Entering Gaussian System, Link 0=g03 Input=b0005.gjf Output=b0005.log Initial command: l1.exe .\gxx.inp b0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=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=3,28=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=1,6=6,7=1,11=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; --------------------------------- 1,2,3,4,5,6-Hexachlorocyclohexene --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25357 -0.37881 -0.77039 C -1.26822 -0.32691 0.77034 C 0.10565 -0.37824 1.46765 C 1.25357 0.37879 0.77036 C 1.2682 0.32691 -0.77037 C -0.10568 0.37826 -1.46767 H -2.20047 0.00936 -1.14 Cl -1.24794 -2.12353 -1.31697 Cl -2.16778 1.16838 1.31601 H -1.87693 -1.14935 1.14053 H -0.00287 0.00922 2.47864 Cl 0.59378 -2.12305 1.71386 Cl 1.24805 2.12349 1.31697 H 2.20046 -0.00945 1.13995 H 1.87692 1.14935 -1.14055 Cl 2.16775 -1.16838 -1.31608 Cl -0.59383 2.12308 -1.71376 H 0.00283 -0.00913 -2.47868 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 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. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253572 -0.378812 -0.770386 2 6 0 -1.268222 -0.326907 0.770337 3 6 0 0.105651 -0.378238 1.467653 4 6 0 1.253574 0.378787 0.770357 5 6 0 1.268203 0.326908 -0.770368 6 6 0 -0.105676 0.378261 -1.467666 7 1 0 -2.200474 0.009363 -1.139999 8 17 0 -1.247943 -2.123531 -1.316967 9 17 0 -2.167784 1.168379 1.316012 10 1 0 -1.876933 -1.149352 1.140525 11 1 0 -0.002867 0.009216 2.478641 12 17 0 0.593776 -2.123049 1.713862 13 17 0 1.248054 2.123495 1.316969 14 1 0 2.200459 -0.009450 1.139946 15 1 0 1.876916 1.149354 -1.140550 16 17 0 2.167746 -1.168376 -1.316083 17 17 0 -0.593830 2.123082 -1.713761 18 1 0 0.002828 -0.009130 -2.478679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541666 0.000000 3 C 2.618454 1.541561 0.000000 4 C 3.038688 2.618675 1.541764 0.000000 5 C 2.618662 3.038865 2.618682 1.541667 0.000000 6 C 1.541760 2.618670 3.038592 2.618455 1.541560 7 H 1.088079 2.152105 3.502612 3.964389 3.502740 8 Cl 1.828340 2.754107 3.554205 4.108053 3.554492 9 Cl 2.753659 1.828348 2.753820 3.553432 4.106953 10 H 2.152647 1.088110 2.152271 3.503185 3.965191 11 H 3.502999 2.152303 1.088115 2.152547 3.503228 12 Cl 3.553385 2.753798 1.828456 2.754037 3.553665 13 Cl 4.108129 3.554563 2.754352 1.828338 2.754107 14 H 3.964357 3.502733 2.152119 1.088079 2.152100 15 H 3.503180 3.965190 3.503375 2.152648 1.088110 16 Cl 3.553395 4.106957 3.553271 2.753662 1.828348 17 Cl 2.754031 3.553589 4.106977 3.553351 2.753797 18 H 2.152550 3.503235 3.964889 3.503010 2.152307 6 7 8 9 10 6 C 0.000000 7 H 2.152122 0.000000 8 Cl 2.754351 2.342620 0.000000 9 Cl 3.553229 2.715949 4.314552 0.000000 10 H 3.503372 2.578389 2.717337 2.342492 0.000000 11 H 3.964858 4.233679 4.528296 2.717026 2.577782 12 Cl 4.107055 4.527641 3.546526 4.314858 2.716837 13 Cl 3.554239 4.732715 5.586130 3.546856 4.528598 14 H 3.502602 4.956482 4.732571 4.527674 4.233734 15 H 2.152269 4.233756 4.528536 4.732299 4.957695 16 Cl 2.753818 4.527628 3.546724 5.584368 4.732305 17 Cl 1.828457 2.716305 4.314977 3.545181 4.527927 18 H 1.088115 2.578167 2.717479 4.527446 4.234648 11 12 13 14 15 11 H 0.000000 12 Cl 2.342525 0.000000 13 Cl 2.717435 4.314943 0.000000 14 H 2.578197 2.716267 2.342620 0.000000 15 H 4.234624 4.527994 2.717318 2.578404 0.000000 16 Cl 4.527495 3.545327 4.314535 2.715926 2.342491 17 Cl 4.732219 5.584678 3.546528 4.527625 2.716855 18 H 4.957357 4.732364 4.528313 4.233678 2.577767 16 17 18 16 Cl 0.000000 17 Cl 4.314875 0.000000 18 H 2.717049 2.342526 0.000000 Stoichiometry C6H6Cl6 Framework group C1[X(C6H6Cl6)] Deg. of freedom 48 Full point group C1 NOp 1 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 0.151822 -1.503376 -0.158897 2 6 0 -0.149849 -0.889482 1.222719 3 6 0 0.150915 0.614102 1.381424 4 6 0 -0.151793 1.503361 0.158877 5 6 0 0.149848 0.889452 -1.222741 6 6 0 -0.150942 -0.614126 -1.381433 7 1 0 -0.408738 -2.430797 -0.256766 8 17 0 1.899985 -2.035845 -0.215731 9 17 0 -1.897866 -1.205461 1.655674 10 1 0 0.410818 -1.437698 1.977103 11 1 0 -0.409207 0.992630 2.234052 12 17 0 1.899306 0.832571 1.869944 13 17 0 -1.899921 2.035939 0.215703 14 1 0 0.408825 2.430747 0.256745 15 1 0 -0.410820 1.437674 -1.977120 16 17 0 1.897864 1.205399 -1.655725 17 17 0 -1.899368 -0.832573 -1.869842 18 1 0 0.409120 -0.992665 -2.234095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4678555 0.3889932 0.3888574 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.286901519317 -2.840968251781 -0.300272213170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.286901519317 -2.840968251781 -0.300272213170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.286901519317 -2.840968251781 -0.300272213170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.286901519317 -2.840968251781 -0.300272213170 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.283172866905 -1.680876923272 2.310604324175 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.283172866905 -1.680876923272 2.310604324175 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.283172866905 -1.680876923272 2.310604324175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.283172866905 -1.680876923272 2.310604324175 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.285188302128 1.160485019368 2.610513745794 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.285188302128 1.160485019368 2.610513745794 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.285188302128 1.160485019368 2.610513745794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.285188302128 1.160485019368 2.610513745794 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.286848077884 2.840939833743 0.300234185861 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.286848077884 2.840939833743 0.300234185861 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.286848077884 2.840939833743 0.300234185861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.286848077884 2.840939833743 0.300234185861 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.283172353475 1.680821506893 -2.310644994883 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.283172353475 1.680821506893 -2.310644994883 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.283172353475 1.680821506893 -2.310644994883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.283172353475 1.680821506893 -2.310644994883 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.285239815158 -1.160529730271 -2.610530075507 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.285239815158 -1.160529730271 -2.610530075507 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.285239815158 -1.160529730271 -2.610530075507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.285239815158 -1.160529730271 -2.610530075507 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.772402073708 -4.593541496428 -0.485218007366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.772402073708 -4.593541496428 -0.485218007366 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 27 S 6 bf 93 - 93 3.590450389516 -3.847189530257 -0.407672716690 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 28 SP 6 bf 94 - 97 3.590450389516 -3.847189530257 -0.407672716690 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 29 SP 3 bf 98 - 101 3.590450389516 -3.847189530257 -0.407672716690 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 30 SP 1 bf 102 - 105 3.590450389516 -3.847189530257 -0.407672716690 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 31 D 1 bf 106 - 111 3.590450389516 -3.847189530257 -0.407672716690 0.7500000000D+00 0.1000000000D+01 Atom Cl9 Shell 32 S 6 bf 112 - 112 -3.586446071483 -2.277990527788 3.128770121460 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl9 Shell 33 SP 6 bf 113 - 116 -3.586446071483 -2.277990527788 3.128770121460 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl9 Shell 34 SP 3 bf 117 - 120 -3.586446071483 -2.277990527788 3.128770121460 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl9 Shell 35 SP 1 bf 121 - 124 -3.586446071483 -2.277990527788 3.128770121460 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl9 Shell 36 D 1 bf 125 - 130 -3.586446071483 -2.277990527788 3.128770121460 0.7500000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 131 - 131 0.776332776270 -2.716856364972 3.736183796079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 132 - 132 0.776332776270 -2.716856364972 3.736183796079 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 133 - 133 -0.773288239786 1.875799333476 4.221746534382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 134 - 134 -0.773288239786 1.875799333476 