.09 -0.08 -0.06 14 8 0.04 -0.08 0.00 -0.03 -0.07 -0.05 0.02 0.01 0.03 15 8 -0.05 0.20 0.16 -0.14 0.09 0.09 0.04 0.05 0.02 16 8 -0.08 -0.02 0.02 -0.02 0.09 0.08 0.02 0.09 0.06 17 1 -0.10 0.05 0.12 -0.04 0.19 0.21 0.03 0.06 0.06 18 8 0.19 -0.03 -0.10 -0.08 0.07 0.10 -0.03 -0.01 0.01 19 1 0.15 0.01 -0.02 -0.11 0.08 0.15 -0.04 0.00 0.04 20 8 -0.01 -0.01 -0.08 -0.06 -0.03 -0.14 -0.03 -0.02 0.16 21 1 -0.02 0.00 -0.05 -0.11 0.05 -0.05 0.03 -0.14 0.19 22 8 0.07 0.04 0.04 0.06 0.02 0.03 -0.15 -0.06 -0.05 23 1 0.09 0.02 0.04 0.12 -0.02 0.06 -0.13 0.00 -0.01 24 1 -0.21 -0.10 0.14 0.22 -0.10 -0.16 0.03 -0.11 0.11 25 1 -0.24 -0.23 -0.04 0.23 -0.10 -0.18 -0.15 -0.32 -0.13 26 6 -0.13 0.01 0.09 -0.11 0.03 0.11 0.08 0.04 0.04 27 1 -0.20 0.03 0.13 -0.13 0.04 0.13 0.14 0.16 0.07 28 6 -0.14 -0.07 -0.05 0.03 -0.02 -0.04 -0.08 0.00 -0.09 29 1 -0.21 -0.12 -0.04 0.02 -0.04 -0.05 -0.18 -0.05 -0.07 30 1 -0.17 0.02 0.04 0.06 -0.07 -0.14 -0.03 -0.07 -0.08 31 1 0.01 -0.04 -0.02 0.18 -0.10 -0.17 -0.04 -0.06 -0.06 32 1 0.06 0.05 0.03 0.11 -0.01 0.14 -0.07 0.04 0.09 33 1 -0.02 0.03 0.02 -0.07 -0.07 0.09 -0.16 0.03 0.04 34 8 -0.01 0.00 0.07 0.05 0.03 0.05 0.16 0.05 -0.18 35 1 0.06 -0.03 0.07 0.17 0.01 0.04 0.07 0.15 -0.22 36 6 0.13 0.05 -0.04 -0.04 -0.04 0.00 0.02 0.03 0.07 37 8 0.13 0.01 -0.08 -0.05 0.01 0.02 -0.05 -0.01 -0.02 38 1 0.14 0.01 0.14 -0.05 0.02 -0.03 0.15 0.00 0.00 39 6 0.05 0.04 0.03 -0.02 -0.01 0.00 0.11 0.02 -0.01 40 6 0.10 0.07 0.00 -0.03 -0.03 0.00 0.08 0.04 0.07 41 6 -0.08 -0.04 -0.03 0.04 0.02 0.01 0.00 0.01 -0.01 42 6 0.05 0.07 0.02 -0.03 -0.02 0.01 0.06 -0.01 -0.01 43 6 -0.05 -0.06 -0.02 0.02 0.02 -0.01 -0.07 0.02 -0.01 44 6 -0.05 -0.04 0.00 0.01 0.01 0.00 -0.08 -0.07 0.01 45 1 0.07 0.16 -0.04 -0.03 -0.04 0.02 0.10 0.09 -0.11 46 8 -0.10 0.05 -0.09 0.04 -0.01 0.03 0.01 0.05 -0.03 47 8 0.02 0.00 0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.05 48 8 0.00 -0.10 0.07 -0.01 0.02 -0.02 -0.07 -0.12 0.05 49 1 -0.02 -0.19 0.11 0.00 0.05 -0.04 -0.08 -0.16 0.06 50 1 0.05 -0.01 0.08 -0.03 0.02 -0.02 0.02 0.00 -0.04 51 1 0.03 0.05 -0.11 0.02 -0.03 0.01 0.02 0.12 0.05 46 47 48 A A A Frequencies -- 523.4009 537.3880 545.4016 Red. masses -- 5.6985 8.9348 5.7176 Frc consts -- 0.9198 1.5202 1.0021 IR Inten -- 4.4545 2.8374 4.2474 Raman Activ -- 1.8096 5.2196 1.3051 Depolar (P) -- 0.7361 0.2217 0.4034 Depolar (U) -- 0.8480 0.3630 0.5749 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 0.03 -0.02 -0.02 -0.03 -0.04 0.00 2 6 0.08 0.15 0.10 -0.01 0.04 0.04 -0.03 -0.02 0.01 3 6 -0.09 -0.03 -0.02 -0.02 0.06 0.03 -0.01 0.03 -0.01 4 6 -0.08 -0.05 0.01 -0.05 0.04 0.04 0.02 0.03 0.00 5 6 -0.04 -0.10 -0.05 -0.03 -0.02 -0.02 0.02 0.01 -0.02 6 6 0.09 0.11 0.04 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 7 6 -0.03 0.03 0.04 -0.03 0.04 0.06 0.08 0.08 0.07 8 6 -0.06 -0.01 0.19 -0.02 -0.02 0.03 0.00 -0.03 -0.02 9 6 -0.05 -0.04 0.16 -0.02 0.00 0.01 -0.01 0.01 -0.04 10 6 -0.02 -0.02 0.16 -0.02 0.00 0.04 -0.02 0.00 0.01 11 6 -0.02 0.00 -0.10 -0.01 -0.01 -0.05 -0.01 0.01 -0.05 12 6 0.07 0.02 -0.08 -0.01 0.00 0.02 -0.03 -0.02 0.05 13 6 0.01 0.03 -0.09 0.03 0.00 -0.01 0.03 0.00 0.01 14 8 -0.01 -0.02 -0.01 0.03 0.08 -0.07 -0.09 0.07 -0.13 15 8 -0.09 -0.08 -0.05 0.00 0.00 -0.01 0.02 -0.03 -0.04 16 8 0.06 -0.11 -0.12 -0.02 -0.04 -0.02 -0.03 -0.01 0.01 17 1 0.08 -0.18 -0.21 -0.03 -0.03 -0.02 -0.05 0.05 0.04 18 8 -0.04 -0.03 -0.01 0.05 -0.01 -0.03 0.00 0.03 0.02 19 1 0.05 -0.13 -0.18 0.04 0.02 -0.02 -0.04 0.07 0.05 20 8 -0.10 -0.05 -0.12 -0.02 -0.01 -0.08 0.00 0.00 -0.08 21 1 -0.12 -0.03 -0.01 -0.01 -0.03 -0.06 0.01 -0.03 -0.08 22 8 0.00 0.00 -0.01 0.03 0.02 0.01 0.04 0.02 0.01 23 1 0.05 0.00 0.02 0.03 0.01 0.00 0.03 0.01 0.00 24 1 0.02 0.03 0.05 -0.08 0.04 0.05 0.03 0.08 -0.07 25 1 -0.05 0.00 0.04 -0.05 0.04 0.06 0.14 0.21 0.09 26 6 -0.03 0.02 0.04 0.02 -0.04 0.00 0.06 -0.07 0.00 27 1 0.06 0.09 0.04 0.03 -0.04 -0.01 0.08 -0.14 -0.05 28 6 -0.02 0.04 0.00 0.04 -0.01 -0.03 0.10 -0.01 0.02 29 1 -0.01 0.04 0.00 0.11 -0.03 -0.08 0.26 -0.05 -0.08 30 1 0.25 0.16 0.05 -0.07 0.02 0.08 -0.07 -0.04 0.04 31 1 0.01 0.25 0.15 -0.03 0.01 0.02 0.02 -0.06 -0.05 32 1 0.09 -0.02 0.28 0.01 0.02 0.05 0.00 0.02 -0.02 33 1 -0.18 -0.08 0.20 -0.02 0.00 0.05 0.01 0.06 0.00 34 8 0.15 0.07 -0.05 -0.01 0.00 0.04 -0.06 -0.02 0.07 35 1 0.23 0.10 -0.08 0.03 -0.02 0.04 -0.02 -0.06 0.09 36 6 0.01 0.02 0.00 0.02 -0.06 -0.08 -0.11 0.08 0.09 37 8 0.03 -0.02 0.00 -0.05 0.11 -0.06 -0.06 -0.08 0.07 38 1 0.07 -0.01 0.02 -0.14 0.14 0.01 0.32 -0.07 -0.14 39 6 0.03 0.01 -0.01 0.03 0.04 0.11 0.20 0.03 -0.12 40 6 0.03 0.04 0.01 0.03 -0.15 -0.01 0.05 0.17 0.17 41 6 -0.03 -0.01 -0.01 0.23 0.09 0.10 -0.02 0.02 -0.05 42 6 0.04 0.01 -0.01 -0.14 -0.06 0.10 0.21 -0.04 -0.07 43 6 -0.02 -0.01 0.01 0.01 0.07 -0.14 -0.10 0.05 0.08 44 6 -0.01 -0.01 0.00 -0.15 -0.14 0.02 -0.04 -0.10 0.03 45 1 0.06 0.04 -0.04 -0.18 0.07 0.13 0.28 0.04 -0.22 46 8 -0.04 0.01 -0.03 0.35 0.06 0.15 -0.04 0.04 -0.04 47 8 0.01 -0.01 0.00 -0.07 0.15 -0.11 -0.02 -0.02 -0.05 48 8 0.00 -0.02 0.02 -0.23 -0.23 0.00 -0.08 -0.13 0.07 49 1 0.00 -0.05 0.03 -0.21 -0.14 -0.04 -0.08 -0.16 0.07 50 1 0.02 -0.02 0.01 -0.07 0.16 -0.07 0.01 -0.05 -0.09 51 1 -0.03 0.04 0.01 0.36 -0.05 0.03 -0.10 0.17 0.14 49 50 51 A A A Frequencies -- 555.8282 585.6331 586.8289 Red. masses -- 8.0435 4.7265 4.7113 Frc consts -- 1.4641 0.9551 0.9559 IR Inten -- 2.8376 3.4944 0.7675 Raman Activ -- 11.5357 0.4969 0.0401 Depolar (P) -- 0.1124 0.6822 0.6772 Depolar (U) -- 0.2021 0.8111 0.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.03 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.11 0.13 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.18 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.07 0.06 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.03 -0.04 0.14 0.00 -0.01 0.01 0.00 0.01 0.00 9 6 -0.13 -0.05 0.12 -0.07 0.05 0.02 0.01 -0.01 0.00 10 6 0.00 0.02 0.23 0.05 -0.05 0.02 0.00 0.00 0.00 11 6 -0.08 -0.03 -0.14 0.14 -0.34 0.00 -0.02 0.04 0.00 12 6 0.05 0.01 0.05 -0.15 0.37 0.00 0.02 -0.04 0.00 13 6 0.04 0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 14 8 0.04 0.01 0.08 0.00 0.01 0.00 0.00 0.01 0.00 15 8 0.14 -0.12 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 0.21 0.16 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.03 0.17 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.10 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 20 8 -0.06 -0.03 -0.23 -0.04 0.08 -0.01 0.00 -0.01 0.00 21 1 -0.06 -0.06 -0.21 0.01 -0.02 -0.03 0.00 0.00 0.00 22 8 0.06 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.03 -0.08 -0.09 0.17 -0.04 0.01 -0.02 0.00 24 1 -0.01 0.07 0.09 0.00 0.00 -0.01 0.01 0.01 0.00 25 1 -0.08 0.03 0.06 0.01 0.01 0.00 0.00 0.01 0.00 26 6 0.08 0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.16 0.10 -0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 28 6 0.01 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 0.15 0.07 0.01 0.00 0.00 0.00 -0.01 -0.01 30 1 -0.16 -0.15 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 -0.16 -0.14 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.00 32 1 -0.03 0.01 0.23 -0.27 0.46 0.01 0.03 -0.05 0.00 33 1 -0.07 0.04 0.24 0.25 -0.47 0.02 -0.02 0.04 0.00 34 8 0.01 0.01 0.04 0.05 -0.06 -0.01 -0.01 0.01 0.00 35 1 0.04 -0.02 0.05 -0.04 -0.21 0.07 0.00 0.02 -0.01 36 6 0.02 0.00 0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 37 8 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 38 1 -0.05 -0.03 0.01 -0.02 0.06 0.05 -0.22 0.31 0.42 39 6 -0.04 -0.03 0.01 0.00 0.03 0.00 -0.03 0.05 0.06 40 6 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 41 6 -0.02 -0.02 0.01 0.01 -0.01 -0.04 0.17 -0.19 -0.28 42 6 -0.04 0.00 -0.02 0.02 0.00 0.01 0.03 -0.03 -0.05 43 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 44 6 0.02 0.04 -0.02 -0.01 0.01 0.04 -0.17 0.20 0.30 45 1 -0.05 -0.02 0.01 0.04 -0.02 -0.01 0.24 -0.25 -0.38 46 8 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.04 0.05 0.07 47 8 0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 48 8 0.04 0.06 -0.01 0.00 -0.01 -0.01 0.03 -0.04 -0.06 49 1 0.04 0.05 0.00 0.01 0.00 -0.03 0.10 -0.13 -0.18 50 1 0.02 -0.01 0.02 -0.03 0.01 0.00 -0.06 0.07 0.09 51 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 591.9288 601.8616 616.7256 Red. masses -- 6.0627 6.1863 4.9668 Frc consts -- 1.2516 1.3203 1.1130 IR Inten -- 7.9810 0.3314 16.0296 Raman Activ -- 4.9371 3.2803 1.5265 Depolar (P) -- 0.1550 0.6733 0.2995 Depolar (U) -- 0.2684 0.8048 0.4610 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.10 0.03 0.03 0.02 0.03 0.02 2 6 0.02 -0.02 -0.02 -0.03 0.03 0.02 0.07 -0.04 -0.05 3 6 -0.01 -0.03 -0.03 0.11 0.04 0.09 0.02 0.02 -0.15 4 6 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.04 -0.05 -0.03 5 6 -0.02 0.03 0.03 0.02 -0.07 -0.10 -0.05 -0.07 0.13 6 6 -0.02 0.01 0.01 0.03 -0.02 -0.02 -0.09 0.02 0.05 7 6 0.00 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.00 -0.01 8 6 -0.03 0.05 0.00 0.15 -0.17 0.01 0.12 -0.08 0.05 9 6 0.02 -0.02 0.00 -0.11 0.04 0.02 0.16 0.14 -0.03 10 6 0.00 -0.02 -0.01 0.03 0.12 0.08 -0.14 -0.03 -0.12 11 6 0.00 0.03 0.01 -0.10 0.03 -0.06 0.14 0.05 -0.07 12 6 0.02 -0.04 -0.01 0.03 0.01 0.08 -0.17 -0.02 -0.05 13 6 -0.01 0.02 0.00 0.02 -0.08 0.03 0.03 -0.04 -0.08 14 8 -0.02 0.06 0.01 0.04 0.01 0.06 -0.01 -0.02 0.00 15 8 -0.03 -0.04 -0.02 0.17 0.13 0.05 0.04 0.02 0.01 16 8 0.02 0.06 0.04 -0.05 -0.18 -0.13 0.04 0.03 -0.02 17 1 0.03 0.03 0.00 -0.06 -0.14 -0.02 0.05 -0.03 -0.18 18 8 0.03 -0.02 -0.03 -0.13 0.07 0.13 -0.04 -0.03 0.00 19 1 0.04 -0.03 -0.06 -0.13 0.06 0.18 -0.02 -0.04 -0.14 20 8 0.01 0.00 0.02 -0.01 -0.03 -0.13 -0.07 -0.03 -0.06 21 1 -0.01 0.04 0.03 0.05 -0.14 -0.19 -0.05 -0.11 0.16 22 8 0.00 0.00 0.01 -0.01 0.02 -0.05 -0.05 -0.01 0.08 23 1 0.03 -0.04 0.01 -0.09 0.03 -0.10 0.09 0.07 0.20 24 1 0.00 0.01 -0.05 0.06 -0.03 0.15 0.12 0.01 0.08 25 1 0.03 0.07 0.02 -0.08 -0.23 -0.09 -0.01 -0.11 -0.04 26 6 -0.03 0.01 0.00 0.13 0.04 -0.04 0.10 0.06 0.10 27 1 -0.03 -0.02 -0.01 0.18 0.16 0.01 0.20 0.19 0.12 28 6 0.00 0.01 0.03 -0.03 0.03 -0.07 -0.01 0.08 0.00 29 1 0.03 0.01 0.02 -0.13 0.03 -0.02 -0.05 0.04 0.00 30 1 0.05 -0.02 -0.03 -0.10 0.05 0.02 0.22 -0.12 0.03 31 1 -0.03 0.02 0.01 0.07 -0.11 0.03 -0.20 0.23 -0.08 32 1 0.06 -0.09 0.00 -0.17 0.13 0.00 0.18 0.28 0.04 33 1 0.00 -0.04 -0.01 -0.04 0.34 0.08 -0.24 -0.04 -0.09 34 8 0.01 0.02 -0.01 -0.06 -0.04 0.04 -0.07 -0.05 0.15 35 1 0.03 0.03 -0.02 -0.15 -0.07 0.07 0.13 -0.01 0.11 36 6 -0.07 -0.16 -0.10 0.00 -0.06 0.02 0.01 0.00 -0.01 37 8 0.01 0.01 0.09 -0.05 0.01 0.02 0.01 0.00 0.00 38 1 -0.02 0.35 0.01 -0.03 0.09 0.02 0.00 0.00 0.03 39 6 0.04 0.29 -0.04 0.00 0.06 0.00 0.00 0.00 0.01 40 6 0.14 -0.11 -0.16 0.04 -0.06 -0.04 0.01 -0.01 -0.02 41 6 -0.07 0.17 -0.07 -0.03 0.03 -0.02 0.00 0.00 0.01 42 6 0.18 0.00 0.24 0.03 0.00 0.06 -0.01 0.01 0.00 43 6 0.09 -0.02 -0.05 0.03 -0.01 -0.02 0.00 -0.01 -0.01 44 6 0.10 -0.09 0.13 0.03 0.00 0.03 -0.01 0.01 0.00 45 1 0.09 0.04 0.39 0.01 0.00 0.10 -0.01 0.03 0.00 46 8 -0.10 -0.06 -0.05 -0.05 -0.02 -0.03 0.00 0.00 0.00 47 8 -0.11 -0.06 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 48 8 -0.06 -0.05 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 49 1 -0.03 0.17 -0.10 0.02 0.07 -0.03 0.00 -0.01 0.01 50 1 -0.25 0.05 -0.12 -0.06 0.02 -0.02 0.01 0.00 0.01 51 1 -0.19 -0.20 -0.19 -0.06 -0.05 -0.07 0.02 0.00 -0.01 55 56 57 A A A Frequencies -- 621.0649 636.2100 648.4370 Red. masses -- 3.3221 3.2690 4.7920 Frc consts -- 0.7550 0.7796 1.1871 IR Inten -- 15.8598 13.4187 12.4064 Raman Activ -- 0.2717 0.0165 3.3337 Depolar (P) -- 0.4964 0.7368 0.2752 Depolar (U) -- 0.6634 0.8485 0.4316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.13 -0.25 0.29 0.04 0.04 0.05 2 6 -0.04 0.00 0.06 -0.04 0.07 -0.08 0.10 -0.05 -0.09 3 6 -0.13 0.21 -0.16 -0.01 0.01 -0.01 0.06 -0.01 -0.14 4 6 0.02 0.04 0.00 0.01 -0.02 0.03 -0.05 -0.06 -0.07 5 6 0.16 -0.17 0.17 -0.03 0.07 -0.09 -0.11 -0.06 0.10 6 6 0.05 0.00 -0.05 -0.02 0.04 -0.05 -0.11 0.04 0.08 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 8 6 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.01 0.12 -0.05 9 6 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.08 -0.07 -0.02 10 6 0.02 0.01 0.02 0.00 0.01 0.00 0.14 0.03 0.05 11 6 -0.03 0.00 0.01 0.00 0.01 0.00 -0.10 -0.07 0.00 12 6 0.03 0.01 0.01 0.00 0.00 0.00 0.09 0.01 0.10 13 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.04 0.02 0.07 14 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.07 -0.02 -0.04 15 8 0.02 -0.07 0.03 0.01 -0.01 0.02 0.03 0.12 0.12 16 8 -0.04 0.01 -0.03 0.02 -0.03 0.04 0.05 0.01 -0.02 17 1 -0.14 0.21 -0.09 -0.02 0.04 -0.04 0.08 -0.11 -0.22 18 8 0.02 0.02 0.02 -0.02 0.04 -0.04 -0.06 -0.04 -0.01 19 1 -0.09 0.20 -0.08 -0.06 0.10 -0.12 0.01 -0.09 -0.17 20 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.07 21 1 0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 0.06 -0.21 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 23 1 -0.02 0.00 -0.03 0.00 0.01 0.00 -0.11 -0.06 -0.16 24 1 -0.04 -0.01 0.07 0.01 0.00 -0.07 0.02 -0.05 -0.17 25 1 -0.02 -0.07 -0.02 -0.04 0.05 0.02 0.13 0.08 -0.02 26 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.03 0.05 0.11 27 1 -0.06 0.00 0.01 0.00 0.03 0.01 -0.04 -0.06 0.09 28 6 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.03 0.12 29 1 -0.03 -0.01 -0.02 -0.01 0.01 0.00 0.04 -0.09 0.06 30 1 0.02 -0.22 0.35 -0.21 0.38 -0.46 0.28 -0.09 -0.07 31 1 -0.14 0.36 -0.57 -0.19 0.36 -0.44 -0.24 0.26 0.00 32 1 -0.04 -0.03 -0.01 -0.01 0.02 0.00 -0.13 -0.18 -0.11 33 1 0.03 0.03 0.01 -0.01 0.03 0.00 0.26 0.04 0.02 34 8 0.02 0.01 -0.03 0.00 0.00 0.00 -0.05 -0.01 -0.03 35 1 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.19 -0.08 0.03 36 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.05 -0.07 37 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.01 38 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 40 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.06 