4.221746534382 0.1612777588D+00 0.1000000000D+01 Atom Cl12 Shell 41 S 6 bf 135 - 135 3.589168929639 1.573330991414 3.533681608717 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl12 Shell 42 SP 6 bf 136 - 139 3.589168929639 1.573330991414 3.533681608717 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl12 Shell 43 SP 3 bf 140 - 143 3.589168929639 1.573330991414 3.533681608717 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl12 Shell 44 SP 1 bf 144 - 147 3.589168929639 1.573330991414 3.533681608717 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl12 Shell 45 D 1 bf 148 - 153 3.589168929639 1.573330991414 3.533681608717 0.7500000000D+00 0.1000000000D+01 Atom Cl13 Shell 46 S 6 bf 154 - 154 -3.590330946243 3.847367022726 0.407620167372 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl13 Shell 47 SP 6 bf 155 - 158 -3.590330946243 3.847367022726 0.407620167372 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl13 Shell 48 SP 3 bf 159 - 162 -3.590330946243 3.847367022726 0.407620167372 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl13 Shell 49 SP 1 bf 163 - 166 -3.590330946243 3.847367022726 0.407620167372 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl13 Shell 50 D 1 bf 167 - 172 -3.590330946243 3.847367022726 0.407620167372 0.7500000000D+00 0.1000000000D+01 Atom H14 Shell 51 S 3 bf 173 - 173 0.772568142533 4.593445781684 0.485178321940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 52 S 1 bf 174 - 174 0.772568142533 4.593445781684 0.485178321940 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 175 - 175 -0.776336691944 2.716809948190 -3.736215586362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 176 - 176 -0.776336691944 2.716809948190 -3.736215586362 0.1612777588D+00 0.1000000000D+01 Atom Cl16 Shell 55 S 6 bf 177 - 177 3.586442543547 2.277873832053 -3.128867025441 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl16 Shell 56 SP 6 bf 178 - 181 3.586442543547 2.277873832053 -3.128867025441 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl16 Shell 57 SP 3 bf 182 - 185 3.586442543547 2.277873832053 -3.128867025441 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl16 Shell 58 SP 1 bf 186 - 189 3.586442543547 2.277873832053 -3.128867025441 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl16 Shell 59 D 1 bf 190 - 195 3.586442543547 2.277873832053 -3.128867025441 0.7500000000D+00 0.1000000000D+01 Atom Cl17 Shell 60 S 6 bf 196 - 196 -3.589285267221 -1.573334231039 -3.533489661507 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl17 Shell 61 SP 6 bf 197 - 200 -3.589285267221 -1.573334231039 -3.533489661507 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl17 Shell 62 SP 3 bf 201 - 204 -3.589285267221 -1.573334231039 -3.533489661507 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl17 Shell 63 SP 1 bf 205 - 208 -3.589285267221 -1.573334231039 -3.533489661507 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl17 Shell 64 D 1 bf 209 - 214 -3.589285267221 -1.573334231039 -3.533489661507 0.7500000000D+00 0.1000000000D+01 Atom H18 Shell 65 S 3 bf 215 - 215 0.773124774950 -1.875864400869 -4.221827288763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 66 S 1 bf 216 - 216 0.773124774950 -1.875864400869 -4.221827288763 0.1612777588D+00 0.1000000000D+01 There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 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) 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) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2993.41601192 A.U. after 13 cycles Convg = 0.2761D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 53 vectors were produced by pass 5. 14 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 340 with in-core refinement. Isotropic polarizability for W= 0.000000 117.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55905-101.55905-101.55902-101.55902-101.55897 Alpha occ. eigenvalues -- -101.55897 -10.29929 -10.29921 -10.29919 -10.29900 Alpha occ. eigenvalues -- -10.29899 -10.29888 -9.47551 -9.47550 -9.47548 Alpha occ. eigenvalues -- -9.47547 -9.47544 -9.47543 -7.23984 -7.23984 Alpha occ. eigenvalues -- -7.23982 -7.23981 -7.23978 -7.23977 -7.22952 Alpha occ. eigenvalues -- -7.22952 -7.22950 -7.22949 -7.22946 -7.22946 Alpha occ. eigenvalues -- -7.22920 -7.22920 -7.22917 -7.22917 -7.22913 Alpha occ. eigenvalues -- -7.22912 -0.94940 -0.89745 -0.89743 -0.85827 Alpha occ. eigenvalues -- -0.85674 -0.85673 -0.77476 -0.74095 -0.74094 Alpha occ. eigenvalues -- -0.66600 -0.66595 -0.56106 -0.55798 -0.51148 Alpha occ. eigenvalues -- -0.50242 -0.47755 -0.47753 -0.47056 -0.47047 Alpha occ. eigenvalues -- -0.41966 -0.41961 -0.41298 -0.41295 -0.38662 Alpha occ. eigenvalues -- -0.34649 -0.34353 -0.34039 -0.34037 -0.33290 Alpha occ. eigenvalues -- -0.33008 -0.33006 -0.30445 -0.30443 -0.30424 Alpha occ. eigenvalues -- -0.30422 -0.30338 Alpha virt. eigenvalues -- -0.06224 -0.02566 -0.02561 0.00860 0.01915 Alpha virt. eigenvalues -- 0.01916 0.10384 0.10389 0.10674 0.10850 Alpha virt. eigenvalues -- 0.10855 0.13020 0.14239 0.14241 0.16832 Alpha virt. eigenvalues -- 0.16834 0.21821 0.26024 0.29051 0.29973 Alpha virt. eigenvalues -- 0.37296 0.37299 0.37583 0.39418 0.39420 Alpha virt. eigenvalues -- 0.40785 0.40789 0.41046 0.42363 0.42364 Alpha virt. eigenvalues -- 0.42639 0.44585 0.44773 0.46403 0.46407 Alpha virt. eigenvalues -- 0.48192 0.48201 0.50810 0.51252 0.52212 Alpha virt. eigenvalues -- 0.52742 0.52914 0.52919 0.53139 0.53142 Alpha virt. eigenvalues -- 0.54334 0.54343 0.60077 0.60087 0.62513 Alpha virt. eigenvalues -- 0.62527 0.65427 0.65430 0.67196 0.70071 Alpha virt. eigenvalues -- 0.74144 0.74166 0.75378 0.75400 0.75683 Alpha virt. eigenvalues -- 0.81543 0.82565 0.82572 0.83879 0.85130 Alpha virt. eigenvalues -- 0.85137 0.85186 0.85964 0.86450 0.86641 Alpha virt. eigenvalues -- 0.86643 0.89064 0.89064 0.90305 0.90316 Alpha virt. eigenvalues -- 0.90824 0.90825 0.92329 0.93660 0.96315 Alpha virt. eigenvalues -- 0.97918 0.97931 0.98543 1.02993 1.02999 Alpha virt. eigenvalues -- 1.05653 1.06722 1.06741 1.10576 1.13264 Alpha virt. eigenvalues -- 1.13272 1.17572 1.20268 1.22719 1.22726 Alpha virt. eigenvalues -- 1.25712 1.25734 1.38384 1.40628 1.40635 Alpha virt. eigenvalues -- 1.51428 1.51462 1.62591 1.64674 1.68393 Alpha virt. eigenvalues -- 1.69613 1.69626 1.80231 1.80249 1.81151 Alpha virt. eigenvalues -- 1.81170 1.83381 1.91506 1.91517 2.02586 Alpha virt. eigenvalues -- 2.07953 2.07957 2.13585 2.13589 2.19064 Alpha virt. eigenvalues -- 2.22203 2.22220 2.25382 2.25404 2.27475 Alpha virt. eigenvalues -- 2.32120 2.51745 2.51748 2.57588 2.57599 Alpha virt. eigenvalues -- 2.67144 2.77620 3.94200 4.11467 4.11485 Alpha virt. eigenvalues -- 4.23024 4.25737 4.25755 4.27413 4.35810 Alpha virt. eigenvalues -- 4.35820 4.47388 4.47391 4.52099 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55905-101.55905-101.55902-101.55902-101.55897 1 1 C 1S 0.00001 -0.00001 -0.00001 -0.00001 0.00001 2 2S 0.00002 0.00000 -0.00002 0.00002 0.00002 3 2PX 0.00002 0.00002 0.00001 0.00006 0.00001 4 2PY 0.00000 -0.00001 0.00000 -0.00003 0.00001 5 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 6 3S -0.00016 0.00013 0.00023 0.00016 -0.00016 7 3PX -0.00003 -0.00005 -0.00006 -0.00003 -0.00003 8 3PY -0.00009 0.00000 0.00009 0.00001 -0.00009 9 3PZ 0.00001 0.00008 0.00001 0.00000 -0.00003 10 4XX 0.00001 -0.00003 -0.00002 -0.00003 0.00001 11 4YY 0.00001 -0.00002 0.00000 -0.00002 0.00001 12 4ZZ 0.00000 -0.00003 -0.00001 -0.00001 0.00000 13 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 0.00001 -0.00001 -0.00001 17 2S 0.00001 0.00002 0.00002 0.00000 -0.00002 18 2PX -0.00002 0.00000 -0.00001 -0.00002 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0.00000 198 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 3S 0.00000 0.00003 0.00002 0.00000 0.00000 202 3PX 0.00001 0.00018 0.00012 0.00000 0.00000 203 3PY 0.00003 0.00015 0.00002 0.00000 0.00000 204 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 205 4S -0.00005 -0.00005 0.00023 0.00000 0.00000 206 4PX -0.00005 0.00088 0.00109 0.00001 0.00001 207 4PY 0.00023 0.00107 0.00019 -0.00001 0.00000 208 4PZ 0.00000 0.00002 0.00002 0.00007 0.00000 209 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 210 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 211 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 213 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 18 H 1S 0.00004 -0.00044 -0.00093 -0.00002 0.00000 216 2S 0.00083 -0.00071 -0.00050 0.00157 -0.00008 191 192 193 194 195 191 5YY 0.00152 192 5ZZ 0.00040 0.00146 193 5XY 0.00000 0.00000 0.00160 194 5XZ 0.00000 0.00000 0.00000 0.00196 195 5YZ 0.00000 0.00000 0.00000 0.00000 0.00018 196 17 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 3S 0.00000 0.00000 0.00000 0.00000 0.00000 202 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 205 4S 0.00000 0.00000 0.00000 0.00000 0.00000 206 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 207 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 208 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 210 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 211 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 213 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00004 0.00000 -0.00003 0.00001 0.00002 196 197 198 199 200 196 17 Cl 1S 2.16081 197 2S -0.16520 2.39075 198 2PX 0.00000 0.00000 2.07697 199 2PY 0.00000 0.00000 0.00000 2.12715 200 2PZ 0.00000 0.00000 0.00000 0.00000 2.12385 201 3S 0.00056 -0.15220 0.00000 0.00000 0.00000 202 3PX 0.00000 0.00000 -0.07456 0.00000 0.00000 203 3PY 0.00000 0.00000 0.00000 -0.11736 0.00000 204 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11459 205 4S 0.00235 -0.07428 0.00000 0.00000 0.00000 206 4PX 0.00000 0.00000 -0.00810 0.00000 0.00000 207 4PY 0.00000 0.00000 0.00000 -0.01708 0.00000 208 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01659 209 5XX 0.00006 -0.00489 0.00000 0.00000 0.00000 210 5YY 0.00006 -0.00382 0.00000 0.00000 0.00000 211 5ZZ 0.00006 -0.00383 0.00000 0.00000 0.00000 212 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 213 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 216 2S 0.00000 0.00011 0.00029 0.00001 0.00004 201 202 203 204 205 201 3S 1.23220 202 3PX 0.00000 0.73289 203 3PY 0.00000 0.00000 1.07169 204 3PZ 0.00000 0.00000 0.00000 1.05060 205 4S 0.43409 0.00000 0.00000 0.00000 0.27195 206 4PX 0.00000 0.15638 0.00000 0.00000 0.00000 207 4PY 0.00000 0.00000 0.35609 0.00000 0.00000 208 4PZ 0.00000 0.00000 0.00000 0.34491 0.00000 209 5XX -0.00289 0.00000 0.00000 0.00000 -0.00898 210 5YY -0.01405 0.00000 0.00000 0.00000 -0.00128 211 5ZZ -0.01380 0.00000 0.00000 0.00000 -0.00199 212 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 213 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 18 H 1S -0.00016 -0.00094 -0.00002 -0.00011 -0.00086 216 2S -0.00115 -0.01096 -0.00033 -0.00168 0.00058 206 207 208 209 210 206 4PX 0.09636 207 4PY 0.00000 0.30696 208 4PZ 0.00000 0.00000 0.29645 209 5XX 0.00000 0.00000 0.00000 0.00635 210 5YY 0.00000 0.00000 0.00000 -0.00038 0.00155 211 5ZZ 0.00000 0.00000 0.00000 -0.00026 0.00040 212 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 213 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 18 H 1S -0.00718 -0.00020 -0.00103 0.00005 0.00000 216 2S -0.01838 -0.00076 -0.00391 -0.00003 0.00001 211 212 213 214 215 211 5ZZ 0.00142 212 5XY 0.00000 0.00139 213 5XZ 0.00000 0.00000 0.00217 214 5YZ 0.00000 0.00000 0.00000 0.00018 215 18 H 1S 0.00000 0.00000 0.00002 0.00000 0.21239 216 2S -0.00005 0.00002 0.00010 0.00000 0.08857 216 216 2S 0.10966 Gross orbital populations: 1 1 1 C 1S 1.99242 2 2S 0.69312 3 2PX 0.56612 4 2PY 0.73719 5 2PZ 0.70682 6 3S 0.64640 7 3PX 0.29071 8 3PY 0.32347 9 3PZ 0.22827 10 4XX 0.00200 11 4YY 0.00358 12 4ZZ -0.00133 13 4XY 0.01107 14 4XZ 0.00721 15 4YZ 0.00922 16 2 C 1S 1.99242 17 2S 0.69314 18 2PX 0.56614 19 2PY 0.71723 20 2PZ 0.72679 21 3S 0.64636 22 3PX 0.29066 23 3PY 0.26077 24 3PZ 0.29083 25 4XX 0.00199 26 4YY -0.00003 27 4ZZ 0.00153 28 4XY 0.00852 29 4XZ 0.00975 30 4YZ 0.01000 31 3 C 1S 1.99242 32 2S 0.69314 33 2PX 0.56598 34 2PY 0.71164 35 2PZ 0.73245 36 3S 0.64642 37 3PX 0.29067 38 3PY 0.24319 39 3PZ 0.30857 40 4XX 0.00198 41 4YY -0.00078 42 4ZZ 0.00260 43 4XY 0.00781 44 4XZ 0.01045 45 4YZ 0.00968 46 4 C 1S 1.99242 47 2S 0.69312 48 2PX 0.56613 49 2PY 0.73718 50 2PZ 0.70682 51 3S 0.64640 52 3PX 0.29071 53 3PY 0.32346 54 3PZ 0.22827 55 4XX 0.00200 56 4YY 0.00358 57 4ZZ -0.00133 58 4XY 0.01107 59 4XZ 0.00720 60 4YZ 0.00922 61 5 C 1S 1.99242 62 2S 0.69314 63 2PX 0.56614 64 2PY 0.71723 65 2PZ 0.72679 66 3S 0.64636 67 3PX 0.29066 68 3PY 0.26077 69 3PZ 0.29083 70 4XX 0.00199 71 4YY -0.00003 72 4ZZ 0.00153 73 4XY 0.00852 74 4XZ 0.00975 75 4YZ 0.01000 76 6 C 1S 1.99242 77 2S 0.69314 78 2PX 0.56597 79 2PY 0.71164 80 2PZ 0.73246 81 3S 0.64642 82 3PX 0.29066 83 3PY 0.24319 84 3PZ 0.30858 85 4XX 0.00198 86 4YY -0.00078 87 4ZZ 0.00260 88 4XY 0.00781 89 4XZ 0.01045 90 4YZ 0.00968 91 7 H 1S 0.52240 92 2S 0.23178 93 8 Cl 1S 1.99865 94 2S 1.98809 95 2PX 1.98862 96 2PY 1.99196 97 2PZ 1.99238 98 3S 1.46901 99 3PX 0.97921 100 3PY 1.29087 101 3PZ 1.32329 102 4S 0.53515 103 4PX 0.26299 104 4PY 0.59857 105 4PZ 0.63177 106 5XX 0.00881 107 5YY -0.01987 108 5ZZ -0.02042 109 5XY 0.00672 110 5XZ 0.00324 111 5YZ 0.00056 112 9 Cl 1S 1.99865 113 2S 1.98809 114 2PX 1.98862 115 2PY 1.99223 116 2PZ 1.99210 117 3S 1.46900 118 3PX 0.97929 119 3PY 1.31210 120 3PZ 1.30210 121 4S 0.53514 122 4PX 0.26313 123 4PY 0.62029 124 4PZ 0.60980 125 5XX 0.00880 126 5YY -0.02020 127 5ZZ -0.02003 128 5XY 0.00444 129 5XZ 0.00553 130 5YZ 0.00050 131 10 H 1S 0.52239 132 2S 0.23182 133 11 H 1S 0.52239 134 2S 0.23180 135 12 Cl 1S 1.99865 136 2S 1.98809 137 2PX 1.98862 138 2PY 1.99231 139 2PZ 1.99203 140 3S 1.46902 141 3PX 0.97917 142 3PY 1.31804 143 3PZ 1.29605 144 4S 0.53522 145 4PX 0.26300 146 4PY 0.62661 147 4PZ 0.60393 148 5XX 0.00880 149 5YY -0.02033 150 5ZZ -0.01996 151 5XY 0.00379 152 5XZ 0.00616 153 5YZ 0.00052 154 13 Cl 1S 1.99865 155 2S 1.98809 156 2PX 1.98862 157 2PY 1.99196 158 2PZ 1.99238 159 3S 1.46901 160 3PX 0.97922 161 3PY 1.29085 162 3PZ 1.32329 163 4S 0.53515 164 4PX 0.26301 165 4PY 0.59856 166 4PZ 0.63177 167 5XX 0.00881 168 5YY -0.01987 169 5ZZ -0.02042 170 5XY 0.00672 171 5XZ 0.00324 172 5YZ 0.00056 173 14 H 1S 0.52240 174 2S 0.23178 175 15 H 1S 0.52239 176 2S 0.23182 177 16 Cl 1S 1.99865 178 2S 1.98809 179 2PX 1.98862 180 2PY 1.99223 181 2PZ 1.99210 182 3S 1.46900 183 3PX 0.97929 184 3PY 1.31210 185 3PZ 1.30209 186 4S 0.53514 187 4PX 0.26313 188 4PY 0.62029 189 4PZ 0.60980 190 5XX 0.00880 191 5YY -0.02020 192 5ZZ -0.02003 193 5XY 0.00444 194 5XZ 0.00553 195 5YZ 0.00050 196 17 Cl 1S 1.99865 197 2S 1.98809 198 2PX 1.98862 199 2PY 1.99231 200 2PZ 1.99203 201 3S 1.46902 202 3PX 0.97916 203 3PY 1.31804 204 3PZ 1.29607 205 4S 0.53522 206 4PX 0.26298 207 4PY 0.62661 208 4PZ 0.60394 209 5XX 0.00880 210 5YY -0.02033 211 5ZZ -0.01996 212 5XY 0.00379 213 5XZ 0.00616 214 5YZ 0.00052 215 18 H 1S 0.52239 216 2S 0.23180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300844 0.284262 -0.033257 -0.019341 -0.033219 0.284283 2 C 0.284262 5.300772 0.284273 -0.033217 -0.019335 -0.033218 3 C -0.033257 0.284273 5.300846 0.284280 -0.033217 -0.019329 4 C -0.019341 -0.033217 0.284280 5.300848 0.284260 -0.033257 5 C -0.033219 -0.019335 -0.033217 0.284260 5.300772 0.284274 6 C 0.284283 -0.033218 -0.019329 -0.033257 0.284274 5.300842 7 H 0.381526 -0.040927 0.004033 0.000029 0.004032 -0.040911 8 Cl 0.234242 -0.053552 -0.001094 -0.000158 -0.001098 -0.053494 9 Cl -0.053540 0.234220 -0.053516 -0.001108 -0.000160 -0.001113 10 H -0.040852 0.381514 -0.040889 0.004030 0.000029 0.004025 11 H 0.004031 -0.040889 0.381480 -0.040866 0.004028 0.000029 12 Cl -0.001109 -0.053545 0.234224 -0.053531 -0.001101 -0.000162 13 Cl -0.000158 -0.001097 -0.053495 0.234241 -0.053551 -0.001094 14 H 0.000029 0.004032 -0.040911 0.381526 -0.040927 0.004033 15 H 0.004030 0.000029 0.004025 -0.040853 0.381514 -0.040889 16 Cl -0.001109 -0.000160 -0.001112 -0.053541 0.234220 -0.053515 17 Cl -0.053531 -0.001102 -0.000162 -0.001109 -0.053545 0.234225 18 H -0.040866 0.004028 0.000029 0.004031 -0.040889 0.381480 7 8 9 10 11 12 1 C 0.381526 0.234242 -0.053540 -0.040852 0.004031 -0.001109 2 C -0.040927 -0.053552 0.234220 0.381514 -0.040889 -0.053545 3 C 0.004033 -0.001094 -0.053516 -0.040889 0.381480 0.234224 4 C 0.000029 -0.000158 -0.001108 0.004030 -0.040866 -0.053531 5 C 0.004032 -0.001098 -0.000160 0.000029 0.004028 -0.001101 6 C -0.040911 -0.053494 -0.001113 0.004025 0.000029 -0.000162 7 H 0.499214 -0.046502 -0.001001 -0.001882 -0.000087 -0.000189 8 Cl -0.046502 16.949006 0.004767 -0.000991 -0.000189 -0.002459 9 Cl -0.001001 0.004767 16.949170 -0.046528 -0.000996 0.004769 10 H -0.001882 -0.000991 -0.046528 0.499189 -0.001888 -0.001001 11 H -0.000087 -0.000189 -0.000996 -0.001888 0.499198 -0.046520 12 Cl -0.000189 -0.002459 0.004769 -0.001001 -0.046520 16.949302 13 Cl -0.000006 -0.000020 -0.002464 -0.000189 -0.000986 0.004763 14 H 0.000009 -0.000006 -0.000189 -0.000087 -0.001882 -0.000999 15 H -0.000087 -0.000189 -0.000006 0.000009 -0.000087 -0.000189 16 Cl -0.000189 -0.002466 -0.000020 -0.000006 -0.000190 -0.002511 17 Cl -0.000999 0.004762 -0.002514 -0.000189 -0.000006 -0.000020 18 H -0.001883 -0.000986 -0.000190 -0.000087 