0.00 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 42 6 0.00 0.00 0.01 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 0.00 0.01 0.02 44 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 45 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.02 -0.03 -0.03 46 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.03 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 48 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 49 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 58 59 60 A A A Frequencies -- 659.4733 668.9469 696.0116 Red. masses -- 5.0425 4.9283 7.7355 Frc consts -- 1.2921 1.2994 2.2079 IR Inten -- 8.9016 32.8511 4.9451 Raman Activ -- 3.3925 0.8054 0.4588 Depolar (P) -- 0.2707 0.3435 0.1329 Depolar (U) -- 0.4261 0.5114 0.2346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.01 0.00 0.01 0.01 0.01 0.00 2 6 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 3 6 0.09 0.08 0.04 0.03 0.02 -0.02 -0.01 0.01 -0.01 4 6 0.00 0.04 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 5 6 -0.01 -0.04 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 6 6 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.01 7 6 -0.05 -0.06 -0.06 -0.01 -0.01 0.01 0.01 0.00 0.00 8 6 -0.15 0.31 0.06 -0.05 0.13 0.01 0.00 0.02 -0.01 9 6 0.08 -0.03 0.05 0.01 -0.02 0.01 0.00 -0.02 -0.01 10 6 -0.03 -0.08 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 11 6 0.11 -0.09 -0.03 0.02 -0.05 -0.01 -0.02 0.03 0.00 12 6 -0.01 -0.11 -0.03 0.02 -0.04 0.01 -0.01 0.03 0.01 13 6 -0.05 0.13 -0.05 -0.03 0.05 0.00 0.01 -0.04 0.01 14 8 0.09 0.00 0.03 -0.07 0.10 -0.07 0.01 0.03 -0.03 15 8 0.14 0.06 -0.01 0.04 0.02 0.00 -0.02 0.01 0.02 16 8 -0.02 -0.07 -0.05 0.00 -0.02 -0.01 0.01 0.00 0.00 17 1 -0.03 -0.05 -0.04 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 18 8 -0.05 0.02 0.03 -0.03 0.01 0.02 0.01 -0.01 -0.01 19 1 -0.06 0.04 0.04 -0.03 0.00 0.01 0.02 -0.01 -0.02 20 8 -0.04 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 21 1 -0.11 0.14 0.08 -0.04 0.06 -0.01 0.01 -0.02 -0.02 22 8 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 23 1 0.07 -0.07 0.07 0.00 -0.04 -0.01 -0.02 0.01 -0.01 24 1 -0.12 -0.06 0.04 -0.04 -0.01 -0.04 0.01 -0.01 -0.03 25 1 -0.12 -0.14 -0.07 0.00 0.03 0.01 0.01 0.01 0.00 26 6 0.08 0.00 -0.04 0.04 -0.03 0.02 0.00 -0.01 0.02 27 1 0.04 -0.10 -0.08 0.03 -0.10 -0.02 -0.01 -0.01 0.03 28 6 0.04 -0.09 -0.07 0.02 -0.03 -0.01 0.03 0.00 -0.03 29 1 -0.03 -0.15 -0.07 0.11 -0.10 -0.09 0.07 -0.02 -0.05 30 1 -0.12 0.05 0.01 0.02 -0.03 0.00 0.02 -0.01 0.01 31 1 -0.08 0.02 -0.07 0.00 -0.01 -0.01 -0.03 0.02 0.04 32 1 0.26 -0.21 0.12 0.06 -0.11 0.01 0.00 -0.05 -0.02 33 1 0.06 -0.47 0.03 0.09 -0.17 0.01 0.04 -0.03 0.00 34 8 -0.03 0.02 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 35 1 0.14 0.03 0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 36 6 0.03 0.00 0.04 -0.09 -0.11 0.02 -0.01 -0.08 0.00 37 8 -0.06 0.03 -0.03 -0.08 -0.05 0.12 -0.05 0.00 0.03 38 1 -0.05 0.00 -0.15 0.16 -0.04 0.43 -0.08 0.16 0.38 39 6 -0.02 0.01 -0.04 0.09 -0.07 0.13 -0.03 0.05 0.15 40 6 -0.07 0.02 0.09 0.21 -0.09 -0.13 0.11 -0.10 -0.09 41 6 0.02 0.02 -0.06 -0.09 -0.07 0.15 0.15 -0.23 -0.26 42 6 0.01 -0.06 0.03 -0.02 0.14 -0.06 -0.07 0.11 0.12 43 6 0.01 0.05 0.04 -0.04 -0.12 -0.11 -0.23 0.22 0.32 44 6 0.05 -0.03 0.01 -0.12 0.10 -0.03 0.14 -0.16 -0.29 45 1 0.04 -0.17 0.00 -0.08 0.42 0.01 -0.11 0.21 0.18 46 8 -0.03 -0.01 0.01 -0.01 0.04 -0.06 -0.04 0.04 0.01 47 8 -0.02 -0.01 -0.02 0.04 0.06 0.01 0.03 0.00 -0.06 48 8 -0.01 0.02 -0.01 0.08 0.02 0.00 0.01 0.05 0.03 49 1 0.01 0.10 -0.06 0.02 -0.18 0.13 -0.03 0.05 0.10 50 1 -0.05 0.01 -0.07 0.14 0.00 0.17 0.13 -0.10 -0.13 51 1 -0.10 -0.01 0.02 0.24 0.06 -0.09 -0.05 0.16 0.16 61 62 63 A A A Frequencies -- 699.3525 706.9712 715.8578 Red. masses -- 6.8726 6.8427 4.4626 Frc consts -- 1.9804 2.0150 1.3474 IR Inten -- 10.8670 40.1952 1.2883 Raman Activ -- 0.3501 6.3135 0.2786 Depolar (P) -- 0.1559 0.0823 0.5641 Depolar (U) -- 0.2698 0.1521 0.7213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.02 -0.02 0.01 0.00 0.00 2 6 -0.01 -0.02 -0.01 -0.01 0.06 0.07 -0.04 0.07 -0.05 3 6 -0.01 -0.02 -0.01 -0.10 0.00 0.01 0.08 -0.22 0.25 4 6 0.01 0.00 0.00 -0.05 -0.04 0.01 -0.10 0.18 -0.21 5 6 0.04 0.01 -0.01 -0.13 0.01 0.03 0.08 -0.17 0.21 6 6 0.05 0.01 -0.02 -0.11 0.01 0.07 -0.03 0.04 -0.04 7 6 -0.02 0.02 0.03 0.10 -0.01 -0.05 0.01 0.08 -0.02 8 6 0.08 -0.16 -0.01 0.08 -0.08 -0.03 0.00 0.00 0.00 9 6 -0.07 0.13 0.00 -0.04 0.03 -0.04 0.00 0.00 -0.01 10 6 -0.07 0.14 -0.01 0.03 0.07 -0.02 0.01 0.00 0.00 11 6 0.16 -0.32 0.01 0.00 -0.08 0.01 0.00 0.00 0.00 12 6 0.13 -0.29 0.00 0.06 -0.06 0.04 0.00 0.00 0.00 13 6 -0.18 0.37 0.00 -0.05 0.08 0.03 0.00 0.00 0.00 14 8 -0.05 -0.01 0.02 0.18 0.00 -0.07 -0.01 0.00 -0.01 15 8 0.00 -0.03 -0.02 -0.14 0.05 0.08 -0.05 0.01 -0.05 16 8 -0.01 0.01 0.01 0.03 0.03 0.01 -0.01 0.03 -0.02 17 1 -0.02 0.05 0.05 0.09 -0.11 -0.12 -0.02 0.05 -0.06 18 8 -0.01 0.01 0.01 0.10 -0.05 -0.09 0.03 -0.02 0.00 19 1 -0.02 0.02 0.03 0.12 -0.07 -0.12 0.03 -0.02 0.00 20 8 -0.02 0.04 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 21 1 -0.07 0.16 0.01 0.00 0.03 -0.08 0.00 0.00 -0.01 22 8 0.03 -0.05 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 23 1 0.05 -0.15 0.00 -0.04 -0.06 -0.06 0.00 0.00 -0.01 24 1 0.00 0.02 0.02 0.14 -0.01 -0.04 -0.03 0.08 0.35 25 1 0.00 0.02 0.03 0.04 -0.06 -0.06 0.22 -0.26 -0.14 26 6 -0.01 0.00 -0.01 0.01 -0.01 0.11 0.02 -0.03 0.00 27 1 0.04 0.04 -0.01 -0.03 0.06 0.16 0.05 -0.08 -0.03 28 6 -0.06 0.02 0.05 0.18 0.00 -0.17 0.03 0.02 0.02 29 1 -0.07 0.05 0.07 0.22 -0.06 -0.22 0.02 -0.03 -0.01 30 1 0.01 -0.01 -0.02 0.00 0.05 0.08 -0.15 0.26 -0.28 31 1 0.07 -0.04 -0.04 -0.18 0.12 0.20 -0.17 0.30 -0.33 32 1 -0.21 0.38 -0.02 -0.16 0.11 -0.11 -0.01 -0.01 -0.02 33 1 -0.18 0.36 -0.01 0.05 0.20 -0.04 0.02 0.00 -0.01 34 8 -0.02 0.03 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 35 1 0.05 0.11 -0.06 -0.08 -0.01 0.00 -0.01 -0.01 0.00 36 6 -0.01 0.04 -0.04 0.06 -0.13 0.12 -0.01 -0.01 -0.01 37 8 0.07 -0.02 0.00 -0.21 0.06 -0.01 0.00 0.00 0.01 38 1 -0.03 0.05 0.03 0.05 -0.12 -0.05 0.01 0.00 0.02 39 6 -0.02 0.03 0.00 0.02 -0.07 0.03 0.00 0.00 0.00 40 6 0.00 0.01 -0.06 0.00 -0.07 0.17 0.01 0.00 0.00 41 6 0.03 -0.01 -0.03 -0.05 -0.01 0.03 0.00 -0.01 0.00 42 6 -0.02 0.03 0.00 0.04 -0.09 0.04 0.00 0.01 0.00 43 6 -0.02 0.02 0.04 0.02 0.00 -0.06 -0.01 0.00 0.00 44 6 0.01 -0.02 -0.04 0.03 0.03 0.05 0.00 0.00 -0.01 45 1 -0.03 0.04 0.02 0.07 -0.15 0.00 0.00 0.01 -0.01 46 8 0.02 0.00 0.02 -0.09 0.00 -0.06 0.00 0.00 0.00 47 8 0.01 -0.02 0.01 -0.04 0.07 -0.07 0.00 0.00 0.00 48 8 -0.02 -0.02 0.01 0.04 0.09 -0.04 0.00 0.00 0.00 49 1 -0.02 -0.03 0.03 0.07 0.14 -0.09 0.00 -0.01 0.01 50 1 0.01 -0.03 0.00 -0.04 0.08 -0.05 0.01 0.00 0.00 51 1 0.00 0.00 0.03 -0.02 0.03 -0.05 0.01 0.01 0.00 64 65 66 A A A Frequencies -- 736.2443 740.9452 775.9949 Red. masses -- 4.2346 1.9891 4.2485 Frc consts -- 1.3524 0.6434 1.5073 IR Inten -- 31.1647 38.4364 68.7109 Raman Activ -- 23.6409 2.4216 6.5929 Depolar (P) -- 0.1253 0.2743 0.0666 Depolar (U) -- 0.2227 0.4305 0.1248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.04 -0.07 0.09 0.01 0.00 -0.01 2 6 -0.05 0.01 0.04 0.01 0.01 -0.02 -0.03 0.07 0.07 3 6 -0.11 -0.04 0.00 0.01 0.03 -0.03 -0.03 0.04 0.04 4 6 0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 5 6 0.09 0.01 -0.01 0.03 -0.08 0.10 -0.05 0.00 0.02 6 6 0.09 0.07 -0.10 -0.09 0.12 -0.14 -0.08 -0.01 0.02 7 6 -0.09 0.00 0.00 0.02 0.00 0.00 0.10 -0.05 -0.08 8 6 0.12 0.16 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 9 6 0.10 0.04 -0.03 -0.02 -0.01 0.01 0.02 0.01 0.00 10 6 0.15 0.07 0.02 -0.03 -0.01 -0.01 0.02 -0.01 0.01 11 6 0.03 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 0.05 0.01 0.08 -0.01 0.00 -0.02 0.00 0.01 0.01 13 6 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.02 0.00 0.00 -0.01 0.02 -0.05 0.00 15 8 -0.12 -0.09 -0.04 0.03 0.01 0.02 -0.01 0.01 0.01 16 8 0.00 0.04 0.03 -0.01 0.01 -0.03 0.01 0.00 0.00 17 1 -0.01 0.09 0.13 0.02 -0.05 0.01 0.03 -0.06 -0.06 18 8 0.03 0.02 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.03 19 1 0.01 0.03 0.05 0.01 -0.03 0.01 0.03 0.00 -0.02 20 8 -0.04 -0.01 -0.11 0.01 0.00 0.02 0.00 0.00 0.00 21 1 -0.05 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 22 8 -0.13 -0.07 -0.05 0.03 0.01 0.01 -0.02 -0.01 -0.01 23 1 -0.15 -0.07 -0.06 0.03 0.01 0.01 -0.01 -0.01 0.00 24 1 -0.02 0.01 0.20 0.00 0.00 -0.03 0.12 -0.05 -0.09 25 1 -0.22 -0.21 -0.04 0.04 0.03 0.00 0.11 -0.05 -0.09 26 6 0.13 0.01 0.11 -0.02 0.00 -0.01 0.00 -0.01 -0.01 27 1 0.22 0.06 0.09 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 28 6 -0.05 0.01 -0.02 0.01 0.00 0.00 0.08 -0.01 -0.07 29 1 -0.15 -0.15 -0.06 0.03 0.02 0.01 0.09 0.00 -0.07 30 1 -0.05 0.03 0.00 0.03 -0.04 0.04 -0.13 0.06 0.11 31 1 0.30 -0.32 0.23 0.28 -0.56 0.70 -0.10 0.03 0.09 32 1 0.13 -0.08 -0.06 -0.03 0.01 0.01 0.02 0.03 0.01 33 1 0.30 -0.03 0.00 -0.06 0.01 0.00 -0.02 0.10 0.01 34 8 -0.09 -0.03 0.04 0.02 0.01 -0.01 0.00 0.00 0.00 35 1 -0.19 -0.11 0.10 0.04 0.02 -0.02 -0.01 -0.01 0.01 36 6 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.20 0.20 37 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.01 38 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.24 0.35 0.07 39 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.10 40 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.05 -0.15 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.10 -0.03 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.11 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.01 45 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.36 0.36 0.32 46 8 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 47 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.05 -0.12 0.11 48 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.11 0.07 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.06 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.09 -0.03 67 68 69 A A A Frequencies -- 779.4712 798.5431 821.2935 Red. masses -- 3.8747 3.2289 2.2016 Frc consts -- 1.3871 1.2131 0.8749 IR Inten -- 26.7640 23.8782 5.1753 Raman Activ -- 10.7458 4.3915 3.7428 Depolar (P) -- 0.1050 0.1368 0.2231 Depolar (U) -- 0.1901 0.2406 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 2 6 0.02 -0.04 -0.04 -0.02 0.05 0.03 0.04 -0.07 -0.11 3 6 0.02 -0.02 -0.02 0.01 0.03 0.04 0.04 -0.04 -0.04 4 6 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.02 0.03 0.01 5 6 0.02 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 6 6 0.03 0.01 -0.01 -0.05 -0.01 0.01 0.05 0.02 -0.01 7 6 -0.04 0.03 0.05 0.06 -0.08 -0.04 -0.09 0.06 0.10 8 6 -0.01 0.01 0.00 -0.03 -0.03 0.00 -0.04 0.03 -0.01 9 6 -0.01 -0.01 0.00 0.14 0.06 -0.03 0.02 -0.01 -0.02 10 6 0.00 -0.01 -0.01 0.09 -0.04 0.15 0.06 -0.12 0.01 11 6 -0.01 -0.01 0.00 0.10 0.04 -0.04 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.03 0.04 0.05 -0.01 0.04 0.01 13 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.02 0.00 14 8 -0.06 -0.02 -0.05 -0.03 0.01 0.00 0.05 0.01 -0.02 15 8 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 17 1 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.02 0.03 0.02 18 8 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.04 0.01 0.02 19 1 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.02 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.02 -0.02 0.14 0.00 0.00 0.00 22 8 0.01 0.01 0.00 -0.16 -0.08 -0.04 -0.01 -0.01 0.00 23 1 0.01 0.00 0.00 -0.10 -0.04 0.02 -0.01 0.00 0.00 24 1 -0.07 0.03 0.04 -0.04 -0.09 -0.28 -0.21 0.05 0.11 25 1 -0.05 0.03 0.05 0.21 0.19 0.01 -0.18 0.04 0.11 26 6 0.00 -0.02 0.02 -0.12 0.02 -0.11 -0.02 0.00 0.03 27 1 0.01 -0.04 0.00 -0.18 -0.03 -0.12 -0.05 -0.05 0.02 28 6 -0.02 0.00 0.01 0.01 -0.04 0.05 0.04 -0.03 -0.04 29 1 0.03 -0.03 -0.03 0.09 0.12 0.10 0.07 -0.06 -0.08 30 1 0.08 -0.04 -0.06 -0.08 0.01 0.11 0.22 -0.16 -0.02 31 1 0.04 -0.01 -0.04 -0.07 0.02 0.02 0.06 0.00 -0.05 32 1 -0.02 -0.02 -0.01 0.20 0.29 0.11 -0.06 0.16 -0.01 33 1 -0.02 0.04 -0.01 -0.09 0.56 0.12 -0.33 0.73 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 35 1 0.01 0.00 -0.01 -0.12 -0.02 0.03 -0.04 0.00 0.00 36 6 0.05 0.25 0.15 -0.03 -0.01 -0.05 0.04 -0.02 0.05 37 8 0.03 -0.05 -0.07 0.02 0.01 0.01 -0.04 0.01 0.00 38 1 -0.14 0.04 0.39 0.03 -0.07 0.07 -0.01 0.05 -0.10 39 6 -0.04 -0.13 0.05 -0.01 -0.05 0.03 0.02 0.05 -0.01 40 6 0.04 -0.09 -0.06 -0.01 0.02 0.01 0.01 -0.03 0.03 41 6 -0.03 -0.04 0.03 -0.01 -0.03 0.01 0.01 0.03 -0.02 42 6 0.11 -0.12 0.06 0.05 -0.01 0.02 -0.05 -0.01 -0.03 43 6 0.01 0.04 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 44 6 0.07 -0.02 0.10 0.01 0.00 0.01 -0.02 0.01 -0.01 45 1 -0.22 0.06 0.64 0.02 -0.01 0.07 -0.04 0.04 -0.05 46 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 47 8 -0.06 0.12 -0.12 -0.02 0.04 -0.04 0.02 -0.04 0.04 48 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 49 1 0.03 0.20 -0.09 0.01 0.03 -0.02 0.00 -0.02 0.01 50 1 -0.06 0.13 -0.12 0.00 0.03 -0.02 0.00 -0.03 0.02 51 1 0.03 0.01 -0.03 0.04 0.02 0.01 -0.04 -0.01 -0.01 70 71 72 A A A Frequencies -- 828.5687 833.2549 836.4090 Red. masses -- 1.9245 1.5445 1.8539 Frc consts -- 0.7785 0.6318 0.7641 IR Inten -- 35.3002 16.3596 24.4252 Raman Activ -- 3.8216 1.2173 0.8888 Depolar (P) -- 0.1104 0.4773 0.2048 Depolar (U) -- 0.1989 0.6462 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.04 0.04 -0.01 0.02 -0.02 2 6 0.00 0.00 0.11 -0.06 0.10 -0.08 0.04 -0.07 0.02 3 6 -0.04 0.04 -0.01 0.01 -0.03 0.05 0.01 0.02 -0.04 4 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.01 -0.02 0.02 -0.02 0.00 -0.01 0.01 6 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 7 6 0.03 -0.03 -0.07 0.02 0.00 -0.03 0.00 0.03 0.04 8 6 0.01 0.07 0.01 0.00 0.02 0.00 -0.03 -0.04 -0.01 9 6 -0.04 -0.03 0.03 -0.01 0.00 0.01 0.03 0.02 -0.03 10 6 0.03 -0.11 -0.07 0.00 -0.02 -0.02 -0.01 0.04 0.05 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 12 6 -0.03 0.02 -0.02 -0.01 0.00 -0.01 0.02 -0.01 0.02 13 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 -0.04 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 15 8 0.01 -0.03 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 16 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 17 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 18 8 0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 19 1 0.01 0.00 0.03 -0.01 0.03 -0.03 0.01 -0.03 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.03 22 8 0.06 0.02 0.02 0.01 0.01 0.00 -0.04 -0.02 -0.01 23 1 0.03 0.03 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 24 1 0.12 -0.02 0.03 0.10 0.00 0.02 0.00 0.04 0.03 25 1 0.03 -0.12 -0.09 0.01 -0.04 -0.03 -0.01 0.05 0.04 26 6 0.06 0.01 0.03 0.02 -0.01 0.00 -0.04 -0.03 -0.01 27 1 0.09 -0.01 0.01 0.04 -0.02 -0.01 -0.07 -0.04 0.00 28 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 29 1 -0.07 -0.07 0.00 -0.03 -0.03 -0.01 0.04 -0.02 -0.04 30 1 -0.26 0.33 -0.27 0.23 -0.48 0.63 -0.07 0.22 -0.34 31 1 -0.01 -0.03 0.03 -0.03 0.03 -0.02 0.00 -0.01 0.02 32 1 -0.15 0.04 -0.03 -0.02 -0.03 -0.01 0.10 -0.02 0.02 33 1 -0.36 0.58 -0.06 -0.06 0.08 -0.01 0.16 -0.20 0.04 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 35 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 36 6 -0.03 0.03 -0.02 -0.01 0.05 0.02 0.02 0.08 0.09 37 8 0.02 -0.01 0.01 0.01 -0.02 0.00 -0.02 -0.03 -0.01 38 1 0.01 -0.04 0.05 -0.01 -0.01 0.03 -0.03 0.03 -0.01 39 6 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.02 40 6 0.00 0.01 -0.04 0.02 -0.01 -0.04 0.04 -0.05 -0.05 41 6 -0.01 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.03 0.02 42 6 0.01 0.03 0.05 -0.02 0.04 0.07 -0.08 0.05 0.10 43 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 44 6 0.02 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.02 45 1 0.17 -0.18 -0.21 0.23 -0.25 -0.34 0.35 -0.41 -0.60 46 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 8 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 48 8 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 49 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 50 1 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 51 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 73 74 75 A A A Frequencies -- 870.9668 880.7361 891.3171 Red. masses -- 1.4238 1.4400 2.1549 Frc consts -- 0.6364 0.6581 1.0087 IR Inten -- 11.8220 8.6308 0.9594 Raman Activ -- 1.7914 1.3800 1.9826 Depolar (P) -- 0.2153 0.6687 0.3604 Depolar (U) -- 0.3544 0.8015 0.5298 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 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.03 -0.02 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.03 0.06 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 7 6 -0.02 -0.04 0.01 -0.01 0.01 0.00 0.05 0.15 -0.05 8 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.10 -0.01 -0.03 9 6 0.06 -0.14 0.03 -0.01 0.02 0.00 0.05 -0.04 -0.07 10 6 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.02 0.00 0.07 11 6 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 12 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 8 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.03 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 20 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 21 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.01 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 23 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 24 1 -0.11 -0.04 -0.10 -0.02 0.00 0.01 0.36 0.17 0.48 25 1 0.00 0.08 0.03 -0.02 0.00 0.00 -0.06 -0.39 -0.17 26 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.13 0.05 27 1 0.00 0.04 0.00 0.00 0.01 0.00 -0.02 -0.23 0.00 28 6 0.01 -0.03 0.01 0.01 0.00 0.00 -0.02 0.06 -0.03 29 1 0.06 0.01 0.01 -0.01 0.01 0.01 -0.23 -0.17 -0.06 30 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.04 -0.02 0.00 31 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 0.05 32 1 -0.45 0.82 -0.01 0.05 -0.10 0.00 -0.12 0.37 -0.05 33 1 0.06 -0.16 -0.01 -0.01 0.02 0.00 0.05 0.00 0.05 34 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.01 -0.02 35 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 36 6 0.00 0.01 0.01 -0.01 -0.05 -0.04 -0.01 -0.02 -0.03 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 38 1 -0.05 0.06 0.09 -0.37 0.50 0.74 -0.01 -0.01 0.03 39 6 0.01 -0.01 -0.02 0.06 -0.08 -0.12 -0.02 -0.01 0.00 40 6 0.00 0.00 0.00 -0.04 0.04 0.03 -0.02 0.03 -0.01 41 6 0.00 0.01 0.01 -0.02 0.03 0.04 0.00 -0.01 0.00 42 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 0.01 -0.01 43 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 45 1 0.03 -0.03 -0.05 0.02 -0.03 -0.03 -0.04 0.06 0.11 46 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 50 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 76 77 78 A A A Frequencies -- 932.4943 990.7999 1005.3675 Red. masses -- 7.2657 4.5521 3.9287 Frc consts -- 3.7224 2.6329 2.3397 IR Inten -- 14.3564 8.2829 46.4504 Raman Activ -- 8.9329 2.0047 5.3557 Depolar (P) -- 0.2199 0.6037 0.0181 Depolar (U) -- 0.3606 0.7529 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.04 -0.03 -0.04 0.04 0.00 -0.01 2 6 -0.01 0.07 0.06 0.14 0.16 0.06 0.11 0.05 -0.01 3 6 0.01 0.02 0.01 0.08 0.01 0.00 0.06 0.04 -0.01 4 6 0.02 -0.05 -0.02 0.00 0.04 0.00 0.08 0.06 0.05 5 6 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.02 0.02 0.00 6 6 -0.02 -0.03 -0.02 -0.10 -0.18 -0.11 -0.13 -0.10 -0.03 7 6 0.04 -0.02 -0.06 -0.02 -0.08 0.01 0.06 0.08 0.00 8 6 -0.01 0.03 0.00 -0.04 -0.03 0.01 0.09 0.02 0.02 9 6 0.01 -0.01 -0.01 0.04 0.02 -0.14 -0.03 -0.01 0.24 10 6 0.00 -0.01 0.01 -0.06 -0.02 0.04 0.11 0.06 -0.19 11 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.03 0.02 0.01 12 6 0.00 0.00 0.01 -0.02 -0.01 0.06 0.05 0.02 -0.03 13 6 0.00 0.00 0.01 -0.02 -0.01 0.10 0.00 0.00 -0.04 14 8 -0.16 0.06 -0.12 0.01 -0.02 0.01 0.00 0.00 0.01 15 8 0.05 -0.02 -0.05 0.02 -0.06 -0.15 -0.06 -0.04 -0.03 16 8 0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 -0.03 -0.02 17 1 0.01 0.01 0.02 -0.04 0.10 0.10 -0.05 0.06 0.07 18 8 0.00 0.00 0.00 -0.08 0.03 0.07 -0.05 0.01 0.03 19 1 -0.02 0.03 0.04 -0.08 0.02 0.06 0.00 -0.04 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.04 21 1 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.03 -0.02 0.12 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.14 -0.06 -0.12 0.05 0.03 0.04 24 1 0.29 0.00 -0.01 -0.14 -0.09 -0.19 -0.02 0.08 0.19 25 1 0.22 -0.05 -0.09 -0.05 0.13 0.07 0.07 -0.07 -0.03 26 6 0.01 -0.05 0.03 -0.07 0.09 0.25 -0.18 -0.04 -0.01 27 1 0.07 -0.12 -0.04 0.06 0.27 0.28 -0.37 -0.13 0.02 28 6 -0.17 0.07 0.16 0.03 0.02 -0.02 -0.03 -0.07 -0.03 29 1 -0.18 -0.01 0.13 0.10 0.01 -0.05 -0.07 -0.11 -0.03 30 1 -0.10 0.05 0.11 0.25 0.17 0.04 0.31 0.07 -0.07 31 1 -0.01 -0.05 -0.03 -0.02 -0.33 -0.27 -0.11 -0.15 -0.07 32 1 -0.03 0.06 -0.01 -0.02 -0.03 -0.23 0.12 0.03 0.41 33 1 -0.05 0.05 0.01 -0.07 -0.08 0.04 0.26 0.13 -0.24 34 8 0.00 0.00 0.00 0.06 0.03 -0.06 -0.07 -0.03 0.05 35 1 0.00 -0.01 0.00 -0.04 -0.01 -0.04 -0.08 -0.06 0.07 36 6 0.13 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 37 8 0.07 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.13 0.26 0.10 -0.04 0.00 -0.01 0.01 0.00 0.01 39 6 0.27 0.12 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 40 6 0.09 -0.21 0.25 0.00 0.01 -0.01 0.00 0.00 0.00 41 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.26 -0.22 -0.02 0.02 0.02 0.00 0.00 -0.01 0.00 43 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.28 -0.12 -0.02 0.02 0.02 -0.02 -0.01 -0.01 0.01 46 8 -0.10 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.02 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.05 0.11 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 49 1 0.06 0.12 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 50 1 -0.01 -0.04 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 -0.03 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1026.5102 1034.6123 1042.9179 Red. masses -- 4.6159 4.3000 4.3619 Frc consts -- 2.8657 2.7119 2.7953 IR Inten -- 30.1245 85.1245 317.7384 Raman Activ -- 4.3594 9.1399 1.3333 Depolar (P) -- 0.7069 0.1749 0.5760 Depolar (U) -- 0.8283 0.2978 0.7310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.03 0.00 0.01 0.00 0.01 0.00 2 6 -0.07 -0.12 -0.07 -0.05 -0.06 -0.03 0.01 -0.01 -0.01 3 6 0.05 0.05 0.03 0.03 0.03 0.02 0.01 0.01 0.00 4 6 0.09 0.10 0.04 0.01 0.02 0.00 0.05 0.04 0.02 5 6 0.02 0.08 0.05 0.00 0.02 0.02 0.02 0.03 0.02 6 6 -0.03 0.12 0.11 0.02 0.08 0.06 -0.04 0.00 0.02 7 6 0.03 -0.01 0.00 0.04 -0.02 0.02 0.00 -0.01 -0.01 8 6 0.01 -0.01 0.02 0.01 0.02 0.02 0.00 -0.01 -0.01 9 6 0.06 0.03 0.00 0.07 0.03 0.05 -0.07 -0.03 -0.06 10 6 -0.04 -0.01 -0.06 -0.03 -0.02 -0.11 0.05 0.03 0.09 11 6 -0.01 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.06 12 6 -0.02 -0.01 0.06 -0.01 -0.01 0.08 0.02 0.01 -0.08 13 6 -0.03 -0.02 0.11 -0.03 -0.02 0.13 0.03 0.01 -0.12 14 8 -0.11 -0.01 0.13 0.05 0.01 -0.09 -0.11 0.01 0.10 15 8 -0.01 -0.06 -0.09 0.05 -0.02 -0.06 -0.04 -0.03 -0.02 16 8 -0.01 -0.11 -0.09 0.00 -0.03 -0.03 0.00 -0.04 -0.03 17 1 -0.04 -0.03 -0.01 0.00 -0.03 -0.03 -0.03 0.02 0.03 18 8 0.05 -0.03 -0.04 0.03 -0.01 -0.02 0.00 0.00 0.00 19 1 0.07 -0.05 -0.07 0.01 0.00 0.00 0.02 -0.02 -0.03 20 8 -0.01 -0.01 -0.08 -0.02 -0.01 -0.10 0.02 0.01 0.09 21 1 -0.01 -0.01 -0.09 -0.02 -0.01 -0.07 0.02 0.01 0.06 22 8 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 23 1 -0.18 -0.08 -0.15 -0.22 -0.10 -0.18 0.21 0.09 0.17 24 1 -0.24 -0.03 -0.01 0.12 -0.01 -0.06 -0.20 -0.02 0.01 25 1 -0.10 0.01 0.02 0.10 0.09 0.03 -0.08 -0.03 -0.01 26 6 -0.07 0.06 0.08 -0.06 -0.05 0.05 0.01 0.05 0.04 27 1 -0.03 0.21 0.14 -0.03 -0.05 0.02 0.02 0.13 0.08 28 6 0.11 -0.06 -0.13 -0.13 0.04 0.07 0.11 -0.04 -0.09 29 1 0.11 -0.04 -0.11 -0.14 0.03 0.07 0.13 -0.03 -0.09 30 1 -0.31 -0.15 0.02 -0.27 -0.09 0.05 0.03 -0.01 -0.01 31 1 -0.12 0.27 0.28 -0.02 0.15 0.13 -0.06 0.02 0.04 32 1 0.09 0.01 0.01 0.16 0.09 0.16 -0.18 -0.11 -0.19 33 1 -0.03 -0.07 -0.06 -0.05 0.01 -0.11 0.07 0.00 0.09 34 8 0.05 0.02 -0.06 0.06 0.03 -0.07 -0.06 -0.03 0.07 35 1 -0.09 -0.03 -0.01 -0.14 -0.05 0.00 0.13 0.04 0.00 36 6 -0.04 0.04 -0.06 0.05 -0.06 0.04 -0.02 0.00 -0.06 37 8 0.06 0.00 -0.01 -0.04 0.01 0.00 0.03 0.00 0.01 38 1 0.18 0.02 0.06 -0.13 -0.09 0.02 0.25 -0.17 0.21 39 6 0.08 0.07 -0.01 -0.07 -0.12 0.04 0.06 -0.06 0.09 40 6 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 41 6 -0.03 -0.03 0.01 0.07 0.05 0.00 0.08 0.03 0.02 42 6 -0.04 -0.08 0.03 -0.01 0.10 -0.08 -0.13 0.02 -0.09 43 6 -0.06 -0.04 -0.01 0.15 0.09 0.03 0.17 0.10 0.03 44 6 -0.04 -0.04 0.01 0.08 0.07 0.00 0.10 0.07 0.02 45 1 -0.06 -0.23 0.10 0.02 0.31 -0.17 -0.13 0.03 -0.10 46 8 0.03 0.01 0.01 -0.09 -0.02 -0.04 -0.13 -0.02 -0.06 47 8 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 48 8 0.04 0.06 -0.02 -0.08 -0.12 0.03 -0.08 -0.11 0.03 49 1 0.03 0.01 0.01 -0.04 0.06 -0.06 -0.02 0.16 -0.12 50 1 0.10 -0.07 0.11 -0.24 0.17 -0.25 -0.27 0.20 -0.30 51 1 0.10 0.04 0.03 -0.17 -0.05 -0.06 -0.09 0.00 -0.05 82 83 84 A A A Frequencies -- 1053.2682 1061.8933 1082.4748 Red. masses -- 4.4053 2.9752 3.6793 Frc consts -- 2.8794 1.9766 2.5401 IR Inten -- 24.9313 70.0919 82.6644 Raman Activ -- 3.9726 3.2348 8.7066 Depolar (P) -- 0.1511 0.5785 0.7244 Depolar (U) -- 0.2625 0.7330 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 2 6 0.04 0.06 0.03 -0.01 -0.01 -0.01 -0.05 -0.01 0.01 3 6 -0.07 -0.05 -0.03 -0.01 0.00 -0.01 0.02 -0.01 -0.02 4 6 -0.06 -0.07 -0.02 0.04 -0.05 0.09 -0.13 -0.09 -0.02 5 6 -0.03 -0.06 -0.04 -0.01 0.02 -0.01 -0.08 -0.09 -0.04 6 6 0.03 -0.07 -0.07 0.01 0.01 0.00 0.16 0.05 -0.03 7 6 -0.04 0.04 -0.01 -0.10 0.08 -0.16 -0.06 0.00 -0.04 8 6 -0.01 -0.01 0.00 0.03 -0.05 0.00 -0.04 -0.04 -0.02 9 6 0.08 0.04 0.05 0.01 0.02 -0.02 -0.04 -0.02 0.08 10 6 -0.08 -0.03 -0.07 -0.02 0.00 0.02 0.04 0.03 -0.07 11 6 0.00 0.00 0.07 -0.01 0.00 0.01 0.01 0.01 -0.03 12 6 -0.04 -0.02 0.09 -0.01 0.00 0.01 0.03 0.01 0.00 13 6 -0.03 -0.02 0.14 0.00 -0.01 0.01 0.02 0.01 -0.03 14 8 -0.08 0.01 0.10 0.07 0.00 -0.09 -0.01 -0.02 0.04 15 8 -0.03 0.07 0.14 0.01 -0.03 -0.02 0.15 0.05 -0.09 16 8 0.01 0.07 0.06 0.00 -0.01 0.00 0.01 0.09 0.07 17 1 0.04 0.00 -0.02 0.00 -0.01 0.00 0.10 -0.16 -0.17 18 8 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.06 0.07 0.09 20 8 -0.02 -0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 0.02 21 1 -0.02 -0.01 -0.06 0.00 0.00 -0.03 0.00 0.00 0.08 22 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 1 -0.24 -0.12 -0.20 -0.03 -0.01 -0.02 0.05 0.03 0.05 24 1 -0.01 0.04 0.08 -0.42 0.05 0.47 0.10 0.00 -0.02 25 1 -0.06 -0.10 -0.04 0.16 -0.43 -0.33 -0.13 -0.09 -0.05 26 6 0.07 -0.02 -0.19 -0.06 0.17 -0.02 -0.14 -0.03 0.16 27 1 0.00 -0.10 -0.19 -0.06 0.01 -0.10 -0.22 -0.17 0.11 28 6 0.13 -0.03 -0.08 0.10 -0.09 0.21 0.13 0.08 -0.02 29 1 0.15 0.05 -0.05 0.16 -0.11 0.17 0.22 0.02 -0.09 30 1 0.34 0.10 -0.08 0.00 -0.02 0.01 -0.47 -0.06 0.16 31 1 0.08 -0.17 -0.18 0.01 0.00 0.01 0.17 0.04 -0.05 32 1 0.22 0.12 0.21 0.03 -0.06 -0.04 0.13 0.05 0.26 33 1 -0.11 -0.08 -0.06 -0.05 -0.07 0.03 0.27 0.10 -0.13 34 8 0.07 0.03 -0.08 0.01 0.00 -0.01 -0.02 -0.01 0.02 35 1 -0.12 -0.04 -0.02 0.00 0.01 -0.01 -0.06 -0.04 0.04 36 6 -0.04 0.03 -0.05 -0.05 0.03 0.01 -0.02 0.00 -0.02 37 8 0.03 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.01 38 1 0.25 -0.09 0.16 0.04 -0.01 0.02 0.09 -0.03 0.05 39 6 0.07 0.01 0.04 0.01 0.00 0.01 0.02 0.01 0.00 40 6 0.00 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 41 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 -0.09 -0.02 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 43 6 0.06 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.04 0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.10 -0.14 0.02 -0.01 -0.02 -0.02 -0.03 -0.07 0.02 46 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.09 -0.06 0.00 0.03 -0.01 0.01 0.03 -0.02 50 1 -0.08 0.07 -0.10 -0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.02 