0.000009 -0.000006 13 14 15 16 17 18 1 C -0.000158 0.000029 0.004030 -0.001109 -0.053531 -0.040866 2 C -0.001097 0.004032 0.000029 -0.000160 -0.001102 0.004028 3 C -0.053495 -0.040911 0.004025 -0.001112 -0.000162 0.000029 4 C 0.234241 0.381526 -0.040853 -0.053541 -0.001109 0.004031 5 C -0.053551 -0.040927 0.381514 0.234220 -0.053545 -0.040889 6 C -0.001094 0.004033 -0.040889 -0.053515 0.234225 0.381480 7 H -0.000006 0.000009 -0.000087 -0.000189 -0.000999 -0.001883 8 Cl -0.000020 -0.000006 -0.000189 -0.002466 0.004762 -0.000986 9 Cl -0.002464 -0.000189 -0.000006 -0.000020 -0.002514 -0.000190 10 H -0.000189 -0.000087 0.000009 -0.000006 -0.000189 -0.000087 11 H -0.000986 -0.001882 -0.000087 -0.000190 -0.000006 0.000009 12 Cl 0.004763 -0.000999 -0.000189 -0.002511 -0.000020 -0.000006 13 Cl 16.949005 -0.046502 -0.000991 0.004767 -0.002459 -0.000189 14 H -0.046502 0.499211 -0.001881 -0.001001 -0.000189 -0.000087 15 H -0.000991 -0.001881 0.499189 -0.046528 -0.001001 -0.001888 16 Cl 0.004767 -0.001001 -0.046528 16.949170 0.004769 -0.000996 17 Cl -0.002459 -0.000189 -0.001001 0.004769 16.949303 -0.046521 18 H -0.000189 -0.000087 -0.001888 -0.000996 -0.046521 0.499202 Mulliken atomic charges: 1 1 C -0.216265 2 C -0.216086 3 C -0.216207 4 C -0.216264 5 C -0.216086 6 C -0.216208 7 H 0.245819 8 Cl -0.029571 9 Cl -0.029581 10 H 0.245794 11 H 0.245812 12 Cl -0.029715 13 Cl -0.029573 14 H 0.245822 15 H 0.245794 16 Cl -0.029581 17 Cl -0.029712 18 H 0.245809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029554 2 C 0.029708 3 C 0.029604 4 C 0.029558 5 C 0.029708 6 C 0.029601 7 H 0.000000 8 Cl -0.029571 9 Cl -0.029581 10 H 0.000000 11 H 0.000000 12 Cl -0.029715 13 Cl -0.029573 14 H 0.000000 15 H 0.000000 16 Cl -0.029581 17 Cl -0.029712 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.318308 2 C 0.317944 3 C 0.318472 4 C 0.318305 5 C 0.317943 6 C 0.318474 7 H 0.002898 8 Cl -0.321033 9 Cl -0.321325 10 H 0.002753 11 H 0.003138 12 Cl -0.321155 13 Cl -0.321031 14 H 0.002900 15 H 0.002753 16 Cl -0.321325 17 Cl -0.321156 18 H 0.003136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321206 2 C 0.320697 3 C 0.321610 4 C 0.321205 5 C 0.320696 6 C 0.321610 7 H 0.000000 8 Cl -0.321033 9 Cl -0.321325 10 H 0.000000 11 H 0.000000 12 Cl -0.321155 13 Cl -0.321031 14 H 0.000000 15 H 0.000000 16 Cl -0.321325 17 Cl -0.321156 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9379 YY= -110.4774 ZZ= -110.4636 XY= -0.0046 XZ= 0.0041 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9783 YY= 3.4822 ZZ= 3.4960 XY= -0.0046 XZ= 0.0041 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0010 ZZZ= -0.0008 XYY= 0.0003 XXY= 0.0006 XXZ= 0.0004 XZZ= -0.0003 YZZ= -0.0004 YYZ= -0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0283 YYYY= -1353.1720 ZZZZ= -1352.1049 XXXY= 0.0529 XXXZ= -0.0361 YYYX= 15.6526 YYYZ= -0.0082 ZZZX= -5.1114 ZZZY= 0.0029 XXYY= -528.2385 XXZZ= -528.1148 YYZZ= -450.8958 XXYZ= -0.0142 YYXZ= 5.1225 ZZXY= -15.6724 N-N= 1.514811810594D+03 E-N=-1.012785038899D+04 KE= 2.982723279763D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55905 136.90704 2 (A)--O -101.55905 136.90704 3 (A)--O -101.55902 136.90705 4 (A)--O -101.55902 136.90704 5 (A)--O -101.55897 136.90705 6 (A)--O -101.55897 136.90704 7 (A)--O -10.29929 15.88203 8 (A)--O -10.29921 15.88719 9 (A)--O -10.29919 15.88718 10 (A)--O -10.29900 15.89296 11 (A)--O -10.29899 15.89296 12 (A)--O -10.29888 15.89340 13 (A)--O -9.47551 21.54678 14 (A)--O -9.47550 21.54686 15 (A)--O -9.47548 21.54690 16 (A)--O -9.47547 21.54705 17 (A)--O -9.47544 21.54707 18 (A)--O -9.47543 21.54757 19 (A)--O -7.23984 20.53248 20 (A)--O -7.23984 20.53270 21 (A)--O -7.23982 20.53253 22 (A)--O -7.23981 20.53328 23 (A)--O -7.23978 20.53254 24 (A)--O -7.23977 20.53387 25 (A)--O -7.22952 20.55128 26 (A)--O -7.22952 20.55174 27 (A)--O -7.22950 20.55178 28 (A)--O -7.22949 20.55266 29 (A)--O -7.22946 20.55175 30 (A)--O -7.22946 20.55275 31 (A)--O -7.22920 20.55053 32 (A)--O -7.22920 20.55072 33 (A)--O -7.22917 20.55161 34 (A)--O -7.22917 20.55174 35 (A)--O -7.22913 20.55444 36 (A)--O -7.22912 20.55507 37 (A)--O -0.94940 1.70686 38 (A)--O -0.89745 2.17220 39 (A)--O -0.89743 2.17246 40 (A)--O -0.85827 2.81178 41 (A)--O -0.85674 2.80908 42 (A)--O -0.85673 2.80912 43 (A)--O -0.77476 2.80892 44 (A)--O -0.74095 2.52301 45 (A)--O -0.74094 2.52321 46 (A)--O -0.66600 1.64659 47 (A)--O -0.66595 1.64667 48 (A)--O -0.56106 1.45954 49 (A)--O -0.55798 1.08083 50 (A)--O -0.51148 1.89552 51 (A)--O -0.50242 1.34076 52 (A)--O -0.47755 1.93766 53 (A)--O -0.47753 1.93763 54 (A)--O -0.47056 1.26892 55 (A)--O -0.47047 1.26918 56 (A)--O -0.41966 2.07461 57 (A)--O -0.41961 2.07482 58 (A)--O -0.41298 1.51797 59 (A)--O -0.41295 1.51827 60 (A)--O -0.38662 2.24596 61 (A)--O -0.34649 2.15177 62 (A)--O -0.34353 2.14169 63 (A)--O -0.34039 2.32993 64 (A)--O -0.34037 2.33016 65 (A)--O -0.33290 2.39645 66 (A)--O -0.33008 2.35770 67 (A)--O -0.33006 2.35782 68 (A)--O -0.30445 2.36247 69 (A)--O -0.30443 2.36271 70 (A)--O -0.30424 2.47630 71 (A)--O -0.30422 2.47653 72 (A)--O -0.30338 2.48286 73 (A)--V -0.06224 2.43403 74 (A)--V -0.02566 2.50627 75 (A)--V -0.02561 2.50617 76 (A)--V 0.00860 1.43659 77 (A)--V 0.01915 2.14188 78 (A)--V 0.01916 2.14190 79 (A)--V 0.10384 1.74584 80 (A)--V 0.10389 1.74558 81 (A)--V 0.10674 1.12990 82 (A)--V 0.10850 1.25705 83 (A)--V 0.10855 1.25747 84 (A)--V 0.13020 1.58035 85 (A)--V 0.14239 1.19239 86 (A)--V 0.14241 1.19255 87 (A)--V 0.16832 1.60774 88 (A)--V 0.16834 1.60744 89 (A)--V 0.21821 2.03200 90 (A)--V 0.26024 1.83132 91 (A)--V 0.29051 2.24476 92 (A)--V 0.29973 2.34745 93 (A)--V 0.37296 2.41413 94 (A)--V 0.37299 2.41439 95 (A)--V 0.37583 2.48974 96 (A)--V 0.39418 2.55147 97 (A)--V 0.39420 2.55164 98 (A)--V 0.40785 2.50117 99 (A)--V 0.40789 2.50132 100 (A)--V 0.41046 2.50915 101 (A)--V 0.42363 2.69258 102 (A)--V 0.42364 2.69224 103 (A)--V 0.42639 2.60770 104 (A)--V 0.44585 2.06958 105 (A)--V 0.44773 2.63560 106 (A)--V 0.46403 2.70270 107 (A)--V 0.46407 2.70272 108 (A)--V 0.48192 2.61407 109 (A)--V 0.48201 2.61452 110 (A)--V 0.50810 2.81134 111 (A)--V 0.51252 2.19812 112 (A)--V 0.52212 2.47588 113 (A)--V 0.52742 2.70680 114 (A)--V 0.52914 2.26468 115 (A)--V 0.52919 2.26487 116 (A)--V 0.53139 2.50494 117 (A)--V 0.53142 2.50465 118 (A)--V 0.54334 2.24696 119 (A)--V 0.54343 2.24787 120 (A)--V 0.60077 2.38508 121 (A)--V 0.60087 2.38500 122 (A)--V 0.62513 2.29291 123 (A)--V 0.62527 2.29321 124 (A)--V 0.65427 2.71043 125 (A)--V 0.65430 2.71043 126 (A)--V 0.67196 2.90846 127 (A)--V 0.70071 2.41316 128 (A)--V 0.74144 2.69752 129 (A)--V 0.74166 2.69733 130 (A)--V 0.75378 2.50469 131 (A)--V 0.75400 2.50485 132 (A)--V 0.75683 2.49796 133 (A)--V 0.81543 2.67025 134 (A)--V 0.82565 2.66406 135 (A)--V 0.82572 2.66429 136 (A)--V 0.83879 2.56065 137 (A)--V 0.85130 2.62263 138 (A)--V 0.85137 2.62246 139 (A)--V 0.85186 2.57116 140 (A)--V 0.85964 2.63035 141 (A)--V 0.86450 2.63874 142 (A)--V 0.86641 2.71944 143 (A)--V 0.86643 2.71954 144 (A)--V 0.89064 2.62141 145 (A)--V 0.89064 2.62117 146 (A)--V 0.90305 2.67838 147 (A)--V 0.90316 2.67817 148 (A)--V 0.90824 2.61936 149 (A)--V 0.90825 2.61945 150 (A)--V 0.92329 2.55104 151 (A)--V 0.93660 2.62362 152 (A)--V 0.96315 2.66260 153 (A)--V 0.97918 2.83162 154 (A)--V 0.97931 2.83197 155 (A)--V 0.98543 2.76594 156 (A)--V 1.02993 2.78586 157 (A)--V 1.02999 2.78580 158 (A)--V 1.05653 2.40892 159 (A)--V 1.06722 3.10740 160 (A)--V 1.06741 3.10745 161 (A)--V 1.10576 2.85958 162 (A)--V 1.13264 3.03847 163 (A)--V 1.13272 3.03786 164 (A)--V 1.17572 2.78708 165 (A)--V 1.20268 2.91376 166 (A)--V 1.22719 2.71342 167 (A)--V 1.22726 2.71365 168 (A)--V 1.25712 2.80101 169 (A)--V 1.25734 2.80110 170 (A)--V 1.38384 2.58542 171 (A)--V 1.40628 2.73114 172 (A)--V 1.40635 2.73129 173 (A)--V 1.51428 2.78517 174 (A)--V 1.51462 2.78582 175 (A)--V 1.62591 2.93845 176 (A)--V 1.64674 3.14379 177 (A)--V 1.68393 3.04860 178 (A)--V 1.69613 3.03187 179 (A)--V 1.69626 3.03210 180 (A)--V 1.80231 3.48616 181 (A)--V 1.80249 3.48627 182 (A)--V 1.81151 3.35933 183 (A)--V 1.81170 3.35968 184 (A)--V 1.83381 3.41649 185 (A)--V 1.91506 3.34894 186 (A)--V 1.91517 3.34958 187 (A)--V 2.02586 3.43036 188 (A)--V 2.07953 3.63972 189 (A)--V 2.07957 3.63976 190 (A)--V 2.13585 3.76040 191 (A)--V 2.13589 3.76059 192 (A)--V 2.19064 3.57890 193 (A)--V 2.22203 3.82966 194 (A)--V 2.22220 3.83028 195 (A)--V 2.25382 3.57769 196 (A)--V 2.25404 3.57813 197 (A)--V 2.27475 3.88188 198 (A)--V 2.32120 3.94781 199 (A)--V 2.51745 4.20967 200 (A)--V 2.51748 4.20954 201 (A)--V 2.57588 4.22315 202 (A)--V 2.57599 4.22355 203 (A)--V 2.67144 4.31107 204 (A)--V 2.77620 4.39551 205 (A)--V 3.94200 10.51810 206 (A)--V 4.11467 