0.02 0.00 0.01 0.01 0.00 0.02 0.01 0.01 85 86 87 A A A Frequencies -- 1100.1245 1110.9370 1154.4691 Red. masses -- 2.6016 3.4428 2.3688 Frc consts -- 1.8551 2.5035 1.8601 IR Inten -- 107.9015 124.6893 339.8546 Raman Activ -- 0.7879 6.0572 5.2331 Depolar (P) -- 0.5538 0.6601 0.0949 Depolar (U) -- 0.7128 0.7952 0.1734 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 -0.14 -0.01 0.06 2 6 0.00 -0.01 0.00 0.03 -0.01 -0.02 -0.03 0.04 0.05 3 6 0.00 0.00 0.00 0.03 0.05 0.03 -0.10 -0.06 0.01 4 6 -0.02 0.01 -0.01 0.02 0.05 0.02 0.03 -0.03 -0.05 5 6 -0.01 -0.02 0.00 0.06 0.07 0.03 0.05 0.04 0.01 6 6 0.01 0.00 0.00 -0.05 0.00 0.02 -0.05 0.02 0.04 7 6 0.06 0.02 0.06 -0.14 -0.12 -0.10 0.00 0.01 0.03 8 6 0.01 0.01 0.01 -0.05 -0.02 -0.02 -0.08 -0.04 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 10 6 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.05 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.05 12 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.04 13 6 0.00 0.00 0.00 0.02 0.01 0.01 0.04 0.02 0.00 14 8 0.16 -0.03 -0.04 0.06 -0.03 -0.03 0.01 0.00 0.00 15 8 0.02 0.00 -0.02 -0.08 -0.02 0.02 0.10 0.04 -0.02 16 8 0.00 0.01 0.01 0.00 -0.06 -0.05 0.01 -0.02 -0.02 17 1 0.01 -0.03 -0.03 -0.08 0.15 0.15 -0.04 0.09 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 -0.08 19 1 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.14 0.21 0.24 20 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.03 21 1 0.00 0.00 -0.02 0.00 0.00 0.06 0.01 0.00 0.06 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.03 24 1 0.17 0.02 -0.04 -0.10 -0.12 -0.17 -0.07 0.01 0.02 25 1 0.03 0.10 0.09 -0.25 0.00 -0.05 -0.14 0.01 0.05 26 6 -0.01 0.02 0.02 0.07 -0.16 0.01 0.01 0.06 0.06 27 1 0.01 0.08 0.04 0.05 -0.23 -0.01 0.20 0.06 -0.04 28 6 -0.13 -0.04 0.01 0.08 0.26 0.10 0.00 -0.02 0.00 29 1 -0.23 -0.14 -0.01 0.25 0.52 0.17 -0.05 -0.12 -0.04 30 1 -0.01 -0.01 0.00 0.11 0.00 -0.05 0.65 0.12 -0.19 31 1 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.01 -0.05 -0.03 32 1 -0.04 -0.01 -0.06 0.09 0.07 0.16 0.16 0.09 0.24 33 1 -0.04 0.01 0.02 0.14 0.10 -0.08 0.23 0.10 -0.12 34 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 35 1 0.00 0.01 0.00 -0.04 -0.01 0.01 -0.09 -0.04 0.03 36 6 -0.10 0.03 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 37 8 -0.03 -0.02 0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 38 1 0.50 -0.14 0.31 0.20 -0.06 0.13 -0.02 0.00 -0.01 39 6 0.10 0.07 0.02 0.03 0.03 0.00 0.00 0.00 0.00 40 6 -0.04 0.09 -0.10 -0.02 0.04 -0.04 0.00 -0.01 0.01 41 6 -0.03 -0.04 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 42 6 -0.11 -0.05 -0.03 -0.04 -0.02 -0.01 0.00 0.00 0.00 43 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 44 6 0.04 0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 45 1 -0.20 -0.47 0.22 -0.05 -0.17 0.04 0.00 0.02 0.00 46 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 8 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 48 8 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 1 0.02 0.13 -0.07 0.02 0.07 -0.04 0.00 0.00 0.00 50 1 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.14 0.06 0.04 0.05 0.02 0.02 -0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1161.8952 1179.4529 1190.1902 Red. masses -- 2.3032 1.4569 1.4673 Frc consts -- 1.8319 1.1941 1.2246 IR Inten -- 141.5552 72.0180 88.9202 Raman Activ -- 14.5803 1.2473 2.5571 Depolar (P) -- 0.1941 0.4388 0.6308 Depolar (U) -- 0.3251 0.6100 0.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 5 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.13 0.06 0.03 0.00 0.00 0.00 -0.04 -0.02 0.03 9 6 0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 10 6 0.02 0.01 0.07 0.00 0.00 0.00 0.07 0.03 0.03 11 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.02 0.01 -0.07 0.00 0.00 0.00 -0.05 0.00 -0.09 13 6 -0.07 -0.04 -0.02 0.00 0.00 0.00 -0.06 -0.03 0.06 14 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 8 0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.03 0.03 0.01 -0.03 -0.03 0.01 -0.03 -0.03 18 8 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 0.14 0.16 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.01 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.03 22 8 0.05 0.02 0.01 0.00 0.00 0.00 0.04 0.02 0.05 23 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.34 -0.17 -0.27 24 1 0.03 0.00 -0.02 -0.09 0.00 0.02 -0.02 0.00 0.01 25 1 -0.12 -0.02 0.00 0.07 0.00 -0.01 0.06 0.00 -0.01 26 6 -0.12 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 1 -0.31 -0.32 -0.04 0.02 0.03 0.01 0.08 0.06 0.00 28 6 0.03 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.07 0.07 -0.01 0.00 0.04 0.01 0.01 0.04 0.01 30 1 0.40 0.06 -0.14 -0.01 0.00 0.01 0.04 0.00 -0.02 31 1 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.03 -0.03 32 1 -0.21 -0.11 -0.33 0.00 0.00 0.00 0.13 0.08 0.11 33 1 -0.38 -0.18 0.19 0.01 0.01 0.00 0.34 0.19 -0.05 34 8 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.05 -0.04 -0.01 35 1 0.10 0.05 -0.03 0.00 0.00 0.00 0.57 0.35 -0.29 36 6 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 -0.01 0.01 -0.05 0.06 -0.06 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.04 0.04 -0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.05 -0.07 0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.08 -0.01 0.06 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 0.28 -0.19 0.01 0.01 -0.01 46 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 47 8 0.00 0.00 0.00 -0.05 0.02 -0.04 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.02 -0.05 0.05 0.00 0.00 0.00 49 1 0.01 0.03 -0.01 0.19 0.68 -0.33 0.00 0.00 0.00 50 1 0.01 -0.01 0.01 0.28 -0.21 0.30 0.00 0.00 0.00 51 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 91 92 93 A A A Frequencies -- 1190.6574 1199.6156 1201.3482 Red. masses -- 1.3524 3.0948 1.4526 Frc consts -- 1.1296 2.6240 1.2352 IR Inten -- 16.7109 281.3565 51.8712 Raman Activ -- 8.5317 18.9483 1.8269 Depolar (P) -- 0.5659 0.0780 0.5633 Depolar (U) -- 0.7228 0.1447 0.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.07 0.01 0.02 0.01 -0.02 -0.02 0.00 2 6 0.04 0.00 -0.01 -0.03 0.06 0.06 0.01 -0.02 -0.02 3 6 -0.01 0.02 0.02 0.00 -0.07 -0.07 -0.01 0.04 0.03 4 6 -0.04 -0.02 0.00 0.12 -0.09 -0.10 -0.04 0.00 0.08 5 6 0.06 -0.05 -0.07 0.03 0.02 0.00 -0.02 -0.02 -0.01 6 6 -0.01 0.01 0.01 -0.07 -0.02 0.02 0.04 0.02 -0.01 7 6 -0.01 0.00 0.00 -0.05 0.05 0.05 0.01 0.00 -0.03 8 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 9 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.04 0.02 -0.01 12 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 13 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.03 0.01 0.01 14 8 -0.01 0.00 0.00 -0.08 0.03 -0.02 -0.03 0.01 0.01 15 8 -0.01 0.00 0.00 0.03 0.02 0.01 0.00 0.00 -0.01 16 8 0.03 0.02 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 17 1 -0.08 0.34 0.32 -0.03 0.09 0.08 0.04 -0.10 -0.10 18 8 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 19 1 -0.20 0.18 0.24 0.07 -0.06 -0.08 -0.09 0.10 0.13 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 21 1 0.00 0.00 0.01 0.01 0.00 -0.16 -0.01 -0.01 0.22 22 8 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 23 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 24 1 0.10 0.01 -0.01 -0.38 0.02 0.12 -0.25 -0.01 0.08 25 1 0.01 -0.01 -0.01 0.09 0.00 0.01 0.62 0.00 -0.13 26 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.06 0.01 27 1 0.02 0.00 -0.02 -0.01 -0.04 -0.01 0.06 0.23 0.14 28 6 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.04 29 1 0.01 -0.05 -0.02 0.01 0.09 0.03 0.11 0.28 0.05 30 1 0.01 0.00 -0.01 -0.38 0.02 0.19 0.26 0.01 -0.11 31 1 -0.29 0.48 0.54 -0.09 0.01 0.06 0.05 0.02 0.00 32 1 0.01 0.00 0.01 0.15 0.08 0.14 -0.20 -0.09 -0.18 33 1 0.03 0.01 -0.01 -0.03 -0.01 0.02 0.03 0.03 -0.03 34 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 35 1 0.03 0.02 -0.02 0.04 0.02 -0.01 -0.05 -0.03 0.02 36 6 0.01 0.00 0.00 0.18 -0.11 0.09 0.05 -0.03 0.02 37 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.02 0.06 -0.03 0.04 -0.01 0.02 39 6 0.00 0.00 0.00 -0.02 0.07 -0.06 -0.01 0.02 -0.02 40 6 0.00 0.00 0.00 -0.01 0.07 -0.05 0.00 0.02 -0.02 41 6 0.00 0.00 0.00 -0.07 -0.06 0.00 -0.02 -0.01 0.00 42 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.05 -0.07 0.07 0.01 -0.01 0.02 44 6 0.01 0.00 0.00 0.04 0.06 -0.02 0.01 0.01 -0.01 45 1 -0.01 0.00 0.00 -0.07 -0.35 0.18 -0.01 -0.11 0.04 46 8 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 0.00 0.01 47 8 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.01 -0.01 48 8 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.00 49 1 0.01 0.03 -0.02 -0.06 -0.17 0.07 -0.03 -0.08 0.04 50 1 0.02 -0.01 0.02 -0.06 0.08 -0.09 -0.04 0.03 -0.04 51 1 0.01 0.00 0.00 0.31 0.11 0.10 0.06 0.02 0.02 94 95 96 A A A Frequencies -- 1207.2976 1207.4855 1218.5732 Red. masses -- 1.5049 1.6436 2.3475 Frc consts -- 1.2924 1.4119 2.0538 IR Inten -- 107.2002 71.2710 212.1661 Raman Activ -- 3.8887 1.5596 17.2746 Depolar (P) -- 0.2932 0.6250 0.3133 Depolar (U) -- 0.4535 0.7692 0.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 2 6 0.00 0.01 0.01 -0.01 0.03 0.03 0.02 -0.03 -0.03 3 6 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.01 0.05 0.04 4 6 0.02 -0.01 -0.04 0.06 -0.05 -0.05 -0.10 0.05 0.05 5 6 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 0.03 6 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 0.03 0.02 0.00 7 6 -0.01 0.00 0.01 -0.02 0.03 0.03 0.01 -0.04 -0.04 8 6 0.01 0.00 0.03 0.00 0.01 0.01 0.01 -0.02 0.00 9 6 -0.06 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.10 0.05 -0.01 0.04 0.02 0.00 0.01 0.00 -0.02 12 6 -0.04 -0.02 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 13 6 0.05 0.02 0.04 0.02 0.01 0.01 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.04 -0.02 15 8 0.01 0.01 0.00 0.02 0.02 0.00 -0.02 -0.03 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 17 1 -0.01 0.03 0.03 -0.01 0.04 0.03 -0.02 0.03 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.01 -0.02 20 8 0.02 0.01 -0.06 0.01 0.00 -0.02 0.01 0.00 0.01 21 1 -0.03 -0.02 0.54 -0.01 -0.01 0.20 0.00 0.00 0.06 22 8 -0.04 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.15 -0.08 -0.09 -0.05 -0.03 -0.03 -0.05 -0.03 -0.04 24 1 0.12 0.01 -0.03 -0.23 0.01 0.07 0.53 0.00 -0.14 25 1 -0.30 -0.01 0.06 0.02 0.01 0.02 -0.18 -0.05 -0.01 26 6 -0.02 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.09 -0.01 27 1 -0.06 -0.13 -0.08 -0.03 -0.01 0.02 0.01 -0.13 -0.14 28 6 0.02 0.00 0.02 -0.01 0.01 -0.01 0.05 -0.03 0.04 29 1 -0.04 -0.12 -0.02 0.01 0.08 0.02 -0.09 -0.31 -0.03 30 1 -0.09 0.00 0.04 -0.18 0.01 0.09 0.17 -0.01 -0.09 31 1 -0.01 -0.02 -0.02 -0.07 0.04 0.07 0.13 -0.13 -0.17 32 1 -0.40 -0.22 -0.35 -0.16 -0.08 -0.14 0.03 0.00 0.04 33 1 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.07 0.05 -0.05 0.02 0.01 -0.01 0.03 0.01 -0.01 36 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.16 -0.09 0.08 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 38 1 -0.16 0.11 -0.15 0.41 -0.28 0.39 0.28 -0.16 0.24 39 6 0.01 0.02 -0.01 -0.02 -0.05 0.03 -0.03 0.00 -0.01 40 6 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.04 -0.04 41 6 0.00 -0.04 0.03 0.00 0.09 -0.07 -0.04 0.03 -0.05 42 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 43 6 0.01 -0.02 0.02 -0.03 0.04 -0.05 0.00 -0.03 0.02 44 6 0.01 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.02 0.00 45 1 -0.02 -0.03 0.02 0.03 0.05 -0.03 -0.05 -0.18 0.12 46 8 -0.02 -0.01 0.00 0.05 0.03 0.01 0.05 0.02 0.02 47 8 0.00 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.00 -0.01 48 8 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 49 1 0.00 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.05 0.02 50 1 -0.02 0.03 -0.03 0.05 -0.07 0.08 0.07 -0.06 0.08 51 1 0.20 0.08 0.06 -0.50 -0.21 -0.15 -0.23 -0.11 -0.06 97 98 99 A A A Frequencies -- 1244.4730 1245.6568 1250.1406 Red. masses -- 1.4281 1.4797 1.4713 Frc consts -- 1.3031 1.3528 1.3548 IR Inten -- 14.0801 40.6287 42.3852 Raman Activ -- 5.1551 2.2564 2.6217 Depolar (P) -- 0.1988 0.3083 0.4417 Depolar (U) -- 0.3316 0.4713 0.6128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 2 6 0.03 0.04 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 3 6 0.07 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 4 6 0.07 0.02 -0.03 -0.03 0.00 0.02 0.01 0.00 -0.01 5 6 -0.03 0.02 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 0.03 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 -0.06 -0.02 0.01 0.03 0.01 -0.01 0.00 0.00 0.01 16 8 -0.04 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.12 -0.40 -0.39 -0.05 0.17 0.16 0.01 -0.05 -0.05 18 8 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.32 0.34 0.44 0.16 -0.16 -0.21 -0.03 0.03 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 21 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 23 1 -0.03 -0.02 -0.02 0.02 0.01 0.01 0.39 0.19 0.29 24 1 -0.04 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 25 1 -0.23 0.00 0.05 0.03 0.00 -0.01 -0.06 -0.01 0.01 26 6 0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 27 1 -0.05 -0.05 -0.02 0.03 0.00 -0.02 0.09 0.02 -0.04 28 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 29 1 -0.07 -0.04 0.03 -0.01 -0.01 0.00 -0.02 -0.01 0.02 30 1 -0.03 0.03 0.04 0.04 -0.02 -0.03 0.00 0.00 0.01 31 1 0.01 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 32 1 0.03 0.02 0.04 -0.01 -0.01 -0.01 -0.19 -0.11 -0.23 33 1 -0.06 -0.03 0.02 0.03 0.01 -0.01 0.61 0.29 -0.15 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.07 -0.07 36 6 0.01 0.00 0.01 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 0.11 -0.05 0.09 0.23 -0.10 0.19 0.01 -0.01 0.01 39 6 -0.02 0.02 -0.02 -0.04 0.04 -0.05 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 41 6 -0.04 -0.02 -0.01 -0.10 -0.04 -0.03 -0.01 0.00 0.00 42 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 43 6 0.02 0.00 0.01 0.05 0.01 0.03 0.00 0.00 0.00 44 6 -0.01 -0.03 0.01 -0.03 -0.07 0.03 0.00 0.00 0.00 45 1 0.03 0.21 -0.12 0.07 0.52 -0.30 0.00 -0.02 0.01 46 8 0.02 -0.01 0.01 0.04 -0.01 0.03 0.00 0.00 0.00 47 8 0.01 0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 48 8 0.01 0.01 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 49 1 0.01 0.04 -0.02 0.04 0.12 -0.05 0.00 -0.01 0.00 50 1 -0.12 0.10 -0.14 -0.28 0.23 -0.33 0.00 0.00 0.00 51 1 0.10 0.03 0.04 0.24 0.08 0.09 -0.01 -0.01 0.00 100 101 102 A A A Frequencies -- 1257.6305 1293.8422 1304.1672 Red. masses -- 1.7864 1.9937 2.3456 Frc consts -- 1.6647 1.9664 2.3506 IR Inten -- 192.0086 167.5646 94.8576 Raman Activ -- 13.0800 1.4815 2.4415 Depolar (P) -- 0.3966 0.7431 0.5495 Depolar (U) -- 0.5679 0.8526 0.7093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.07 0.05 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 3 6 0.08 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 -0.08 -0.10 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.01 5 6 0.02 0.07 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.05 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.07 0.03 0.03 0.00 -0.01 0.01 0.01 0.01 -0.01 8 6 0.00 0.00 -0.01 0.09 0.03 -0.06 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.04 -0.02 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.16 0.07 0.04 0.02 0.01 0.01 14 8 0.02 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.00 15 8 -0.04 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 16 8 0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 0.27 0.27 0.00 0.01 0.00 -0.01 0.04 0.03 18 8 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.16 0.18 0.23 0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.01 -0.28 0.00 0.00 -0.04 22 8 0.00 0.00 0.00 -0.07 -0.03 -0.03 -0.01 0.00 0.00 23 1 0.02 0.01 0.01 0.07 0.03 0.08 0.00 0.00 0.01 24 1 0.31 0.06 0.01 -0.13 -0.02 -0.01 0.06 0.02 0.02 25 1 0.34 -0.01 -0.05 0.19 0.03 -0.01 -0.15 -0.01 0.01 26 6 0.01 0.00 -0.02 0.03 0.02 0.01 0.01 -0.03 -0.01 27 1 -0.18 0.11 0.13 -0.36 -0.28 0.03 -0.12 0.19 0.17 28 6 -0.01 -0.04 -0.02 -0.02 0.04 -0.02 0.01 -0.03 0.01 29 1 0.19 -0.02 -0.10 -0.02 -0.12 -0.11 0.01 0.12 0.10 30 1 -0.33 0.01 0.16 0.05 0.00 -0.02 0.00 0.00 0.00 31 1 0.17 -0.26 -0.30 -0.01 0.03 0.03 0.00 0.00 0.00 32 1 -0.01 -0.01 -0.01 0.03 0.01 0.08 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.11 -0.04 0.03 -0.02 0.00 0.00 34 8 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.00 0.00 0.00 35 1 0.02 0.01 -0.01 0.55 0.34 -0.30 0.05 0.03 -0.03 36 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 0.04 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 38 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.11 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.04 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.03 43 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 -0.15 0.15 44 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.10 0.04 0.03 45 1 0.01 0.08 -0.04 0.00 -0.02 0.01 0.02 0.26 -0.17 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 -0.08 48 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.04 49 1 0.02 0.05 -0.03 0.01 0.02 -0.01 -0.18 -0.62 0.30 50 1 -0.03 0.02 -0.03 -0.01 0.01 -0.01 0.11 -0.05 0.10 51 1 0.04 0.02 0.01 0.00 0.00 0.00 -0.31 -0.13 -0.09 103 104 105 A A A Frequencies -- 1309.7545 1325.7455 1332.1389 Red. masses -- 1.3557 1.6629 1.7194 Frc consts -- 1.3702 1.7221 1.7978 IR Inten -- 72.0768 8.6717 85.0563 Raman Activ -- 1.3160 23.0553 1.7720 Depolar (P) -- 0.7444 0.2303 0.6805 Depolar (U) -- 0.8535 0.3743 0.8098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.04 0.01 0.03 0.01 -0.04 -0.04 2 6 -0.02 0.00 0.01 -0.06 0.00 0.02 0.05 0.00 -0.02 3 6 0.02 0.00 -0.01 0.04 0.04 0.01 -0.04 0.02 0.03 4 6 0.00 0.01 -0.02 0.10 0.01 -0.04 0.01 -0.03 -0.04 5 6 0.00 -0.02 -0.02 0.03 -0.04 -0.04 0.04 0.03 0.01 6 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 -0.02 0.02 0.03 7 6 0.00 0.03 -0.02 -0.14 0.00 0.03 -0.03 0.03 0.00 8 6 0.01 0.02 0.01 0.00 -0.01 -0.02 0.00 0.01 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.01 -0.06 11 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 12 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.03 0.02 0.00 13 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.08 0.04 0.05 14 8 -0.02 0.02 -0.02 0.01 -0.01 0.02 0.01 0.00 0.01 15 8 0.00 0.01 -0.02 -0.02 -0.02 -0.02 0.02 0.00 0.03 16 8 0.00 0.01 0.01 -0.02 0.02 0.03 -0.01 0.00 0.00 17 1 0.00 0.02 0.02 0.07 -0.22 -0.21 0.04 -0.14 -0.14 18 8 0.01 0.00 -0.01 0.02 0.01 0.00 -0.02 0.01 0.02 19 1 0.03 -0.02 -0.03 0.14 -0.13 -0.17 0.03 -0.05 -0.05 20 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 21 1 0.01 0.00 -0.11 0.00 0.00 0.10 0.02 0.01 -0.41 22 8 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.04 -0.02 -0.02 23 1 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 24 1 0.24 0.04 0.02 0.50 0.05 -0.08 0.21 0.05 0.02 25 1 -0.37 -0.06 0.02 0.25 0.01 -0.04 -0.08 -0.04 -0.01 26 6 0.01 -0.06 -0.02 0.03 0.02 0.00 -0.10 -0.03 -0.01 27 1 -0.23 0.50 0.39 -0.20 0.01 0.09 0.61 0.11 -0.27 28 6 0.04 -0.09 0.04 -0.03 -0.01 0.01 -0.02 -0.03 0.00 29 1 -0.07 0.35 0.35 0.46 -0.09 -0.25 0.35 0.13 -0.08 30 1 0.06 0.01 -0.02 0.20 0.03 -0.07 -0.06 -0.01 0.02 31 1 -0.02 0.02 0.03 -0.12 0.15 0.18 0.01 -0.03 -0.03 32 1 0.00 0.00 0.00 0.03 0.01 0.03 -0.10 -0.05 -0.13 33 1 -0.04 0.00 0.00 0.04 0.02 0.01 -0.11 -0.04 -0.04 34 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 35 1 0.09 0.05 -0.05 -0.04 -0.02 0.02 0.09 0.05 -0.04 36 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 39 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.01 0.02 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 41 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 42 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 45 1 0.00 -0.06 0.04 -0.01 -0.01 0.01 -0.01 -0.03 0.01 46 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 47 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.04 0.13 -0.06 0.01 0.03 -0.01 0.01 0.03 -0.01 50 1 -0.02 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.02 -0.03 51 1 0.07 0.03 0.02 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 106 107 108 A A A Frequencies -- 1339.4543 1346.8710 1357.4703 Red. masses -- 2.0990 1.9905 2.8033 Frc consts -- 2.2188 2.1275 3.0436 IR Inten -- 316.0590 525.9483 34.4009 Raman Activ -- 18.3752 20.7823 1.4482 Depolar (P) -- 0.3464 0.0606 0.7187 Depolar (U) -- 0.5146 0.1143 0.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 -0.11 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 -0.05 3 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.11 0.08 0.13 4 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.12 -0.08 5 6 0.02 0.00 -0.01 0.01 0.01 0.00 0.13 0.06 -0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.08 0.10 7 6 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 8 6 0.04 0.02 0.05 -0.07 -0.03 -0.08 0.02 0.01 -0.04 9 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 10 6 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 -0.01 0.03 11 6 -0.01 0.00 -0.08 0.02 0.01 0.15 -0.01 -0.01 0.00 12 6 -0.04 -0.02 0.02 0.08 0.05 -0.03 -0.02 -0.01 0.02 13 6 0.01 0.00 -0.02 0.00 0.00 0.07 -0.02 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 16 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 17 1 0.02 -0.07 -0.06 0.01 -0.04 -0.04 0.10 -0.33 -0.32 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.05 19 1 0.03 -0.03 -0.04 0.02 -0.02 -0.02 0.18 -0.22 -0.27 20 8 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 -0.01 21 1 0.02 0.01 -0.20 -0.03 -0.02 0.34 -0.01 0.00 0.18 22 8 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.01 0.01 0.01 23 1 -0.16 -0.08 -0.12 0.36 0.18 0.28 0.01 0.00 0.00 24 1 0.07 0.01 -0.02 0.05 0.01 0.00 -0.16 -0.01 0.00 25 1 0.08 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 26 6 -0.02 0.00 -0.01 0.01 0.02 0.03 0.03 -0.02 -0.01 27 1 -0.06 -0.04 -0.01 0.23 0.10 -0.04 -0.25 0.20 0.24 28 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.06 0.03 0.01 29 1 -0.04 -0.04 0.01 0.03 0.01 0.00 -0.36 -0.22 0.06 30 1 0.03 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 31 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.05 -0.07 -0.08 32 1 -0.07 -0.04 -0.09 0.12 0.07 0.16 0.06 0.03 0.08 33 1 0.16 0.08 -0.05 -0.36 -0.16 0.09 0.03 0.01 0.02 34 8 0.02 0.01 -0.01 -0.05 -0.03 0.01 0.01 0.00 -0.01 35 1 -0.10 -0.05 0.04 0.28 0.15 -0.12 0.01 0.01 -0.01 36 6 0.04 -0.02 0.03 0.02 -0.01 0.01 -0.01 0.01 -0.01 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.19 -0.07 0.14 0.10 -0.04 0.07 -0.04 0.02 -0.04 39 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 40 6 -0.11 0.02 -0.08 -0.05 0.01 -0.03 0.01 0.00 0.01 41 6 0.15 0.04 0.05 0.06 0.02 0.02 -0.01 -0.01 0.00 42 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 43 6 0.04 0.03 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 44 6 -0.01 -0.07 0.04 0.00 -0.02 0.01 0.00 0.00 0.00 45 1 0.07 0.32 -0.17 0.03 0.13 -0.07 -0.01 -0.03 0.01 46 8 -0.09 -0.04 -0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 47 8 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 48 8 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 49 1 -0.07 -0.26 0.14 -0.03 -0.12 0.06 0.01 0.03 -0.01 50 1 0.28 -0.23 0.32 0.13 -0.11 0.15 -0.04 0.04 -0.05 51 1 0.40 0.18 0.11 0.20 0.09 0.06 -0.07 -0.03 -0.02 109 110 111 A A A Frequencies -- 1369.7655 1374.3313 1379.8250 Red. masses -- 2.3617 3.6477 2.0859 Frc consts -- 2.6107 4.0593 2.3399 IR Inten -- 34.8764 128.0309 19.1711 Raman Activ -- 11.7291 13.4795 11.2929 Depolar (P) -- 0.3187 0.5138 0.1470 Depolar (U) -- 0.4834 0.6788 0.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.08 0.05 -0.01 -0.03 -0.09 0.01 0.05 2 6 0.01 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 3 6 -0.10 -0.06 0.00 -0.04 -0.04 -0.02 0.06 0.08 0.04 4 6 -0.01 0.02 0.02 0.00 0.02 0.02 -0.02 -0.04 -0.02 5 6 0.00 0.10 0.08 -0.02 0.05 0.05 0.04 -0.09 -0.09 6 6 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.03 0.03 0.04 7 6 0.04 0.03 -0.03 0.01 -0.01 -0.01 0.03 0.03 0.00 8 6 0.06 0.03 -0.10 0.00 0.01 -0.02 0.02 0.00 0.02 9 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.02 -0.01 -0.03 10 6 -0.03 -0.02 0.06 -0.01 0.00 0.01 0.02 0.01 0.01 11 6 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 12 6 -0.05 -0.02 0.05 0.00 0.00 0.01 -0.05 -0.02 0.01 13 6 -0.03 -0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.01 0.02 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 8 0.04 0.02 -0.01 0.02 0.01 0.00 -0.04 -0.03 0.00 16 8 -0.01 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.04 0.03 17 1 -0.01 -0.04 -0.03 -0.02 0.02 0.02 0.03 -0.02 -0.03 18 8 -0.04 0.01 0.03 -0.02 0.00 0.01 0.03 -0.01 -0.02 19 1 -0.05 0.02 0.04 -0.04 0.03 0.05 0.06 -0.05 -0.07 20 8 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.01 -0.01 0.33 0.00 0.00 0.05 0.00 0.00 0.06 22 8 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 23 1 -0.04 -0.02 -0.04 0.00 0.00 0.00 0.12 0.06 0.09 24 1 0.18 0.05 0.05 0.03 0.00 0.03 -0.09 0.02 -0.02 25 1 -0.21 -0.04 -0.01 -0.02 0.03 0.00 -0.15 -0.08 0.00 26 6 0.02 0.03 0.05 -0.01 -0.03 -0.02 0.02 0.06 0.06 27 1 -0.03 -0.19 -0.04 0.01 0.22 0.10 0.02 -0.54 -0.26 28 6 -0.10 -0.09 -0.02 -0.01 0.02 0.03 -0.03 -0.07 -0.06 29 1 0.57 0.51 0.01 0.14 -0.16 -0.14 -0.01 0.56 0.28 30 1 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.06 -0.01 0.02 31 1 0.02 0.01 0.00 0.00 0.03 0.03 0.01 -0.07 -0.07 32 1 0.08 0.03 0.11 0.00 0.01 0.01 0.07 0.03 0.07 33 1 0.07 0.03 0.04 -0.01 0.00 0.01 0.00 -0.01 0.02 34 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 35 1 0.03 0.03 -0.03 0.03 0.02 -0.02 -0.02 -0.01 0.00 36 6 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 37 8 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.01 38 1 0.07 -0.03 0.06 -0.26 0.09 -0.21 -0.07 0.03 -0.06 39 6 -0.01 0.01 -0.01 -0.06 -0.01 -0.02 -0.01 0.00 0.00 40 6 -0.02 -0.02 0.01 0.18 0.23 -0.07 0.04 0.05 -0.02 41 6 0.00 0.01 -0.01 0.06 -0.06 0.08 0.02 -0.02 0.02 42 6 0.01 0.00 0.00 -0.11 -0.11 0.01 -0.02 -0.03 0.00 43 6 -0.01 0.01 -0.01 0.15 -0.02 0.10 0.03 -0.01 0.02 44 6 0.01 0.02 -0.01 -0.11 -0.15 0.03 -0.03 -0.03 0.01 45 1 0.02 0.00 0.00 -0.10 0.12 -0.11 -0.01 0.01 -0.04 46 8 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.01 47 8 0.00 -0.01 0.00 -0.04 0.04 -0.05 -0.01 0.01 -0.01 48 8 -0.01 -0.01 0.00 0.03 0.06 -0.02 0.01 0.01 0.00 49 1 -0.01 -0.01 0.00 0.03 0.06 -0.02 0.01 0.01 0.00 50 1 0.04 -0.03 0.04 0.11 -0.07 0.11 0.02 -0.01 0.02 51 1 0.11 0.04 0.03 -0.59 -0.22 -0.19 -0.16 -0.06 -0.05 112 113 114 A A A Frequencies -- 1386.3607 1388.6522 1394.0331 Red. masses -- 3.2362 2.2018 2.1397 Frc consts -- 3.6647 2.5016 2.4499 IR Inten -- 18.3723 14.9191 34.9703 Raman Activ -- 10.1866 5.6054 12.3505 Depolar (P) -- 0.1331 0.3228 0.4785 Depolar (U) -- 0.2349 0.4881 0.6473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.04 0.01 0.03 -0.04 0.02 0.03 2 6 0.02 0.00 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.01 3 6 0.04 0.04 0.02 0.03 0.03 0.02 0.03 0.03 0.01 4 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 5 6 0.01 -0.05 -0.05 0.01 -0.05 -0.05 0.00 -0.06 -0.05 6 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 0.02 7 6 0.01 0.00 0.00 0.08 0.00 -0.03 0.09 0.01 -0.04 8 6 -0.07 -0.04 -0.16 0.01 0.01 0.00 0.03 0.03 -0.03 9 6 0.10 0.05 0.15 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.14 -0.07 0.02 0.01 0.00 0.01 -0.01 -0.01 0.02 11 6 -0.06 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 -0.01 12 6 0.19 0.10 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.03 13 6 0.08 0.03 -0.14 -0.01 0.00 0.00 -0.01 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 15 8 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 16 8 0.00 0.02 0.02 0.01 0.02 0.02 0.01 0.02 0.02 17 1 0.01 -0.01 -0.01 0.00 0.03 0.02 0.00 0.04 0.03 18 8 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 19 1 0.03 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.02 -0.01 0.02 0.00 0.00 0.03 0.00 0.00 0.13 22 8 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.55 -0.27 -0.41 0.03 0.02 0.02 0.02 0.01 0.01 24 1 -0.05 0.00 0.00 -0.28 -0.02 0.09 -0.26 -0.01 0.10 25 1 -0.05 -0.02 0.00 -0.29 0.00 0.03 -0.33 -0.01 0.03 26 6 0.02 0.03 0.04 0.00 -0.03 -0.04 -0.02 -0.04 -0.03 27 1 0.24 0.01 -0.07 -0.03 0.20 0.11 0.09 0.26 0.07 28 6 0.00 -0.01 -0.01 -0.05 0.04 0.05 -0.06 0.03 0.06 29 1 -0.03 0.11 0.08 0.37 -0.25 -0.31 0.48 -0.24 -0.35 30 1 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.05 -0.01 0.02 31 1 0.00 -0.03 -0.03 0.02 -0.06 -0.06 0.02 -0.06 -0.06 32 1 -0.25 -0.14 -0.24 0.03 0.02 0.04 0.04 0.03 0.05 33 1 0.11 0.05 -0.07 0.00 0.01 0.01 0.00 0.01 0.02 34 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 35 1 0.05 0.06 -0.01 0.00 0.00 0.00 0.03 0.02 -0.02 36 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.04 -0.03 0.03 37 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.19 -0.12 0.19 -0.11 0.07 -0.11 39 6 -0.01 0.00 -0.01 -0.10 0.03 -0.08 0.07 -0.02 0.06 40 6 0.01 0.01 0.00 0.09 -0.02 0.06 -0.09 0.02 -0.06 41 6 0.00 -0.01 0.01 -0.04 -0.03 0.00 0.04 0.04 -0.01 42 6 0.00 -0.01 0.01 0.00 -0.07 0.05 0.00 0.07 -0.05 43 6 0.01 0.01 0.00 0.07 0.08 -0.02 -0.06 -0.06 0.01 44 6 -0.01 0.00 -0.01 0.00 0.12 -0.08 0.01 -0.10 0.07 45 1 0.00 0.01 -0.01 0.03 0.05 -0.01 -0.03 -0.06 0.03 46 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 47 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 0.01 0.01 48 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.02 0.03 -0.01 49 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.02 50 1 0.03 -0.02 0.03 0.28 -0.24 0.33 -0.22 0.18 -0.25 51 1 -0.02 -0.01 -0.01 0.12 0.04 0.05 0.00 0.01 0.00 115 116 117 A A A Frequencies -- 1407.1132 1480.5243 1490.6075 Red. masses -- 2.1803 2.8239 3.3505 Frc consts -- 2.5434 3.6469 4.3862 IR Inten -- 79.7016 168.9475 25.4254 Raman Activ -- 11.7422 0.9623 3.5695 Depolar (P) -- 0.1909 0.7431 0.4287 Depolar (U) -- 0.3206 0.8526 0.