11.98647 207 (A)--V 4.11485 11.98764 208 (A)--V 4.23024 14.94880 209 (A)--V 4.25737 14.65097 210 (A)--V 4.25755 14.65112 211 (A)--V 4.27413 14.56426 212 (A)--V 4.35810 13.26662 213 (A)--V 4.35820 13.26591 214 (A)--V 4.47388 10.80395 215 (A)--V 4.47391 10.80440 216 (A)--V 4.52099 10.50616 Total kinetic energy from orbitals= 2.982723279763D+03 Exact polarizability: 154.159 0.020 98.916 -0.008 0.000 98.897 Approx polarizability: 259.832 0.058 136.828 -0.023 0.000 136.805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120573 0.000223499 -0.000055237 2 6 0.000147326 -0.000191434 0.000095388 3 6 -0.000056544 0.000236359 0.000161855 4 6 0.000121240 -0.000224676 0.000055108 5 6 -0.000147530 0.000191752 -0.000096238 6 6 0.000055918 -0.000235809 -0.000161220 7 1 0.000060584 0.000080274 0.000091208 8 17 -0.000057739 0.000045051 -0.000123261 9 17 -0.000050094 -0.000026121 0.000077999 10 1 0.000167219 -0.000087990 -0.000082458 11 1 -0.000046284 0.000139287 -0.000127846 12 17 0.000021143 0.000047857 0.000043848 13 17 0.000056762 -0.000044362 0.000123312 14 1 -0.000060697 -0.000079397 -0.000090945 15 1 -0.000167205 0.000087992 0.000082545 16 17 0.000050434 0.000026003 -0.000077123 17 17 -0.000020430 -0.000048092 -0.000044948 18 1 0.000046472 -0.000140192 0.000128013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236359 RMS 0.000114471 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000121( 1) 0.000223( 19) -0.000055( 37) 2 C 0.000147( 2) -0.000191( 20) 0.000095( 38) 3 C -0.000057( 3) 0.000236( 21) 0.000162( 39) 4 C 0.000121( 4) -0.000225( 22) 0.000055( 40) 5 C -0.000148( 5) 0.000192( 23) -0.000096( 41) 6 C 0.000056( 6) -0.000236( 24) -0.000161( 42) 7 H 0.000061( 7) 0.000080( 25) 0.000091( 43) 8 Cl -0.000058( 8) 0.000045( 26) -0.000123( 44) 9 Cl -0.000050( 9) -0.000026( 27) 0.000078( 45) 10 H 0.000167( 10) -0.000088( 28) -0.000082( 46) 11 H -0.000046( 11) 0.000139( 29) -0.000128( 47) 12 Cl 0.000021( 12) 0.000048( 30) 0.000044( 48) 13 Cl 0.000057( 13) -0.000044( 31) 0.000123( 49) 14 H -0.000061( 14) -0.000079( 32) -0.000091( 50) 15 H -0.000167( 15) 0.000088( 33) 0.000083( 51) 16 Cl 0.000050( 16) 0.000026( 34) -0.000077( 52) 17 Cl -0.000020( 17) -0.000048( 35) -0.000045( 53) 18 H 0.000046( 18) -0.000140( 36) 0.000128( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000236359 RMS 0.000114471 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41628719 A.U. after 9 cycles Convg = 0.5739D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 117.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56170-101.56168-101.56162-101.55641-101.55638 Alpha occ. eigenvalues -- -101.55634 -10.29969 -10.29967 -10.29966 -10.29854 Alpha occ. eigenvalues -- -10.29853 -10.29849 -9.47823 -9.47821 -9.47816 Alpha occ. eigenvalues -- -9.47280 -9.47277 -9.47273 -7.24248 -7.24246 Alpha occ. eigenvalues -- -7.24241 -7.23722 -7.23719 -7.23716 -7.23229 Alpha occ. eigenvalues -- -7.23227 -7.23222 -7.23198 -7.23195 -7.23189 Alpha occ. eigenvalues -- -7.22678 -7.22675 -7.22672 -7.22645 -7.22642 Alpha occ. eigenvalues -- -7.22638 -0.94944 -0.89756 -0.89754 -0.85830 Alpha occ. eigenvalues -- -0.85667 -0.85666 -0.77471 -0.74095 -0.74094 Alpha occ. eigenvalues -- -0.66600 -0.66595 -0.56116 -0.55791 -0.51151 Alpha occ. eigenvalues -- -0.50243 -0.47763 -0.47760 -0.47056 -0.47048 Alpha occ. eigenvalues -- -0.41963 -0.41958 -0.41299 -0.41296 -0.38659 Alpha occ. eigenvalues -- -0.34841 -0.34162 -0.34106 -0.34104 -0.33321 Alpha occ. eigenvalues -- -0.32940 -0.32938 -0.30711 -0.30709 -0.30308 Alpha occ. eigenvalues -- -0.30157 -0.30155 Alpha virt. eigenvalues -- -0.06229 -0.02577 -0.02573 0.00863 0.01925 Alpha virt. eigenvalues -- 0.01926 0.10382 0.10387 0.10665 0.10849 Alpha virt. eigenvalues -- 0.10854 0.13028 0.14239 0.14241 0.16832 Alpha virt. eigenvalues -- 0.16835 0.21817 0.26023 0.28979 0.30038 Alpha virt. eigenvalues -- 0.37231 0.37234 0.37560 0.39413 0.39415 Alpha virt. eigenvalues -- 0.40808 0.40813 0.41024 0.42367 0.42368 Alpha virt. eigenvalues -- 0.42665 0.44582 0.44792 0.46426 0.46430 Alpha virt. eigenvalues -- 0.48207 0.48216 0.50710 0.51252 0.52313 Alpha virt. eigenvalues -- 0.52752 0.52871 0.52876 0.53138 0.53141 Alpha virt. eigenvalues -- 0.54365 0.54374 0.60086 0.60097 0.62513 Alpha virt. eigenvalues -- 0.62527 0.65427 0.65430 0.67196 0.70069 Alpha virt. eigenvalues -- 0.74127 0.74149 0.75396 0.75418 0.75680 Alpha virt. eigenvalues -- 0.81541 0.82556 0.82563 0.83880 0.85123 Alpha virt. eigenvalues -- 0.85130 0.85183 0.85823 0.86589 0.86631 Alpha virt. eigenvalues -- 0.86633 0.89078 0.89079 0.90284 0.90295 Alpha virt. eigenvalues -- 0.90854 0.90855 0.92329 0.93662 0.96314 Alpha virt. eigenvalues -- 0.97913 0.97926 0.98546 1.02996 1.03002 Alpha virt. eigenvalues -- 1.05648 1.06721 1.06739 1.10580 1.13269 Alpha virt. eigenvalues -- 1.13277 1.17573 1.20270 1.22714 1.22721 Alpha virt. eigenvalues -- 1.25716 1.25739 1.38384 1.40628 1.40635 Alpha virt. eigenvalues -- 1.51428 1.51462 1.62590 1.64674 1.68393 Alpha virt. eigenvalues -- 1.69613 1.69625 1.80231 1.80248 1.81151 Alpha virt. eigenvalues -- 1.81170 1.83381 1.91506 1.91517 2.02586 Alpha virt. eigenvalues -- 2.07953 2.07956 2.13584 2.13589 2.19064 Alpha virt. eigenvalues -- 2.22203 2.22220 2.25382 2.25404 2.27475 Alpha virt. eigenvalues -- 2.32120 2.51745 2.51748 2.57588 2.57599 Alpha virt. eigenvalues -- 2.67144 2.77620 3.94199 4.11464 4.11483 Alpha virt. eigenvalues -- 4.23006 4.25734 4.25752 4.27430 4.35814 Alpha virt. eigenvalues -- 4.35824 4.47388 4.47391 4.52099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305036 0.284198 -0.033460 -0.019349 -0.033421 0.284219 2 C 0.284198 5.297167 0.284206 -0.033005 -0.019343 -0.033006 3 C -0.033460 0.284206 5.305040 0.284213 -0.033419 -0.019337 4 C -0.019349 -0.033005 0.284213 5.297243 0.284192 -0.033044 5 C -0.033421 -0.019343 -0.033419 0.284192 5.304964 0.284209 6 C 0.284219 -0.033006 -0.019337 -0.033044 0.284209 5.297235 7 H 0.381802 -0.040313 0.004023 0.000027 0.004022 -0.040297 8 Cl 0.229648 -0.053442 -0.001033 -0.000129 -0.001038 -0.053384 9 Cl -0.053634 0.238517 -0.053611 -0.001166 -0.000190 -0.001172 10 H -0.041480 0.381207 -0.041516 0.004041 0.000031 0.004036 11 H 0.004021 -0.040276 0.381758 -0.040252 0.004018 0.000026 12 Cl -0.001048 -0.053436 0.229631 -0.053422 -0.001040 -0.000132 13 Cl -0.000188 -0.001156 -0.053591 0.238541 -0.053647 -0.001152 14 H 0.000032 0.004043 -0.041539 0.381221 -0.041554 0.004044 15 H 0.004020 0.000026 0.004015 -0.040239 0.381791 -0.040276 16 Cl -0.001048 -0.000130 -0.001051 -0.053433 0.229628 -0.053406 17 Cl -0.053626 -0.001161 -0.000192 -0.001167 -0.053640 0.238525 18 H -0.041494 0.004039 0.000031 0.004042 -0.041516 0.381174 7 8 9 10 11 12 1 C 0.381802 0.229648 -0.053634 -0.041480 0.004021 -0.001048 2 C -0.040313 -0.053442 0.238517 0.381207 -0.040276 -0.053436 3 C 0.004023 -0.001033 -0.053611 -0.041516 0.381758 0.229631 4 C 0.000027 -0.000129 -0.001166 0.004041 -0.040252 -0.053422 5 C 0.004022 -0.001038 -0.000190 0.000031 0.004018 -0.001040 6 C -0.040297 -0.053384 -0.001172 0.004036 0.000026 -0.000132 7 H 0.494304 -0.046479 -0.000857 -0.001883 -0.000084 -0.000193 8 Cl -0.046479 16.966579 0.004767 -0.001133 -0.000193 -0.002524 9 Cl -0.000857 0.004767 16.931848 -0.046556 -0.000854 0.004769 10 H -0.001883 -0.001133 -0.046556 0.504175 -0.001889 -0.001143 11 H -0.000084 -0.000193 -0.000854 -0.001889 0.494288 -0.046497 12 Cl -0.000193 -0.002524 0.004769 -0.001143 -0.046497 16.966877 13 Cl -0.000006 -0.000020 -0.002402 -0.000186 -0.000843 0.004763 14 H 0.000009 -0.000005 -0.000186 -0.000090 -0.001884 -0.001142 15 H -0.000084 -0.000193 -0.000006 0.000009 -0.000084 -0.000193 16 Cl -0.000193 -0.002531 -0.000020 -0.000005 -0.000193 -0.002576 17 Cl -0.000856 0.004763 -0.002452 -0.000186 -0.000006 -0.000020 18 H -0.001884 -0.001128 -0.000186 -0.000090 0.000009 -0.000005 13 14 15 16 17 18 1 C -0.000188 0.000032 0.004020 -0.001048 -0.053626 -0.041494 2 C -0.001156 0.004043 0.000026 -0.000130 -0.001161 0.004039 3 C -0.053591 -0.041539 0.004015 -0.001051 -0.000192 0.000031 4 C 0.238541 0.381221 -0.040239 -0.053433 -0.001167 0.004042 5 C -0.053647 -0.041554 0.381791 0.229628 -0.053640 -0.041516 6 C -0.001152 0.004044 -0.040276 -0.053406 0.238525 0.381174 7 H -0.000006 0.000009 -0.000084 -0.000193 -0.000856 -0.001884 8 Cl -0.000020 -0.000005 -0.000193 -0.002531 0.004763 -0.001128 9 Cl -0.002402 -0.000186 -0.000006 -0.000020 -0.002452 -0.000186 10 H -0.000186 -0.000090 0.000009 -0.000005 -0.000186 -0.000090 11 H -0.000843 -0.001884 -0.000084 -0.000193 -0.000006 0.000009 12 Cl 0.004763 -0.001142 -0.000193 -0.002576 -0.000020 -0.000005 13 Cl 16.931679 -0.046529 -0.000849 0.004767 -0.002398 -0.000186 14 H -0.046529 0.504191 -0.001883 -0.001144 -0.000186 -0.000090 15 H -0.000849 -0.001883 0.494274 -0.046504 -0.000858 -0.001890 16 Cl 0.004767 -0.001144 -0.046504 16.966738 0.004769 -0.001138 17 Cl -0.002398 -0.000186 -0.000858 0.004769 16.931973 -0.046548 18 H -0.000186 -0.000090 -0.001890 -0.001138 -0.046548 0.504181 Mulliken atomic charges: 1 1 C -0.214229 2 C -0.218137 3 C -0.214168 4 C -0.218315 5 C -0.214049 6 C -0.218262 7 H 0.248942 8 Cl -0.042526 9 Cl -0.016610 10 H 0.242658 11 H 0.248935 12 Cl -0.042669 13 Cl -0.016596 14 H 0.242691 15 H 0.248922 16 Cl -0.042530 17 Cl -0.016735 18 H 0.242678 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C 0.024521 3 C 0.034767 4 C 0.024376 5 C 0.034873 6 C 0.024416 7 H 0.000000 8 Cl -0.042526 9 Cl -0.016610 10 H 0.000000 11 H 0.000000 12 Cl -0.042669 13 Cl -0.016596 14 H 0.000000 15 H 0.000000 16 Cl -0.042530 17 Cl -0.016735 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.325702 2 C 0.310712 3 C 0.325893 4 C 0.310990 5 C 0.325423 6 C 0.311175 7 H 0.005003 8 Cl -0.336649 9 Cl -0.305872 10 H 0.000639 11 H 0.005236 12 Cl -0.336753 13 Cl -0.305566 14 H 0.000800 15 H 0.004850 16 Cl -0.336932 17 Cl -0.305676 18 H 0.001027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.330705 2 C 0.311351 3 C 0.331129 4 C 0.311790 5 C 0.330273 6 C 0.312202 7 H 0.000000 8 Cl -0.336649 9 Cl -0.305872 10 H 0.000000 11 H 0.000000 12 Cl -0.336753 13 Cl -0.305566 14 H 0.000000 15 H 0.000000 16 Cl -0.336932 17 Cl -0.305676 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7405 Y= -0.0002 Z= 0.0000 Tot= 0.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9402 YY= -110.4777 ZZ= -110.4639 XY= -0.0046 XZ= 0.0041 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9796 YY= 3.4829 ZZ= 3.4967 XY= -0.0046 XZ= 0.0041 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5548 YYY= 0.4634 ZZZ= -0.1519 XYY= -2.2471 XXY= 0.0010 XXZ= -0.0002 XZZ= -2.2457 YZZ= -0.4657 YYZ= 0.1521 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0764 YYYY= -1353.1771 ZZZZ= -1352.1105 XXXY= 0.0531 XXXZ= -0.0360 YYYX= 15.6534 YYYZ= -0.0083 ZZZX= -5.1117 ZZZY= 0.0028 XXYY= -528.2480 XXZZ= -528.1244 YYZZ= -450.8976 XXYZ= -0.0142 YYXZ= 5.1227 ZZXY= -15.6733 N-N= 1.514811810594D+03 E-N=-1.012784960439D+04 KE= 2.982723144204D+03 Exact polarizability: 154.181 0.022 98.926 -0.009 -0.001 98.908 Approx polarizability: 259.882 0.058 136.840 -0.023 0.000 136.818 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317882 0.000482131 -0.000002901 2 6 -0.000838335 -0.000195416 0.000535886 3 6 -0.001348034 -0.000176660 -0.000418315 4 6 -0.000808441 0.000648368 0.000122716 5 6 -0.001286863 -0.000474943 0.000381359 6 6 -0.000780305 -0.000285863 -0.000618376 7 1 0.000018476 0.000072593 0.000037329 8 17 0.000957690 -0.000515360 -0.000147161 9 17 0.000939699 0.000226248 -0.000241162 10 1 0.000237631 0.000117074 -0.000132755 11 1 -0.000030728 -0.000053981 -0.000103924 12 17 0.000949417 0.000218497 0.000407965 13 17 0.000978223 -0.000320665 0.000058403 14 1 0.000170404 -0.000132629 -0.000043594 15 1 -0.000047918 -0.000081457 0.000084709 16 17 0.000996783 0.000269406 -0.000437135 17 17 0.000988962 0.000124200 0.000357928 18 1 0.000221221 0.000078457 0.000159028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348034 RMS 0.000548038 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41628719 A.U. after 9 cycles Convg = 0.5739D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 117.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56170-101.56168-101.56162-101.55641-101.55638 Alpha occ. eigenvalues -- -101.55634 -10.29969 -10.29967 -10.29966 -10.29854 Alpha occ. eigenvalues -- -10.29853 -10.29849 -9.47823 -9.47821 -9.47816 Alpha occ. eigenvalues -- -9.47280 -9.47277 -9.47273 -7.24248 -7.24246 Alpha occ. eigenvalues -- -7.24241 -7.23722 -7.23719 -7.23716 -7.23229 Alpha occ. eigenvalues -- -7.23227 -7.23222 -7.23198 -7.23195 -7.23189 Alpha occ. eigenvalues -- -7.22678 -7.22675 -7.22672 -7.22645 -7.22642 Alpha occ. eigenvalues -- -7.22638 -0.94944 -0.89756 -0.89754 -0.85830 Alpha occ. eigenvalues -- -0.85667 -0.85666 -0.77471 -0.74095 -0.74094 Alpha occ. eigenvalues -- -0.66600 -0.66595 -0.56116 -0.55791 -0.51151 Alpha occ. eigenvalues -- -0.50243 -0.47763 -0.47760 -0.47056 -0.47048 Alpha occ. eigenvalues -- -0.41963 -0.41958 -0.41299 -0.41296 -0.38659 Alpha occ. eigenvalues -- -0.34841 -0.34162 -0.34106 -0.34104 -0.33321 Alpha occ. eigenvalues -- -0.32939 -0.32938 -0.30711 -0.30709 -0.30308 Alpha occ. eigenvalues -- -0.30157 -0.30156 Alpha virt. eigenvalues -- -0.06229 -0.02577 -0.02573 0.00863 0.01925 Alpha virt. eigenvalues -- 0.01926 0.10382 0.10387 0.10665 0.10849 Alpha virt. eigenvalues -- 0.10854 0.13028 0.14239 0.14241 0.16832 Alpha virt. eigenvalues -- 0.16835 0.21817 0.26023 0.28979 0.30038 Alpha virt. eigenvalues -- 0.37231 0.37234 0.37560 0.39413 0.39415 Alpha virt. eigenvalues -- 0.40808 0.40813 0.41024 0.42367 0.42368 Alpha virt. eigenvalues -- 0.42665 0.44582 0.44792 0.46426 0.46430 Alpha virt. eigenvalues -- 0.48207 0.48216 0.50710 0.51252 0.52313 Alpha virt. eigenvalues -- 0.52752 0.52871 0.52876 0.53138 0.53141 Alpha virt. eigenvalues -- 0.54365 0.54374 0.60086 0.60097 0.62513 Alpha virt. eigenvalues -- 0.62527 0.65427 0.65430 0.67196 0.70069 Alpha virt. eigenvalues -- 0.74127 0.74149 0.75396 0.75417 0.75680 Alpha virt. eigenvalues -- 0.81541 0.82556 0.82563 0.83880 0.85123 Alpha virt. eigenvalues -- 0.85130 0.85183 0.85823 0.86589 0.86631 Alpha virt. eigenvalues -- 0.86633 0.89078 0.89079 0.90284 0.90295 Alpha virt. eigenvalues -- 0.90854 0.90855 0.92329 0.93662 0.96314 Alpha virt. eigenvalues -- 0.97913 0.97926 0.98546 1.02996 1.03002 Alpha virt. eigenvalues -- 1.05648 1.06721 1.06739 1.10580 1.13269 Alpha virt. eigenvalues -- 1.13277 1.17573 1.20270 1.22714 1.22721 Alpha virt. eigenvalues -- 1.25716 1.25739 1.38384 1.40628 1.40635 Alpha virt. eigenvalues -- 1.51428 1.51462 1.62590 1.64674 1.68393 Alpha virt. eigenvalues -- 1.69613 1.69625 1.80231 1.80248 1.81151 Alpha virt. eigenvalues -- 1.81170 1.83381 1.91506 1.91517 2.02586 Alpha virt. eigenvalues -- 2.07953 2.07956 2.13584 2.13589 2.19064 Alpha virt. eigenvalues -- 2.22203 2.22220 2.25382 2.25404 2.27475 Alpha virt. eigenvalues -- 2.32120 2.51745 2.51748 2.57588 2.57599 Alpha virt. eigenvalues -- 2.67144 2.77620 3.94199 4.11464 4.11483 Alpha virt. eigenvalues -- 4.23006 4.25734 4.25752 4.27430 4.35814 Alpha virt. eigenvalues -- 4.35824 4.47388 4.47391 4.52099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297239 0.284193 -0.033044 -0.019348 -0.033006 0.284216 2 C 0.284193 5.304963 0.284208 -0.033419 -0.019343 -0.033421 3 C -0.033044 0.284208 5.297239 0.284216 -0.033004 -0.019337 4 C -0.019348 -0.033419 0.284216 5.305040 0.284197 -0.033459 5 C -0.033006 -0.019343 -0.033004 0.284197 5.297167 0.284208 6 C 0.284216 -0.033421 -0.019337 -0.033459 0.284208 5.305036 7 H 0.381221 -0.041554 0.004044 0.000032 0.004043 -0.041539 8 Cl 0.238542 -0.053648 -0.001152 -0.000188 -0.001157 -0.053590 9 Cl -0.053432 0.229628 -0.053408 -0.001047 -0.000130 -0.001052 10 H -0.040239 0.381791 -0.040276 0.004020 0.000026 0.004015 11 H 0.004042 -0.041516 0.381174 -0.041494 0.004039 0.000031 12 Cl -0.001167 -0.053640 0.238523 -0.053626 -0.001160 -0.000192 13 Cl -0.000128 -0.001037 -0.053385 0.229647 -0.053442 -0.001033 14 H 0.000027 0.004022 -0.040297 0.381802 -0.040313 0.004023 15 H 0.004041 0.000031 0.004036 -0.041480 0.381207 -0.041516 16 Cl -0.001167 -0.000190 -0.001171 -0.053636 0.238517 -0.053610 17 Cl -0.053422 -0.001041 -0.000132 -0.001048 -0.053437 0.229632 18 H -0.040252 0.004018 0.000026 0.004021 -0.040276 0.381758 7 8 9 10 11 12 1 C 0.381221 0.238542 -0.053432 -0.040239 0.004042 -0.001167 2 C -0.041554 -0.053648 0.229628 0.381791 -0.041516 -0.053640 3 C 0.004044 -0.001152 -0.053408 -0.040276 0.381174 0.238523 4 C 0.000032 -0.000188 -0.001047 0.004020 -0.041494 -0.053626 5 C 0.004043 -0.001157 -0.000130 0.000026 0.004039 -0.001160 6 C -0.041539 -0.053590 -0.001052 0.004015 0.000031 -0.000192 7 H 0.504195 -0.046530 -0.001144 -0.001883 -0.000090 -0.000186 8 Cl -0.046530 16.931679 0.004767 -0.000849 -0.000186 -0.002398 9 Cl -0.001144 0.004767 16.966739 -0.046504 -0.001138 0.004769 10 H -0.001883 -0.000849 -0.046504 0.494274 -0.001889 -0.000858 11 H -0.000090 -0.000186 -0.001138 -0.001889 0.504178 -0.046548 12 Cl -0.000186 -0.002398 0.004769 -0.000858 -0.046548 16.931973 13 Cl -0.000005 -0.000020 -0.002528 -0.000193 -0.001128 0.004763 14 H 0.000009 -0.000006 -0.000193 -0.000084 -0.001884 -0.000856 15 H -0.000090 -0.000186 -0.000005 0.000009 -0.000090 -0.000186 16 Cl -0.000186 -0.002405 -0.000020 -0.000006 -0.000186 -0.002449 17 Cl -0.001142 0.004763 -0.002579 -0.000193 -0.000005 -0.000020 18 H -0.001884 -0.000843 -0.000193 -0.000084 0.000009 -0.000006 13 14 15 16 17 18 1 C -0.000128 0.000027 0.004041 -0.001167 -0.053422 -0.040252 2 C -0.001037 0.004022 0.000031 -0.000190 -0.001041 0.004018 3 C -0.053385 -0.040297 0.004036 -0.001171 -0.000132 0.000026 4 C 0.229647 0.381802 -0.041480 -0.053636 -0.001048 0.004021 5 C -0.053442 -0.040313 0.381207 0.238517 -0.053437 -0.040276 6 C -0.001033 0.004023 -0.041516 -0.053610 0.229632 0.381758 7 H -0.000005 0.000009 -0.000090 -0.000186 -0.001142 -0.001884 8 Cl -0.000020 -0.000006 -0.000186 -0.002405 0.004763 -0.000843 9 Cl -0.002528 -0.000193 -0.000005 -0.000020 -0.002579 -0.000193 10 H -0.000193 -0.000084 0.000009 -0.000006 -0.000193 -0.000084 11 H -0.001128 -0.001884 -0.000090 -0.000186 -0.000005 0.000009 12 Cl 0.004763 -0.000856 -0.000186 -0.002449 -0.000020 -0.000006 13 Cl 16.966578 -0.046479 -0.001133 0.004767 -0.002524 -0.000193 14 H -0.046479 0.494300 -0.001882 -0.000857 -0.000193 -0.000084 15 H -0.001133 -0.001882 0.504175 -0.046556 -0.001143 -0.001890 16 Cl 0.004767 -0.000857 -0.046556 16.931847 0.004769 -0.000853 17 Cl -0.002524 -0.000193 -0.001143 0.004769 16.966879 -0.046497 18 H -0.000193 -0.000084 -0.001890 -0.000853 -0.046497 0.494292 Mulliken atomic charges: 1 1 C -0.218316 2 C -0.214048 3 C -0.218261 4 C -0.214228 5 C -0.218137 6 C -0.214169 7 H 0.242689 8 Cl -0.016594 9 Cl -0.042530 10 H 0.248922 11 H 0.242680 12 Cl -0.016738 13 Cl -0.042527 14 H 0.248945 15 H 0.242658 16 Cl -0.016610 17 Cl -0.042667 18 H 0.248933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024373 2 C 0.034873 3 C 0.024419 4 C 0.034717 5 C 0.024521 6 C 0.034763 7 H 0.000000 8 Cl -0.016594 9 Cl -0.042530 10 H 0.000000 11 H 0.000000 12 Cl -0.016738 13 Cl -0.042527 14 H 0.000000 15 H 0.000000 16 Cl -0.016610 17 Cl -0.042667 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.310992 2 C 0.325423 3 C 0.311173 4 C 0.325698 5 C 0.310711 6 C 0.325896 7 H 0.000798 8 Cl -0.305568 9 Cl -0.336933 10 H 0.004850 11 H 0.001029 12 Cl -0.305676 13 Cl -0.336647 14 H 0.005006 15 H 0.000639 16 Cl -0.305872 17 Cl -0.336754 18 H 0.005234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.311791 2 C 0.330273 3 C 0.312202 4 C 0.330704 5 C 0.311350 6 C 0.331130 7 H 0.000000 8 Cl -0.305568 9 Cl -0.336933 10 H 0.000000 11 H 0.000000 12 Cl -0.305676 13 Cl -0.336647 14 H 0.000000 15 H 0.000000 16 Cl -0.305872 17 Cl -0.336754 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7405 Y= 0.0000 Z= -0.0001 Tot= 0.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9402 YY= -110.4778 ZZ= -110.4639 XY= -0.0046 XZ= 0.0040 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9796 YY= 3.4829 ZZ= 3.4967 XY= -0.0046 XZ= 0.0040 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5547 YYY= -0.4654 ZZZ= 0.1504 XYY= 2.2477 XXY= 0.0002 XXZ= 0.0010 XZZ= 2.2450 YZZ= 0.4650 YYZ= -0.1526 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0764 YYYY= -1353.1776 ZZZZ= -1352.1100 XXXY= 0.0526 XXXZ= -0.0363 YYYX= 15.6535 YYYZ= -0.0082 ZZZX= -5.1116 ZZZY= 0.0029 XXYY= -528.2482 XXZZ= -528.1242 YYZZ= -450.8976 XXYZ= -0.0142 YYXZ= 5.1228 ZZXY= -15.6733 N-N= 1.514811810594D+03 E-N=-1.012784960469D+04 KE= 2.982723144192D+03 Exact polarizability: 154.181 0.022 98.926 -0.009 -0.001 98.908 Approx polarizability: 259.882 0.058 136.840 -0.023 0.000 136.818 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809813 -0.000647974 -0.000122768 2 6 0.001286646 0.000474485 -0.000382126 3 6 0.000779462 0.000285676 0.000619091 4 6 0.001319138 -0.000481860 0.000002843 5 6 0.000838113 0.000194944 -0.000536667 6 6 0.001347298 0.000176432 0.000418910 7 1 -0.000171309 0.000132777 0.000043651 8 17 -0.000979198 0.000319904 -0.000058187 9 17 -0.000996724 -0.000268779 0.000437829 10 1 0.000047907 0.000081502 -0.000084638 11 1 -0.000220339 -0.000078392 -0.000158732 12 17 -0.000988321 -0.000124053 -0.000359142 13 17 -0.000958557 0.000514659 0.000147377 14 1 -0.000019382 -0.000072413 -0.000037273 15 1 -0.000237643 -0.000117023 0.000132830 16 17 -0.000939635 -0.000225607 0.000241868 17 17 -0.000948879 -0.000218333 -0.000409119 18 1 0.000031611 0.000054056 0.000104252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347298 RMS 0.000548114 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41618862 A.U. after 9 cycles Convg = 0.5459D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. Inv2: IOpt= 1 Iter= 1 AM= 7.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56369-101.56173-101.56096-101.55715-101.55621 Alpha occ. eigenvalues -- -101.55436 -10.30270 -10.30121 -10.30058 -10.29764 Alpha occ. eigenvalues -- -10.29697 -10.29549 -9.48016 -9.47821 -9.47742 Alpha occ. eigenvalues -- -9.47360 -9.47268 -9.47081 -7.24446 -7.24253 Alpha occ. eigenvalues -- -7.24174 -7.23795 -7.23704 -7.23519 -7.23420 Alpha occ. eigenvalues -- -7.23388 -7.23224 -7.23192 -7.23145 -7.23112 Alpha occ. eigenvalues -- -7.22761 -7.22728 -7.22668 -7.22636 -7.22481 Alpha occ. eigenvalues -- -7.22448 -0.94956 -0.89756 -0.89741 -0.86078 Alpha occ. eigenvalues -- -0.85665 -0.85415 -0.77499 -0.74099 -0.74076 Alpha occ. eigenvalues -- -0.66602 -0.66593 -0.56105 -0.55807 -0.51176 Alpha occ. eigenvalues -- -0.50245 -0.47762 -0.47738 -0.47059 -0.47043 Alpha occ. eigenvalues -- -0.41989 -0.41957 -0.41289 -0.41286 -0.38636 Alpha occ. eigenvalues -- -0.34686 -0.34421 -0.34171 -0.34027 -0.33199 Alpha occ. eigenvalues -- -0.33018 -0.32978 -0.30638 -0.30568 -0.30340 Alpha occ. eigenvalues -- -0.30237 -0.30168 Alpha virt. eigenvalues -- -0.06251 -0.02574 -0.02546 0.00777 0.01922 Alpha virt. eigenvalues -- 0.01999 0.10284 0.10375 0.10716 0.10801 Alpha virt. eigenvalues -- 0.10835 0.13054 0.14257 0.14299 0.16837 Alpha virt. eigenvalues -- 0.16856 0.21822 0.26029 0.29045 0.29965 Alpha virt. eigenvalues -- 0.37210 0.37276 0.37591 0.39344 0.39376 Alpha virt. eigenvalues -- 0.40821 0.40844 0.41056 0.42369 0.42401 Alpha virt. eigenvalues -- 0.42659 0.44571 0.44746 0.46384 0.46404 Alpha virt. eigenvalues -- 0.48208 0.48241 0.50795 0.51254 0.52192 Alpha virt. eigenvalues -- 0.52716 0.52894 0.52910 0.53174 0.53183 Alpha virt. eigenvalues -- 0.54346 0.54377 0.60083 0.60091 0.62515 Alpha virt. eigenvalues -- 0.62526 0.65399 0.65431 0.67227 0.70069 Alpha virt. eigenvalues -- 0.74136 0.74165 0.75381 0.75401 0.75677 Alpha virt. eigenvalues -- 0.81516 0.82555 0.82591 0.83831 0.85022 Alpha virt. eigenvalues -- 0.85099 0.85300 0.85974 0.86425 0.86648 Alpha virt. eigenvalues -- 0.86685 0.89032 0.89065 0.90293 0.90324 Alpha virt. eigenvalues -- 0.90827 0.90857 0.92378 0.93675 0.96306 Alpha virt. eigenvalues -- 0.97918 0.97935 0.98537 1.02997 1.03001 Alpha virt. eigenvalues -- 1.05655 1.06721 1.06742 1.10584 1.13256 Alpha virt. eigenvalues -- 1.13273 1.17583 1.20271 1.22711 1.22718 Alpha virt. eigenvalues -- 1.25723 1.25743 1.38379 1.40633 1.40636 Alpha virt. eigenvalues -- 1.51427 1.51461 1.62590 1.64670 1.68358 Alpha virt. eigenvalues -- 1.69616 1.69661 1.80226 1.80242 1.81151 Alpha virt. eigenvalues -- 1.81175 1.83388 1.91506 1.91516 2.02583 Alpha virt. eigenvalues -- 2.07953 2.07957 2.13581 2.13587 2.19064 Alpha virt. eigenvalues -- 2.22206 2.22217 2.25370 2.25404 2.27490 Alpha virt. eigenvalues -- 2.32125 2.51743 2.51744 2.57588 2.57602 Alpha virt. eigenvalues -- 2.67147 2.77622 3.94195 4.11466 4.11483 Alpha virt. eigenvalues -- 4.22983 4.25752 4.25777 4.27403 4.35817 Alpha virt. eigenvalues -- 4.35825 4.47379 4.47390 4.52112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301109 0.283228 -0.033069 -0.019348 -0.033086 0.283344 2 C 0.283228 5.301048 0.284021 -0.033335 -0.019342 -0.032908 3 C -0.033069 0.284021 5.301072 0.285092 -0.033515 -0.019336 4 C -0.019348 -0.033335 0.285092 5.300992 0.285208 -0.033431 5 C -0.033086 -0.019342 -0.033515 0.285208 5.300977 0.284250 6 C 0.283344 -0.032908 -0.019336 -0.033431 0.284250 5.301117 7 H 0.382366 -0.040729 0.004030 0.000031 0.004025 -0.040799 8 Cl 0.235837 -0.053500 -0.001150 -0.000176 -0.001189 -0.053442 9 Cl -0.053504 0.235141 -0.053483 -0.001282 -0.000171 -0.001027 10 H -0.040428 0.382025 -0.041134 0.004013 0.000030 0.004038 11 H 0.004051 -0.040566 0.381090 -0.041321 0.004013 0.000028 12 Cl -0.000931 -0.053554 0.233504 -0.053559 -0.001219 -0.000155 13 Cl -0.000142 -0.001004 -0.053547 0.232573 -0.053606 -0.001035 14 H 0.000027 0.004038 -0.041023 0.380532 -0.041129 0.004036 15 H 0.004049 0.000028 0.004013 -0.041293 0.380942 -0.040637 16 Cl -0.000934 -0.000150 -0.001199 -0.053580 0.233204 -0.053535 17 Cl -0.053502 -0.000985 -0.000169 -0.001286 -0.053523 0.234845 18 H -0.040425 0.004044 0.000030 0.004013 -0.041208 0.381837 7 8 9 10 11 12 1 C 0.382366 