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.06 -0.11 -0.07 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.12 0.04 0.09 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.18 0.07 -0.02 0.00 0.00 0.00 4 6 0.03 0.02 0.01 -0.05 -0.12 -0.07 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.02 -0.08 0.08 0.10 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.09 0.00 -0.04 0.00 0.00 0.00 7 6 -0.06 -0.01 0.02 0.05 0.06 0.05 0.00 0.01 0.01 8 6 0.12 0.07 -0.07 0.02 0.01 0.03 0.00 0.00 0.01 9 6 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 6 -0.02 -0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.03 -0.01 0.00 0.00 12 6 -0.06 -0.02 0.10 0.02 0.01 0.02 0.00 0.00 0.00 13 6 -0.04 -0.02 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 -0.01 0.02 -0.04 -0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 17 1 0.00 0.01 0.01 -0.04 0.11 0.11 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 0.01 0.04 0.03 0.00 0.00 0.00 19 1 -0.04 0.04 0.05 0.19 -0.19 -0.25 -0.01 0.01 0.01 20 8 0.03 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.44 0.00 0.00 0.14 0.00 0.00 0.02 22 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.07 0.03 0.04 0.04 0.02 0.02 0.01 0.00 0.00 24 1 0.16 0.00 -0.03 -0.26 0.02 -0.35 -0.01 0.00 -0.11 25 1 0.17 0.03 -0.01 -0.10 -0.42 -0.07 0.02 -0.10 -0.03 26 6 -0.13 -0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 27 1 0.58 0.26 -0.16 0.14 -0.01 -0.08 0.00 -0.02 -0.01 28 6 0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.32 -0.06 0.14 0.01 0.00 -0.01 -0.03 0.03 0.03 30 1 -0.08 -0.01 0.03 0.41 0.11 -0.10 -0.01 0.00 0.00 31 1 -0.02 -0.01 0.00 0.01 0.18 0.15 0.00 -0.01 -0.01 32 1 0.12 0.07 0.13 0.00 0.01 -0.03 0.00 0.00 0.00 33 1 -0.02 -0.01 0.05 0.04 0.02 -0.03 0.01 0.00 -0.01 34 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.12 0.08 -0.08 0.03 0.02 -0.02 0.00 0.00 0.00 36 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.16 -0.09 -0.02 39 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.11 0.05 40 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.18 0.05 0.06 41 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.12 0.15 -0.18 42 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.08 0.09 -0.11 43 6 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.06 -0.01 44 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.05 -0.15 0.13 45 1 0.01 0.01 0.00 0.01 0.00 -0.01 -0.16 -0.30 0.10 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 47 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 48 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 49 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.20 0.11 50 1 0.02 -0.02 0.03 0.00 0.00 0.00 0.17 -0.16 0.22 51 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.60 0.22 0.20 118 119 120 A A A Frequencies -- 1494.0636 1496.8189 1538.0307 Red. masses -- 1.2160 3.2684 3.3818 Frc consts -- 1.5992 4.3144 4.7133 IR Inten -- 41.2773 18.4486 64.0932 Raman Activ -- 9.1110 0.7954 0.3887 Depolar (P) -- 0.5854 0.6995 0.6844 Depolar (U) -- 0.7385 0.8232 0.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 0.03 0.03 0.01 0.19 -0.02 -0.10 2 6 -0.02 0.02 0.03 0.02 -0.01 -0.02 -0.13 -0.06 0.01 3 6 0.05 0.01 -0.02 -0.05 -0.01 0.01 0.00 0.12 0.11 4 6 -0.03 -0.03 -0.01 0.02 0.02 0.01 0.16 -0.04 -0.10 5 6 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.17 -0.13 -0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.11 0.11 7 6 0.00 -0.04 -0.06 -0.01 0.00 0.00 -0.04 0.00 0.01 8 6 0.00 0.00 0.01 -0.01 -0.01 0.20 0.01 0.00 -0.01 9 6 0.01 0.00 0.00 0.11 0.05 -0.05 -0.01 -0.01 -0.01 10 6 -0.01 0.00 0.00 -0.11 -0.05 -0.08 -0.01 0.00 0.01 11 6 -0.01 -0.01 -0.01 -0.18 -0.09 -0.13 0.00 0.00 0.02 12 6 0.01 0.00 0.00 0.17 0.08 0.02 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.06 -0.03 0.08 0.02 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 8 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 17 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.07 0.30 0.28 18 8 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.02 19 1 0.07 -0.07 -0.09 -0.06 0.05 0.07 -0.14 0.12 0.17 20 8 0.00 0.00 0.00 0.05 0.03 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.00 0.00 0.58 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 1 0.02 0.01 0.01 0.27 0.13 0.19 -0.03 -0.01 -0.02 24 1 0.07 0.00 0.68 0.02 0.00 -0.03 0.01 0.00 0.15 25 1 -0.04 0.66 0.16 0.01 -0.02 -0.01 -0.03 0.16 0.05 26 6 -0.01 0.01 0.00 0.02 0.01 -0.04 0.00 0.01 0.01 27 1 0.02 -0.05 -0.04 -0.28 -0.13 0.03 0.02 -0.02 -0.01 28 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.03 0.02 0.04 0.00 -0.02 0.00 0.01 0.01 30 1 0.08 0.04 -0.01 -0.07 -0.03 0.01 0.34 -0.02 -0.18 31 1 -0.01 0.06 0.06 0.01 -0.05 -0.05 0.25 -0.35 -0.41 32 1 0.00 0.00 -0.01 0.00 -0.01 -0.21 0.02 0.01 0.03 33 1 0.02 0.01 -0.01 0.25 0.13 -0.20 0.02 0.01 0.00 34 8 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 35 1 0.01 0.01 0.00 0.17 0.09 -0.07 -0.02 -0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 -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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.01 0.00 0.00 0.00 0.00 50 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1554.3787 1557.4830 1627.4925 Red. masses -- 3.8083 3.6737 7.1360 Frc consts -- 5.4212 5.2505 11.1363 IR Inten -- 80.1648 148.7974 184.3868 Raman Activ -- 1.5104 2.2114 18.1066 Depolar (P) -- 0.6788 0.7495 0.6756 Depolar (U) -- 0.8086 0.8568 0.8064 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 0.15 0.30 0.18 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.14 -0.11 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 0.24 0.24 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.25 -0.18 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.16 0.11 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.24 -0.22 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 8 6 0.01 0.01 0.01 -0.15 -0.08 -0.06 0.00 0.00 0.01 9 6 -0.01 0.00 -0.01 0.08 0.04 0.14 -0.01 0.00 -0.01 10 6 -0.01 0.00 0.01 0.13 0.06 -0.07 0.01 0.00 -0.01 11 6 -0.01 0.00 0.01 0.09 0.04 -0.18 0.01 0.00 0.01 12 6 0.00 0.00 -0.02 0.00 0.01 0.22 0.00 0.00 0.03 13 6 0.02 0.01 0.00 -0.20 -0.10 -0.04 0.00 0.00 -0.03 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 -0.01 0.03 0.02 0.02 -0.07 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.22 0.29 20 8 0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.01 0.01 -0.17 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 0.00 23 1 -0.02 -0.01 -0.01 0.15 0.07 0.09 -0.02 -0.01 -0.02 24 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.13 0.02 0.17 25 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.09 0.11 0.05 26 6 0.00 0.00 0.00 0.04 0.02 0.01 0.00 0.02 0.01 27 1 -0.01 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 30 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.04 -0.17 -0.12 31 1 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.22 0.17 0.25 32 1 0.03 0.01 0.02 -0.33 -0.18 -0.30 0.01 0.00 0.01 33 1 0.04 0.02 -0.01 -0.49 -0.24 0.10 -0.03 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 35 1 -0.03 -0.02 0.02 0.30 0.17 -0.17 0.02 0.01 -0.01 36 6 0.04 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 37 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.33 0.20 -0.32 -0.03 0.02 -0.02 0.00 0.00 0.00 39 6 0.13 -0.04 0.11 0.01 0.00 0.01 0.00 0.00 0.00 40 6 -0.05 0.12 -0.11 0.00 0.01 -0.01 0.00 0.00 0.00 41 6 -0.16 -0.11 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 -0.06 -0.14 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 43 6 -0.07 0.17 -0.16 -0.01 0.01 -0.01 0.01 0.00 0.00 44 6 0.21 0.07 0.08 0.02 0.01 0.01 0.00 0.00 0.00 45 1 0.04 0.45 -0.27 0.00 0.03 -0.02 0.00 -0.01 0.00 46 8 0.05 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 47 8 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 8 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.12 -0.36 0.16 -0.01 -0.03 0.01 0.00 0.00 0.00 50 1 0.10 -0.11 0.13 0.01 -0.01 0.01 0.01 0.00 0.01 51 1 -0.10 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1641.6484 1646.4304 1651.6040 Red. masses -- 6.6621 6.6957 6.5381 Frc consts -- 10.5784 10.6938 10.5079 IR Inten -- 96.1505 56.9274 81.9933 Raman Activ -- 32.2651 88.4136 9.7357 Depolar (P) -- 0.4808 0.5136 0.7210 Depolar (U) -- 0.6494 0.6786 0.8379 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 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.11 0.06 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.15 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.21 -0.11 0.14 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.19 0.09 -0.23 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 0.04 -0.21 13 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.16 -0.07 0.36 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.28 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 23 1 0.00 0.00 0.00 0.01 0.01 0.01 0.31 0.16 0.23 24 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 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 -0.02 -0.01 0.02 27 1 0.00 0.00 0.00 0.01 0.01 0.00 0.13 0.07 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.18 -0.10 -0.01 33 1 0.01 0.00 0.00 0.01 0.01 0.00 0.36 0.17 -0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.06 36 6 0.00 0.00 -0.02 -0.03 -0.03 0.06 -0.01 -0.01 0.01 37 8 -0.01 -0.01 0.02 0.03 0.02 -0.03 0.01 0.00 -0.01 38 1 -0.06 -0.13 0.05 -0.30 0.14 -0.26 0.01 0.00 0.01 39 6 -0.06 -0.11 0.05 0.23 -0.12 0.22 -0.01 0.01 -0.01 40 6 0.16 0.17 -0.04 -0.17 0.01 -0.10 0.01 0.00 0.00 41 6 0.15 0.30 -0.13 -0.18 0.13 -0.20 0.00 -0.01 0.01 42 6 -0.07 -0.28 0.15 0.09 -0.07 0.10 0.00 0.01 -0.01 43 6 -0.24 -0.28 0.05 0.27 0.01 0.15 -0.01 0.00 -0.01 44 6 0.08 0.20 -0.09 -0.28 0.07 -0.21 0.01 -0.01 0.01 45 1 0.04 0.36 -0.21 0.12 0.05 0.02 -0.01 -0.01 0.00 46 8 -0.04 -0.04 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 47 8 0.04 0.02 0.01 -0.04 0.00 -0.02 0.00 0.00 0.00 48 8 -0.01 -0.02 0.01 0.03 -0.02 0.03 0.00 0.00 0.00 49 1 0.01 0.02 -0.01 0.10 0.34 -0.16 0.00 -0.02 0.01 50 1 -0.21 0.18 -0.25 0.16 -0.14 0.19 0.00 0.00 -0.01 51 1 0.35 0.14 0.11 0.22 0.08 0.07 -0.01 -0.01 -0.01 127 128 129 A A A Frequencies -- 1655.9375 1661.9396 1735.6981 Red. masses -- 6.7951 6.7593 12.7831 Frc consts -- 10.9783 10.9998 22.6901 IR Inten -- 1.8060 258.1490 291.9426 Raman Activ -- 48.9367 26.1307 80.5344 Depolar (P) -- 0.4983 0.6615 0.1642 Depolar (U) -- 0.6652 0.7963 0.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.26 0.10 -0.03 0.01 0.00 0.00 2 6 -0.03 0.00 0.01 -0.32 -0.05 0.10 -0.01 0.00 0.00 3 6 0.02 -0.02 -0.02 0.19 -0.05 -0.13 0.01 0.00 0.00 4 6 -0.02 0.01 0.02 -0.24 -0.04 0.08 -0.01 0.00 0.00 5 6 0.04 0.00 -0.02 0.36 0.04 -0.13 0.01 0.00 0.00 6 6 -0.02 0.01 0.02 -0.19 0.04 0.12 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 8 6 0.13 0.07 0.12 0.00 0.00 -0.03 -0.01 0.00 0.01 9 6 -0.24 -0.12 -0.20 0.02 0.01 0.03 0.00 0.00 -0.01 10 6 -0.21 -0.10 -0.04 0.01 0.00 0.01 0.01 0.00 -0.01 11 6 0.28 0.14 0.09 -0.02 -0.01 -0.03 0.00 0.00 0.01 12 6 0.24 0.12 0.25 -0.02 -0.01 -0.04 -0.01 0.00 0.02 13 6 -0.17 -0.08 -0.18 0.00 0.00 0.04 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 15 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.05 0.01 0.03 0.00 0.00 0.00 17 1 0.01 -0.03 -0.03 0.09 -0.30 -0.29 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 -0.16 0.16 0.21 0.00 0.00 0.00 20 8 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.35 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 -0.05 -0.08 0.03 0.01 0.02 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 -0.05 0.00 -0.01 0.01 0.00 0.01 25 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.01 0.01 0.00 26 6 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.00 27 1 -0.03 -0.05 -0.03 0.08 0.01 -0.03 0.01 0.00 0.00 28 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 -0.01 29 1 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.10 0.02 0.05 30 1 0.03 0.01 -0.01 0.31 0.02 -0.13 0.01 0.00 0.00 31 1 0.00 -0.03 -0.02 -0.05 -0.20 -0.15 0.00 0.00 0.00 32 1 0.20 0.11 0.29 -0.05 -0.02 -0.04 0.00 0.00 -0.01 33 1 0.16 0.09 -0.16 0.00 0.00 0.02 -0.05 0.01 0.01 34 8 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.28 0.17 -0.15 -0.04 -0.02 0.02 0.01 0.03 -0.03 36 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.48 -0.35 0.55 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.21 -0.34 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.07 -0.05 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.04 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 48 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 130 131 132 A A A Frequencies -- 2990.3434 3008.3083 3047.4347 Red. masses -- 1.0838 1.0669 1.0933 Frc consts -- 5.7099 5.6888 5.9819 IR Inten -- 17.5056 18.4684 23.8489 Raman Activ -- 74.8687 182.3323 76.9597 Depolar (P) -- 0.1700 0.0577 0.4572 Depolar (U) -- 0.2907 0.1091 0.6275 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.01 -0.08 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.04 0.00 -0.03 0.33 -0.03 -0.07 0.92 -0.02 25 1 -0.02 0.04 -0.12 0.15 -0.25 0.88 -0.04 0.06 -0.28 26 6 -0.03 0.04 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.37 -0.43 0.80 0.05 -0.06 0.10 0.01 -0.01 0.01 28 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 29 1 -0.03 0.04 -0.07 -0.04 0.04 -0.08 0.09 -0.11 0.20 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 1 -0.01 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 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.00 133 134 135 A A A Frequencies -- 3072.7690 3129.8766 3165.0937 Red. masses -- 1.0870 1.0907 1.0904 Frc consts -- 6.0468 6.2950 6.4360 IR Inten -- 12.1371 16.1699 3.4396 Raman Activ -- 59.6464 161.3532 70.9883 Depolar (P) -- 0.2649 0.2971 0.2157 Depolar (U) -- 0.4189 0.4581 0.3548 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 6 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.03 -0.03 0.15 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.04 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.36 -0.43 0.77 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.87 0.49 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 -0.08 -0.01 -0.04 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.87 0.11 0.46 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3167.3226 3200.3323 3200.5375 Red. masses -- 1.0909 1.0905 1.0921 Frc consts -- 6.4478 6.5808 6.5908 IR Inten -- 1.4904 0.4461 0.1265 Raman Activ -- 45.5851 55.8277 81.4270 Depolar (P) -- 0.2460 0.2432 0.3092 Depolar (U) -- 0.3949 0.3913 0.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.05 0.03 -0.06 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.01 0.03 0.03 0.12 0.79 0.59 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 -0.62 -0.30 0.71 0.03 0.01 -0.03 33 1 0.22 0.11 0.96 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.00 139 140 141 A A A Frequencies -- 3200.7630 3744.7004 3745.4015 Red. masses -- 1.0915 1.0655 1.0656 Frc consts -- 6.5887 8.8033 8.8071 IR Inten -- 0.8635 107.6856 127.2046 Raman Activ -- 45.0726 82.4821 105.5573 Depolar (P) -- 0.2720 0.2918 0.2219 Depolar (U) -- 0.4277 0.4518 0.3631 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.88 0.42 0.09 0.13 0.06 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.07 0.02 -0.09 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.01 0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 0.59 0.77 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.04 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.01 0.00 -0.03 -0.03 0.01 51 1 0.00 0.00 0.00 -0.02 0.11 -0.09 0.16 -0.75 0.62 142 143 144 A A A Frequencies -- 3749.6868 3753.6066 3782.2258 Red. masses -- 1.0655 1.0657 1.0665 Frc consts -- 8.8268 8.8465 8.9885 IR Inten -- 111.6584 122.0998 77.6363 Raman Activ -- 85.2638 96.5309 83.7500 Depolar (P) -- 0.2804 0.2707 0.2302 Depolar (U) -- 0.4380 0.4261 0.3743 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.57 -0.21 0.79 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 1 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 -0.01 -0.03 -0.06 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.43 0.89 36 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 48 8 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 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 0.00 0.66 0.74 -0.13 0.00 0.00 0.00 51 1 0.00 0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3791.1036 3792.7141 3802.5461 Red. masses -- 1.0662 1.0662 1.0666 Frc consts -- 9.0287 9.0365 9.0863 IR Inten -- 43.1866 98.1764 70.9780 Raman Activ -- 121.5397 210.5351 77.4253 Depolar (P) -- 0.3857 0.2377 0.2443 Depolar (U) -- 0.5566 0.3841 0.3926 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.01 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 17 1 -0.24 -0.11 0.02 0.88 0.39 -0.06 0.00 0.00 0.00 18 8 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.79 0.53 0.10 0.22 0.15 0.03 0.00 0.00 0.00 20 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.03 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.04 0.46 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 0.00 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 46 has atomic number 8 and mass 15.99491 Atom 47 has atomic number 8 and mass 15.99491 Atom 48 has atomic number 8 and mass 15.99491 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 Molecular mass: 458.08491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.99992 0.01252 0.00168 Y -0.01252 0.99992 -0.00236 Z -0.00171 0.00234 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00676 0.00454 0.00334 Rotational constants (GHZ): 0.14095 0.09455 0.06959 Zero-point vibrational energy 990123.0 (Joules/Mol) 236.64508 (Kcal/Mol) Warning -- explicit consideration of 54 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.50 45.38 58.63 64.43 69.58 (Kelvin) 76.05 95.76 141.71 180.17 194.37 221.32 236.32 245.40 264.25 295.39 301.67 328.63 351.13 369.62 380.91 384.70 420.22 426.85 428.59 432.07 440.06 455.08 469.31 479.50 490.31 491.78 511.52 516.03 536.29 564.09 599.04 601.55 609.91 630.21 685.21 689.99 696.67 717.60 732.78 744.93 753.06 773.18 784.71 799.71 842.59 844.31 851.65 865.94 887.33 893.57 915.36 932.96 948.83 962.46 1001.40 1006.21 1017.17 1029.96 1059.29 1066.05 1116.48 1121.48 1148.92 1181.66 1192.12 1198.87 1203.40 1253.13 1267.18 1282.40 1341.65 1425.54 1446.50 1476.92 1488.57 1500.52 1515.42 1527.83 1557.44 1582.83 1598.39 1661.02 1671.71 1696.97 1712.42 1713.09 1725.98 1728.47 1737.03 1737.30 1753.25 1790.52 1792.22 1798.67 1809.45 1861.55 1876.40 1884.44 1907.45 1916.65 1927.17 1937.84 1953.09 1970.78 1977.35 1985.26 1994.66 1997.96 2005.70 2024.52 2130.14 2144.65 2149.62 2153.59 2212.88 2236.40 2240.87 2341.60 2361.96 2368.84 2376.29 2382.52 2391.16 2497.28 4302.43 4328.28 4384.57 4421.02 4503.19 4553.86 4557.07 4604.56 4604.85 4605.18 5387.78 5388.79 5394.96 5400.60 5441.77 5454.55 5456.86 5471.01 Zero-point correction= 0.377118 (Hartree/Particle) Thermal correction to Energy= 0.406235 Thermal correction to Enthalpy= 0.407179 Thermal correction to Gibbs Free Energy= 0.318472 Sum of electronic and zero-point Energies= -1676.696765 Sum of electronic and thermal Energies= -1676.667648 Sum of electronic and thermal Enthalpies= -1676.666704 Sum of electronic and thermal Free Energies= -1676.755410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 254.916 115.938 186.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.255 Rotational 0.889 2.981 37.092 Vibrational 253.139 109.976 105.353 Vibration 1 0.593 1.985 6.392 Vibration 2 0.594 1.983 5.730 Vibration 3 0.594 1.981 5.222 Vibration 4 0.595 1.979 5.036 Vibration 5 0.595 1.978 4.883 Vibration 6 0.596 1.976 4.708 Vibration 7 0.598 1.970 4.253 Vibration 8 0.604 1.950 3.484 Vibration 9 0.610 1.928 3.018 Vibration 10 0.613 1.918 2.872 Vibration 11 0.619 1.898 2.624 Vibration 12 0.623 1.886 2.500 Vibration 13 0.626 1.879 2.429 Vibration 14 0.631 1.862 2.291 Vibration 15 0.640 1.832 2.085 Vibration 16 0.642 1.826 2.047 Vibration 17 0.651 1.798 1.891 Vibration 18 0.659 1.773 1.773 Vibration 19 0.666 1.751 1.683 Vibration 20 0.671 1.738 1.630 Vibration 21 0.672 1.733 1.613 Vibration 22 0.687 1.689 1.462 Vibration 23 0.690 1.680 1.436 Vibration 24 0.691 1.678 1.429 Vibration 25 0.693 1.673 1.415 Vibration 26 0.696 1.663 1.385 Vibration 27 0.703 1.643 1.329 Vibration 28 0.710 1.623 1.279 Vibration 29 0.715 1.609 1.244 Vibration 30 0.720 1.594 1.208 Vibration 31 0.721 1.592 1.204 Vibration 32 0.731 1.564 1.142 Vibration 33 0.733 1.557 1.128 Vibration 34 0.744 1.528 1.069 Vibration 35 0.760 1.487 0.992 Vibration 36 0.780 1.435 0.904 Vibration 37 0.781 1.431 0.898 Vibration 38 0.786 1.418 0.879 Vibration 39 0.798 1.387 0.833 Vibration 40 0.833 1.303 0.720 Vibration 41 0.836 1.295 0.711 Vibration 42 0.840 1.285 0.699 Vibration 43 0.854 1.253 0.661 Vibration 44 0.864 1.229 0.635 Vibration 45 0.873 1.211 0.615 Vibration 46 0.878 1.198 0.602 Vibration 47 0.892 1.167 0.571 Vibration 48 0.901 1.150 0.554 Vibration 49 0.911 1.127 0.532 Vibration 50 0.943 1.062 0.475 Vibration 51 0.944 1.060 0.473 Vibration 52 0.949 1.049 0.464 Vibration 53 0.960 1.028 0.446 Vibration 54 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.326066-146 -146.486694 -337.298079 Total V=0 0.944392D+27 26.975152 62.112583 Vib (Bot) 0.296895-162 -162.527397 -374.233161 Vib (Bot) 1 0.916818D+01 0.962283 2.215738 Vib (Bot) 2 0.656342D+01 0.817130 1.881512 Vib (Bot) 3 0.507727D+01 0.705630 1.624774 Vib (Bot) 4 0.461862D+01 0.664512 1.530096 Vib (Bot) 5 0.427534D+01 0.630971 1.452864 Vib (Bot) 6 0.390992D+01 0.592168 1.363517 Vib (Bot) 7 0.310029D+01 0.491403 1.131496 Vib (Bot) 8 0.208434D+01 0.318969 0.734454 Vib (Bot) 9 0.162996D+01 0.212176 0.488553 Vib (Bot) 10 0.150706D+01 0.178132 0.410164 Vib (Bot) 11 0.131671D+01 0.119490 0.275135 Vib (Bot) 12 0.122921D+01 0.089627 0.206375 Vib (Bot) 13 0.118133D+01 0.072370 0.166637 Vib (Bot) 14 0.109218D+01 0.038296 0.088179 Vib (Bot) 15 0.969213D+00 -0.013581 -0.031271 Vib (Bot) 16 0.947398D+00 -0.023468 -0.054036 Vib (Bot) 17 0.862889D+00 -0.064045 -0.147469 Vib (Bot) 18 0.801966D+00 -0.095844 -0.220689 Vib (Bot) 19 0.757217D+00 -0.120780 -0.278105 Vib (Bot) 20 0.731927D+00 -0.135532 -0.312074 Vib (Bot) 21 0.723753D+00 -0.140409 -0.323304 Vib (Bot) 22 0.654015D+00 -0.184412 -0.424625 Vib (Bot) 23 0.642214D+00 -0.192320 -0.442834 Vib (Bot) 24 0.639186D+00 -0.194373 -0.447560 Vib (Bot) 25 0.633172D+00 -0.198478 -0.457013 Vib (Bot) 26 0.619721D+00 -0.207804 -0.478485 Vib (Bot) 27 0.595637D+00 -0.225018 -0.518124 Vib (Bot) 28 0.574159D+00 -0.240967 -0.554848 Vib (Bot) 29 0.559516D+00 -0.252187 -0.580682 Vib (Bot) 30 0.544612D+00 -0.263913 -0.607682 Vib (Bot) 31 0.542628D+00 -0.265498 -0.611332 Vib (Bot) 32 0.517078D+00 -0.286444 -0.659562 Vib (Bot) 33 0.511501D+00 -0.291154 -0.670406 Vib (Bot) 34 0.487522D+00 -0.312006 -0.718420 Vib (Bot) 35 0.457241D+00 -0.339855 -0.782546 Vib (Bot) 36 0.422906D+00 -0.373756 -0.860606 Vib (Bot) 37 0.420577D+00 -0.376155 -0.866128 Vib (Bot) 38 0.412970D+00 -0.384082 -0.884381 Vib (Bot) 39 0.395292D+00 -0.403082 -0.928131 Vib (Bot) 40 0.352303D+00 -0.453083 -1.043263 Vib (Bot) 41 0.348871D+00 -0.457336 -1.053054 Vib (Bot) 42 0.344150D+00 -0.463253 -1.066678 Vib (Bot) 43 0.329888D+00 -0.481633 -1.109001 Vib (Bot) 44 0.320023D+00 -0.494819 -1.139363 Vib (Bot) 45 0.312403D+00 -0.505285 -1.163462 Vib (Bot) 46 0.307432D+00 -0.512252 -1.179503 Vib (Bot) 47 0.295552D+00 -0.529366 -1.218911 Vib (Bot) 48 0.289006D+00 -0.539093 -1.241307 Vib (Bot) 49 0.280758D+00 -0.551668 -1.270262 Vib (Bot) 50 0.258731D+00 -0.587151 -1.351965 Vib (Bot) 51 0.257892D+00 -0.588561 -1.355213 Vib (Bot) 52 0.254351D+00 -0.594566 -1.369039 Vib (Bot) 53 0.247621D+00 -0.606212 -1.395854 Vib (Bot) 54 0.237943D+00 -0.623526 -1.435723 Vib (V=0) 0.859904D+11 10.934450 25.177502 Vib (V=0) 1 0.968180D+01 0.985956 2.270248 Vib (V=0) 2 0.708244D+01 0.850183 1.957618 Vib (V=0) 3 0.560183D+01 0.748330 1.723094 Vib (V=0) 4 0.514560D+01 0.711436 1.638143 Vib (V=0) 5 0.480448D+01 0.681646 1.569548 Vib (V=0) 6 0.444176D+01 0.647555 1.491051 Vib (V=0) 7 0.364035D+01 0.561143 1.292080 Vib (V=0) 8 0.264348D+01 0.422175 0.972094 Vib (V=0) 9 0.220492D+01 0.343393 0.790691 Vib (V=0) 10 0.208784D+01 0.319698 0.736131 Vib (V=0) 11 0.190845D+01 0.280680 0.646290 Vib (V=0) 12 0.182701D+01 0.261742 0.602683 Vib (V=0) 13 0.178278D+01 0.251098 0.578175 Vib (V=0) 14 0.170119D+01 0.230754 0.531330 Vib (V=0) 15 0.159058D+01 0.201557 0.464101 Vib (V=0) 16 0.157124D+01 0.196243 0.451867 Vib (V=0) 17 0.149729D+01 0.175305 0.403654 Vib (V=0) 18 0.144507D+01 0.159888 0.368155 Vib (V=0) 19 0.140740D+01 0.148418 0.341745 Vib (V=0) 20 0.138641D+01 0.141891 0.326716 Vib (V=0) 21 0.137967D+01 0.139775 0.321844 Vib (V=0) 22 0.132325D+01 0.121641 0.280088 Vib (V=0) 23 0.131390D+01 0.118563 0.273002 Vib (V=0) 24 0.131152D+01 0.117774 0.271184 Vib (V=0) 25 0.130679D+01 0.116205 0.267572 Vib (V=0) 26 0.129628D+01 0.112697 0.259495 Vib (V=0) 27 0.127768D+01 0.106421 0.245045 Vib (V=0) 28 0.126135D+01 0.100837 0.232185 Vib (V=0) 29 0.125037D+01 0.097039 0.223441 Vib (V=0) 30 0.123933D+01 0.093185 0.214567 Vib (V=0) 31 0.123787D+01 0.092673 0.213388 Vib (V=0) 32 0.121928D+01 0.086105 0.198264 Vib (V=0) 33 0.121529D+01 0.084678 0.194979 Vib (V=0) 34 0.119834D+01 0.078580 0.180937 Vib (V=0) 35 0.117755D+01 0.070978 0.163433 Vib (V=0) 36 0.115487D+01 0.062532 0.143984 Vib (V=0) 37 0.115336D+01 0.061966 0.142683 Vib (V=0) 38 0.114849D+01 0.060129 0.138451 Vib (V=0) 39 0.113738D+01 0.055906 0.128729 Vib (V=0) 40 0.111165D+01 0.045969 0.105847 Vib (V=0) 41 0.110968D+01 0.045198 0.104072 Vib (V=0) 42 0.110699D+01 0.044144 0.101646 Vib (V=0) 43 0.109902D+01 0.041006 0.094420 Vib (V=0) 44 0.109365D+01 0.038876 0.089516 Vib (V=0) 45 0.108957D+01 0.037256 0.085785 Vib (V=0) 46 0.108695D+01 0.036211 0.083379 Vib (V=0) 47 0.108082D+01 0.033753 0.077719 Vib (V=0) 48 0.107752D+01 0.032424 0.074658 Vib (V=0) 49 0.107343D+01 0.030775 0.070862 Vib (V=0) 50 0.106298D+01 0.026523 0.061072 Vib (V=0) 51 0.106259D+01 0.026366 0.060710 Vib (V=0) 52 0.106098D+01 0.025706 0.059190 Vib (V=0) 53 0.105796D+01 0.024468 0.056340 Vib (V=0) 54 0.105373D+01 0.022729 0.052336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.385367D+09 8.585874 19.769706 Rotational 0.284989D+08 7.454828 17.165376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002607887 0.000023635 -0.001169977 2 6 0.000219988 0.001938651 0.001699400 3 6 -0.000386555 0.000210040 -0.000268582 4 6 0.001951827 -0.001294542 -0.001866599 5 6 0.001745601 0.001998650 0.001146880 6 6 -0.002732214 -0.001354799 0.000153545 7 6 0.000208893 0.000173159 0.000143488 8 6 -0.002058035 -0.000552617 -0.000192713 9 6 -0.000659584 -0.000354607 0.002103638 10 6 -0.000019639 -0.000067339 -0.002057606 11 6 -0.000688144 -0.000479201 -0.001382626 12 6 0.000518228 0.000602981 0.001130174 13 6 -0.000001811 0.000173537 0.001219604 14 8 -0.000195656 0.000271557 -0.000616905 15 8 0.001542847 0.000864916 0.000396260 16 8 0.001318781 -0.000862632 -0.001337202 17 1 -0.002955923 -0.002420017 -0.000784320 18 8 -0.000041317 0.001587516 0.001374288 19 1 -0.003853949 -0.001162184 0.000718740 20 8 -0.001543048 -0.000734676 0.001089206 21 1 0.003238626 0.001553134 0.002335753 22 8 -0.000893305 -0.000335854 0.001647839 23 1 0.003419984 0.001506441 -0.002016759 24 1 0.000262149 -0.001171194 -0.000140085 25 1 -0.000368278 0.000202383 -0.001262917 26 6 0.000408284 0.000035580 -0.000067862 27 1 -0.000573970 0.000555711 -0.001044363 28 6 -0.000790365 0.000010994 -0.000060709 29 1 0.000594598 -0.000618289 0.001009245 30 1 0.000172179 0.001214438 0.000898190 31 1 -0.001093732 -0.000607609 -0.000027347 32 1 -0.001010642 -0.000558626 0.001087595 33 1 -0.000499896 0.000279340 -0.001314594 34 8 0.000718626 0.001064782 0.001340976 35 1 0.000501021 -0.000784052 -0.004067515 36 6 -0.009053754 -0.004493683 0.008784363 37 8 0.009064480 0.004611450 -0.009468805 38 1 0.000894778 0.001275821 -0.000285193 39 6 0.001729187 0.001789574 0.000066456 40 6 0.000016221 0.000631005 -0.001325474 41 6 -0.001197702 0.000205118 -0.000701545 42 6 -0.002151579 -0.000585723 -0.000989179 43 6 0.001071034 0.000280114 0.000427356 44 6 0.001304042 0.000160332 0.000918863 45 1 -0.001167443 -0.000189924 -0.000569433 46 8 0.000715396 0.001685942 -0.000798096 47 8 0.001328664 0.001277979 -0.000138322 48 8 0.001124952 -0.000528254 0.000937920 49 1 -0.003634698 -0.001382164 -0.001165713 50 1 -0.001463452 -0.003564761 0.001646838 51 1 0.002356414 -0.002082031 0.002843822 ------------------------------------------------------------------- Cartesian Forces: Max 0.009468805 RMS 0.002054499 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.002608( 1) 0.000024( 52) -0.001170( 103) 2 C 0.000220( 2) 0.001939( 53) 0.001699( 104) 3 C -0.000387( 3) 0.000210( 54) -0.000269( 105) 4 C 0.001952( 4) -0.001295( 55) -0.001867( 106) 5 C 0.001746( 5) 0.001999( 56) 0.001147( 107) 6 C -0.002732( 6) -0.001355( 57) 0.000154( 108) 7 C 0.000209( 7) 0.000173( 58) 0.000143( 109) 8 C -0.002058( 8) -0.000553( 59) -0.000193( 110) 9 C -0.000660( 9) -0.000355( 60) 0.002104( 111) 10 C -0.000020( 10) -0.000067( 61) -0.002058( 112) 11 C -0.000688( 11) -0.000479( 62) -0.001383( 113) 12 C 0.000518( 12) 0.000603( 63) 0.001130( 114) 13 C -0.000002( 13) 0.000174( 64) 0.001220( 115) 14 O -0.000196( 14) 0.000272( 65) -0.000617( 116) 15 O 0.001543( 15) 0.000865( 66) 0.000396( 117) 16 O 0.001319( 16) -0.000863( 67) -0.001337( 118) 17 H -0.002956( 17) -0.002420( 68) -0.000784( 119) 18 O -0.000041( 18) 0.001588( 69) 0.001374( 120) 19 H -0.003854( 19) -0.001162( 70) 0.000719( 121) 20 O -0.001543( 20) -0.000735( 71) 0.001089( 122) 21 H 0.003239( 21) 0.001553( 72) 0.002336( 123) 22 O -0.000893( 22) -0.000336( 73) 0.001648( 124) 23 H 0.003420( 23) 0.001506( 74) -0.002017( 125) 24 H 0.000262( 24) -0.001171( 75) -0.000140( 126) 25 H -0.000368( 25) 0.000202( 76) -0.001263( 127) 26 C 0.000408( 26) 0.000036( 77) -0.000068( 128) 27 H -0.000574( 27) 0.000556( 78) -0.001044( 129) 28 C -0.000790( 28) 0.000011( 79) -0.000061( 130) 29 H 0.000595( 29) -0.000618( 80) 0.001009( 131) 30 H 0.000172( 30) 0.001214( 81) 0.000898( 132) 31 H -0.001094( 31) -0.000608( 82) -0.000027( 133) 32 H -0.001011( 32) -0.000559( 83) 0.001088( 134) 33 H -0.000500( 33) 0.000279( 84) -0.001315( 135) 34 O 0.000719( 34) 0.001065( 85) 0.001341( 136) 35 H 0.000501( 35) -0.000784( 86) -0.004068( 137) 36 C -0.009054( 36) -0.004494( 87) 0.008784( 138) 37 O 0.009064( 37) 0.004611( 88) -0.009469( 139) 38 H 0.000895( 38) 0.001276( 89) -0.000285( 140) 39 C 0.001729( 39) 0.001790( 90) 0.000066( 141) 40 C 0.000016( 40) 0.000631( 91) -0.001325( 142) 41 C -0.001198( 41) 0.000205( 92) -0.000702( 143) 42 C -0.002152( 42) -0.000586( 93) -0.000989( 144) 43 C 0.001071( 43) 0.000280( 94) 0.000427( 145) 44 C 0.001304( 44) 0.000160( 95) 0.000919( 146) 45 H -0.001167( 45) -0.000190( 96) -0.000569( 147) 46 O 0.000715( 46) 0.001686( 97) -0.000798( 148) 47 O 0.001329( 47) 0.001278( 98) -0.000138( 149) 48 O 0.001125( 48) -0.000528( 99) 0.000938( 150) 49 H -0.003635( 49) -0.001382( 100) -0.001166( 151) 50 H -0.001463( 50) -0.003565( 101) 0.001647( 152) 51 H 0.002356( 51) -0.002082( 102) 0.002844( 153) ------------------------------------------------------------------------ Internal Forces: Max 0.009468805 RMS 0.002054499 Leave Link 716 at Fri Jun 20 18:10:42 2008, MaxMem= 6442450944 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00017 0.00030 0.00045 0.00054 0.00063 Eigenvalues --- 0.00086 0.00127 0.00281 0.00309 0.00411 Eigenvalues --- 0.00453 0.00502 0.00522 0.00588 0.00709 Eigenvalues --- 0.00751 0.00874 0.00971 0.01040 0.01071 Eigenvalues --- 0.01118 0.01187 0.01361 0.01496 0.01563 Eigenvalues --- 0.01608 0.01682 0.01794 0.01818 0.01847 Eigenvalues --- 0.01936 0.02068 0.02129 0.02311 0.02575 Eigenvalues --- 0.02634 0.02763 0.03108 0.03223 0.03431 Eigenvalues --- 0.03473 0.03620 0.03877 0.04318 0.04378 Eigenvalues --- 0.04613 0.04998 0.05182 0.05865 0.05907 Eigenvalues --- 0.06069 0.06378 0.06899 0.07474 0.07556 Eigenvalues --- 0.07629 0.07712 0.08168 0.08187 0.08412 Eigenvalues --- 0.08460 0.08704 0.09002 0.09473 0.10040 Eigenvalues --- 0.10194 0.11579 0.12386 0.13615 0.14001 Eigenvalues --- 0.14325 0.15128 0.15217 0.15907 0.16615 Eigenvalues --- 0.16893 0.17904 0.18577 0.19375 0.19621 Eigenvalues --- 0.19850 0.20310 0.21493 0.21632 0.21867 Eigenvalues --- 0.22179 0.22623 0.23351 0.23593 0.25736 Eigenvalues --- 0.26543 0.27223 0.29888 0.30421 0.30945 Eigenvalues --- 0.32902 0.36740 0.41731 0.42500 0.48157 Eigenvalues --- 0.49114 0.49199 0.51294 0.55523 0.56658 Eigenvalues --- 0.58319 0.60840 0.62256 0.64919 0.65790 Eigenvalues --- 0.65909 0.68843 0.70369 0.72043 0.76534 Eigenvalues --- 0.78942 0.81032 0.81066 0.81503 0.83451 Eigenvalues --- 0.84246 0.86067 0.90736 0.90899 0.91836 Eigenvalues --- 0.92812 0.99384 0.99597 1.00725 1.01860 Eigenvalues --- 1.02179 1.02321 1.08318 1.09071 1.10937 Eigenvalues --- 1.12454 1.13394 1.13776 1.14135 1.15669 Eigenvalues --- 1.23239 1.24410 1.24504 1.24751 1.26001 Eigenvalues --- 1.27693 1.53377 Quadratic step=5.281D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.561D-04. Angle between NR and scaled steps= 17.76 degrees. Angle between quadratic step and forces= 78.02 degrees. Linear search not attempted -- first point. TrRot= -0.000179 -0.001676 -0.000892 -1.582623 0.000400 1.582904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 10.27139 0.00261 0.00000 -0.00379 -0.00367 10.26772 Y1 -1.04273 0.00002 0.00000 0.00190 0.00396 -1.03876 Z1 -2.12140 -0.00117 0.00000 0.00347 0.00221 -2.11920 X2 7.99253 0.00022 0.00000 -0.00266 -0.00217 7.99036 Y2 -2.35457 0.00194 0.00000 0.01083 0.01228 -2.34229 Z2 -2.17168 0.00170 0.00000 -0.00059 -0.00238 -2.17406 X3 6.03135 -0.00039 0.00000 -0.00455 -0.00429 6.02707 Y3 -1.55097 0.00021 0.00000 0.00556 0.00582 -1.54515 Z3 -0.59455 -0.00027 0.00000 -0.01051 -0.01200 -0.60655 X4 6.27381 0.00195 0.00000 -0.00274 -0.00308 6.27073 Y4 0.53208 -0.00129 0.00000 -0.00413 -0.00445 0.52764 Z4 1.02493 -0.00187 0.00000 -0.00960 -0.01025 1.01468 X5 8.60268 0.00175 0.00000 -0.00716 -0.00785 8.59483 Y5 1.79327 0.00200 0.00000 -0.00560 -0.00527 1.78800 Z5 1.02591 0.00115 0.00000 0.00347 0.00334 1.02925 X6 10.60546 -0.00273 0.00000 -0.01167 -0.01214 10.59332 Y6 1.04046 -0.00135 0.00000 -0.00701 -0.00550 1.03496 Z6 -0.52016 0.00015 0.00000 0.00855 0.00812 -0.51204 X7 4.10850 0.00021 0.00000 -0.00306 -0.00364 4.10486 Y7 1.38838 0.00017 0.00000 0.00057 -0.00102 1.38737 Z7 2.67228 0.00014 0.00000 -0.01654 -0.01686 2.65543 X8 -0.38055 -0.00206 0.00000 0.00601 0.00695 -0.37360 Y8 -3.98929 -0.00055 0.00000 0.00593 0.00397 -3.98532 Z8 0.44239 -0.00019 0.00000 -0.00358 -0.00607 0.43632 X9 -1.00030 -0.00066 0.00000 0.01922 0.02026 -0.98004 Y9 -4.27500 -0.00035 0.00000 -0.02408 -0.02518 -4.30019 Z9 -2.11261 0.00210 0.00000 0.00402 0.00140 -2.11121 X10 -2.03768 -0.00002 0.00000 -0.00012 0.00104 -2.03664 Y10 -4.85731 -0.00007 0.00000 0.03699 0.03381 -4.82350 Z10 2.31562 -0.00206 0.00000 -0.00483 -0.00766 2.30796 X11 -3.28065 -0.00069 0.00000 0.02370 0.02506 -3.25559 Y11 -5.41471 -0.00048 0.00000 -0.02083 -0.02231 -5.43702 Z11 -2.79007 -0.00138 0.00000 0.00452 0.00144 -2.78863 X12 -4.33750 0.00052 0.00000 0.00341 0.00488 -4.33263 Y12 -5.93121 0.00060 0.00000 0.04049 0.03694 -5.89427 Z12 1.62053 0.00113 0.00000 0.00091 -0.00236 1.61817 X13 -4.96252 0.00000 0.00000 0.01694 0.01852 -4.94400 Y13 -6.23407 0.00017 0.00000 0.01157 0.00887 -6.22521 Z13 -0.92315 0.00122 0.00000 0.00652 0.00312 -0.92003 X14 -0.12930 -0.00020 0.00000 0.00047 0.00015 -0.12915 Y14 0.42387 0.00027 0.00000 0.00244 -0.00083 0.42304 Z14 3.90859 -0.00062 0.00000 -0.01325 -0.01397 3.89463 X15 3.82302 0.00154 0.00000 0.00028 0.00091 3.82394 Y15 -2.88711 0.00086 0.00000 0.00885 0.00856 -2.87856 Z15 -0.76566 0.00040 0.00000 -0.01466 -0.01669 -0.78235 X16 8.80349 0.00132 0.00000 -0.01233 -0.01360 8.78989 Y16 3.83081 -0.00086 0.00000 -0.01438 -0.01463 3.81618 Z16 2.62388 -0.00134 0.00000 0.00080 0.00147 2.62536 X17 10.47074 -0.00296 0.00000 -0.01578 -0.01725 10.45350 Y17 4.56165 -0.00242 0.00000 -0.02571 -0.02543 4.53622 Z17 2.49393 -0.00078 0.00000 -0.01492 -0.01394 2.47999 X18 12.15508 -0.00004 0.00000 -0.00710 -0.00673 12.14835 Y18 -1.88450 0.00159 0.00000 0.00670 0.00992 -1.87458 Z18 -3.68493 0.00137 0.00000 0.01196 0.01038 -3.67455 X19 13.65262 -0.00385 0.00000 -0.02408 -0.02401 13.62861 Y19 -0.86307 -0.00116 0.00000 0.01498 0.01852 -0.84455 Z19 -3.47331 0.00072 0.00000 0.03342 0.03226 -3.44106 X20 -3.87459 -0.00154 0.00000 0.02542 0.02688 -3.84771 Y20 -5.69934 -0.00073 0.00000 -0.04788 -0.04853 -5.74787 Z20 -5.28572 0.00109 0.00000 0.01417 0.01096 -5.27476 X21 -5.52175 0.00324 0.00000 0.02427 0.02595 -5.49580 Y21 -6.49105 0.00155 0.00000 -0.03614 -0.03722 -6.52826 Z21 -5.40873 0.00234 0.00000 0.05269 0.04916 -5.35957 X22 -7.20112 -0.00089 0.00000 0.01607 0.01795 -7.18316 Y22 -7.30082 -0.00034 0.00000 0.01527 0.01225 -7.28857 Z22 -1.68958 0.00165 0.00000 0.01418 0.01034 -1.67925 X23 -8.21007 0.00342 0.00000 0.03019 0.03216 -8.17791 Y23 -7.66819 0.00151 0.00000 0.05818 0.05427 -7.61391 Z23 -0.20576 -0.00202 0.00000 0.02618 0.02220 -0.18356 X24 3.96327 0.00026 0.00000 0.00212 0.00096 3.96423 Y24 3.45260 -0.00117 0.00000 -0.00252 -0.00413 3.44848 Z24 2.64643 -0.00014 0.00000 -0.02349 -0.02298 2.62345 X25 4.43185 -0.00037 0.00000 -0.00823 -0.00868 4.42317 Y25 0.86383 0.00020 0.00000 0.00593 0.00364 0.86747 Z25 4.65370 -0.00126 0.00000 -0.01826 -0.01878 4.63492 X26 2.01364 0.00041 0.00000 0.00498 0.00554 2.01918 Y26 -2.64467 0.00004 0.00000 0.00578 0.00418 -2.64048 Z26 1.24326 -0.00007 0.00000 -0.01312 -0.01505 1.22820 X27 2.78587 -0.00057 0.00000 0.00834 0.00915 2.79502 Y27 -3.54378 0.00056 0.00000 0.00834 0.00627 -3.53751 Z27 2.94982 -0.00104 0.00000 -0.01787 -0.02017 2.92966 X28 1.62235 -0.00079 0.00000 -0.00162 -0.00186 1.62049 Y28 0.19699 0.00001 0.00000 0.00092 -0.00102 0.19596 Z28 1.82749 -0.00006 0.00000 -0.01098 -0.01178 1.81571 X29 0.86728 0.00059 0.00000 0.00065 0.00016 0.86744 Y29 1.10914 -0.00062 0.00000 -0.00380 -0.00528 1.10387 Z29 0.13467 0.00101 0.00000 -0.01003 -0.01047 0.12420 X30 7.73957 0.00017 0.00000 -0.00138 -0.00043 7.73914 Y30 -3.97574 0.00121 0.00000 0.01635 0.01821 -3.95753 Z30 -3.39507 0.00090 0.00000 -0.00190 -0.00434 -3.39942 X31 12.39239 -0.00109 0.00000 -0.01332 -0.01408 12.37832 Y31 2.05728 -0.00061 0.00000 -0.00967 -0.00768 2.04960 Z31 -0.47905 -0.00003 0.00000 0.01454 0.01452 -0.46452 X32 0.27546 -0.00101 0.00000 0.02602 0.02690 0.30236 Y32 -3.65081 -0.00056 0.00000 -0.04736 -0.04751 -3.69833 Z32 -3.58621 0.00109 0.00000 0.00585 0.00348 -3.58273 X33 -1.58625 -0.00050 0.00000 -0.01698 -0.01590 -1.60215 Y33 -4.62395 0.00028 0.00000 0.07584 0.07200 -4.55195 Z33 4.30277 -0.00131 0.00000 -0.00959 -0.01231 4.29046 X34 -6.12817 0.00072 0.00000 -0.00805 -0.00636 -6.13453 Y34 -6.77428 0.00106 0.00000 0.07533 0.07060 -6.70369 Z34 3.31611 0.00134 0.00000 0.00018 -0.00342 3.31269 X35 -5.88154 0.00050 0.00000 -0.02301 -0.02157 -5.90311 Y35 -5.96355 -0.00078 0.00000 0.14066 0.13536 -5.82819 Z35 4.93495 -0.00407 0.00000 -0.03808 -0.04133 4.89362 X36 -2.60989 -0.00905 0.00000 -0.01183 -0.01233 -2.62222 Y36 1.10638 -0.00449 0.00000 -0.03313 -0.03700 1.06937 Z36 3.66137 0.00878 0.00000 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 9 hours 51 minutes 16.5 seconds. File lengths (MBytes): RWF= 3015 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 03 at Fri Jun 20 18:10:46 2008.