0.235837 -0.053504 -0.040428 0.004051 -0.000931 2 C -0.040729 -0.053500 0.235141 0.382025 -0.040566 -0.053554 3 C 0.004030 -0.001150 -0.053483 -0.041134 0.381090 0.233504 4 C 0.000031 -0.000176 -0.001282 0.004013 -0.041321 -0.053559 5 C 0.004025 -0.001189 -0.000171 0.000030 0.004013 -0.001219 6 C -0.040799 -0.053442 -0.001027 0.004038 0.000028 -0.000155 7 H 0.490668 -0.045806 -0.001145 -0.001939 -0.000086 -0.000185 8 Cl -0.045806 16.940094 0.004744 -0.001017 -0.000194 -0.002431 9 Cl -0.001145 0.004744 16.943892 -0.046116 -0.000853 0.004769 10 H -0.001939 -0.001017 -0.046116 0.494117 -0.001895 -0.001157 11 H -0.000086 -0.000194 -0.000853 -0.001895 0.502758 -0.046807 12 Cl -0.000185 -0.002431 0.004769 -0.001157 -0.046807 16.952986 13 Cl -0.000007 -0.000020 -0.002476 -0.000185 -0.001001 0.004784 14 H 0.000009 -0.000004 -0.000194 -0.000088 -0.001832 -0.000831 15 H -0.000086 -0.000194 -0.000005 0.000009 -0.000089 -0.000190 16 Cl -0.000184 -0.002445 -0.000020 -0.000006 -0.000189 -0.002554 17 Cl -0.001160 0.004743 -0.002472 -0.000189 -0.000005 -0.000020 18 H -0.001934 -0.000974 -0.000190 -0.000085 0.000009 -0.000006 13 14 15 16 17 18 1 C -0.000142 0.000027 0.004049 -0.000934 -0.053502 -0.040425 2 C -0.001004 0.004038 0.000028 -0.000150 -0.000985 0.004044 3 C -0.053547 -0.041023 0.004013 -0.001199 -0.000169 0.000030 4 C 0.232573 0.380532 -0.041293 -0.053580 -0.001286 0.004013 5 C -0.053606 -0.041129 0.380942 0.233204 -0.053523 -0.041208 6 C -0.001035 0.004036 -0.040637 -0.053535 0.234845 0.381837 7 H -0.000007 0.000009 -0.000086 -0.000184 -0.001160 -0.001934 8 Cl -0.000020 -0.000004 -0.000194 -0.002445 0.004743 -0.000974 9 Cl -0.002476 -0.000194 -0.000005 -0.000020 -0.002472 -0.000190 10 H -0.000185 -0.000088 0.000009 -0.000006 -0.000189 -0.000085 11 H -0.001001 -0.001832 -0.000089 -0.000189 -0.000005 0.000009 12 Cl 0.004784 -0.000831 -0.000190 -0.002554 -0.000020 -0.000006 13 Cl 16.957971 -0.047201 -0.000969 0.004790 -0.002481 -0.000185 14 H -0.047201 0.507972 -0.001824 -0.000851 -0.000194 -0.000088 15 H -0.000969 -0.001824 0.504351 -0.046943 -0.000837 -0.001883 16 Cl 0.004790 -0.000851 -0.046943 16.954491 0.004774 -0.001133 17 Cl -0.002481 -0.000194 -0.000837 0.004774 16.945661 -0.046237 18 H -0.000185 -0.000088 -0.001883 -0.001133 -0.046237 0.495695 Mulliken atomic charges: 1 1 C -0.218641 2 C -0.217500 3 C -0.215228 4 C -0.213843 5 C -0.214663 6 C -0.217190 7 H 0.252929 8 Cl -0.022876 9 Cl -0.025608 10 H 0.250007 11 H 0.242890 12 Cl -0.032444 13 Cl -0.036258 14 H 0.238644 15 H 0.241558 16 Cl -0.033536 17 Cl -0.026963 18 H 0.248721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034288 2 C 0.032507 3 C 0.027663 4 C 0.024801 5 C 0.026895 6 C 0.031531 7 H 0.000000 8 Cl -0.022876 9 Cl -0.025608 10 H 0.000000 11 H 0.000000 12 Cl -0.032444 13 Cl -0.036258 14 H 0.000000 15 H 0.000000 16 Cl -0.033536 17 Cl -0.026963 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.313468 2 C 0.315138 3 C 0.320476 4 C 0.323149 5 C 0.320895 6 C 0.316483 7 H 0.008345 8 Cl -0.313512 9 Cl -0.316894 10 H 0.005985 11 H 0.000911 12 Cl -0.324276 13 Cl -0.328576 14 H -0.002572 15 H -0.000484 16 Cl -0.325827 17 Cl -0.318084 18 H 0.005375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321813 2 C 0.321123 3 C 0.321387 4 C 0.320577 5 C 0.320411 6 C 0.321858 7 H 0.000000 8 Cl -0.313512 9 Cl -0.316894 10 H 0.000000 11 H 0.000000 12 Cl -0.324276 13 Cl -0.328576 14 H 0.000000 15 H 0.000000 16 Cl -0.325827 17 Cl -0.318084 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4752 Z= -0.0001 Tot= 0.4752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9378 YY= -110.4788 ZZ= -110.4638 XY= -0.0047 XZ= 0.0040 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9776 YY= 3.4813 ZZ= 3.4963 XY= -0.0047 XZ= 0.0040 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -3.2604 ZZZ= -0.0006 XYY= 0.2453 XXY= -1.5849 XXZ= 0.0001 XZZ= -0.2460 YZZ= -1.0869 YYZ= -0.0002 XYZ= 0.0802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0314 YYYY= -1353.1941 ZZZZ= -1352.1090 XXXY= 0.0534 XXXZ= -0.0360 YYYX= 15.6508 YYYZ= -0.0090 ZZZX= -5.1110 ZZZY= 0.0036 XXYY= -528.2412 XXZZ= -528.1145 YYZZ= -450.8989 XXYZ= -0.0142 YYXZ= 5.1219 ZZXY= -15.6709 N-N= 1.514811810594D+03 E-N=-1.012784983446D+04 KE= 2.982723198071D+03 Exact polarizability: 154.171 0.026 98.929 -0.008 -0.001 98.904 Approx polarizability: 259.854 0.065 136.847 -0.021 0.000 136.812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500151 -0.000323951 -0.000035280 2 6 -0.000228841 -0.000275737 -0.000045394 3 6 -0.000566682 -0.000402876 0.000205193 4 6 0.000968927 -0.000155237 0.000090247 5 6 -0.000641533 -0.000547215 -0.000208110 6 6 -0.000033391 -0.000518919 -0.000007004 7 1 -0.000092561 0.000071136 0.000046623 8 17 -0.000396002 0.000306699 -0.000106947 9 17 0.000209622 0.000410530 0.000112526 10 1 0.000151867 0.000032462 -0.000138937 11 1 -0.000119448 -0.000144030 -0.000107904 12 17 0.000104240 0.000486143 0.000006689 13 17 -0.000327100 0.000508703 0.000098135 14 1 0.000062166 -0.000118813 -0.000033245 15 1 -0.000133954 -0.000162686 0.000078154 16 17 0.000218394 0.000455922 -0.000076852 17 17 0.000192074 0.000390679 -0.000035001 18 1 0.000132071 -0.000012809 0.000157107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968927 RMS 0.000297778 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41618848 A.U. after 9 cycles Convg = 0.5436D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56369-101.56173-101.56096-101.55715-101.55621 Alpha occ. eigenvalues -- -101.55436 -10.30270 -10.30121 -10.30058 -10.29764 Alpha occ. eigenvalues -- -10.29697 -10.29549 -9.48016 -9.47821 -9.47742 Alpha occ. eigenvalues -- -9.47360 -9.47268 -9.47081 -7.24446 -7.24253 Alpha occ. eigenvalues -- -7.24174 -7.23795 -7.23704 -7.23519 -7.23420 Alpha occ. eigenvalues -- -7.23388 -7.23224 -7.23192 -7.23145 -7.23112 Alpha occ. eigenvalues -- -7.22761 -7.22728 -7.22668 -7.22636 -7.22481 Alpha occ. eigenvalues -- -7.22448 -0.94956 -0.89756 -0.89741 -0.86078 Alpha occ. eigenvalues -- -0.85665 -0.85415 -0.77499 -0.74099 -0.74076 Alpha occ. eigenvalues -- -0.66602 -0.66593 -0.56105 -0.55807 -0.51176 Alpha occ. eigenvalues -- -0.50245 -0.47762 -0.47738 -0.47059 -0.47043 Alpha occ. eigenvalues -- -0.41989 -0.41957 -0.41289 -0.41286 -0.38636 Alpha occ. eigenvalues -- -0.34686 -0.34421 -0.34171 -0.34027 -0.33199 Alpha occ. eigenvalues -- -0.33018 -0.32978 -0.30638 -0.30568 -0.30340 Alpha occ. eigenvalues -- -0.30237 -0.30169 Alpha virt. eigenvalues -- -0.06251 -0.02574 -0.02546 0.00777 0.01922 Alpha virt. eigenvalues -- 0.01999 0.10284 0.10375 0.10715 0.10801 Alpha virt. eigenvalues -- 0.10835 0.13054 0.14257 0.14299 0.16837 Alpha virt. eigenvalues -- 0.16856 0.21822 0.26029 0.29045 0.29965 Alpha virt. eigenvalues -- 0.37210 0.37276 0.37591 0.39344 0.39376 Alpha virt. eigenvalues -- 0.40821 0.40844 0.41057 0.42369 0.42401 Alpha virt. eigenvalues -- 0.42659 0.44571 0.44746 0.46384 0.46404 Alpha virt. eigenvalues -- 0.48208 0.48241 0.50795 0.51254 0.52193 Alpha virt. eigenvalues -- 0.52716 0.52894 0.52910 0.53174 0.53183 Alpha virt. eigenvalues -- 0.54346 0.54377 0.60083 0.60091 0.62515 Alpha virt. eigenvalues -- 0.62526 0.65399 0.65431 0.67227 0.70069 Alpha virt. eigenvalues -- 0.74136 0.74165 0.75381 0.75401 0.75677 Alpha virt. eigenvalues -- 0.81516 0.82555 0.82591 0.83831 0.85022 Alpha virt. eigenvalues -- 0.85099 0.85300 0.85974 0.86425 0.86648 Alpha virt. eigenvalues -- 0.86685 0.89031 0.89065 0.90293 0.90324 Alpha virt. eigenvalues -- 0.90827 0.90857 0.92378 0.93674 0.96306 Alpha virt. eigenvalues -- 0.97918 0.97935 0.98537 1.02997 1.03001 Alpha virt. eigenvalues -- 1.05655 1.06721 1.06742 1.10584 1.13256 Alpha virt. eigenvalues -- 1.13273 1.17583 1.20271 1.22711 1.22718 Alpha virt. eigenvalues -- 1.25723 1.25743 1.38379 1.40633 1.40636 Alpha virt. eigenvalues -- 1.51427 1.51461 1.62590 1.64670 1.68357 Alpha virt. eigenvalues -- 1.69616 1.69661 1.80226 1.80242 1.81151 Alpha virt. eigenvalues -- 1.81175 1.83388 1.91506 1.91516 2.02583 Alpha virt. eigenvalues -- 2.07953 2.07957 2.13581 2.13587 2.19064 Alpha virt. eigenvalues -- 2.22206 2.22217 2.25370 2.25404 2.27490 Alpha virt. eigenvalues -- 2.32125 2.51743 2.51744 2.57588 2.57602 Alpha virt. eigenvalues -- 2.67147 2.77622 3.94195 4.11466 4.11483 Alpha virt. eigenvalues -- 4.22983 4.25752 4.25778 4.27403 4.35817 Alpha virt. eigenvalues -- 4.35825 4.47379 4.47390 4.52112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300988 0.285210 -0.033431 -0.019348 -0.033337 0.285095 2 C 0.285210 5.300976 0.284249 -0.033085 -0.019342 -0.033517 3 C -0.033431 0.284249 5.301121 0.283341 -0.032906 -0.019336 4 C -0.019348 -0.033085 0.283341 5.301113 0.283227 -0.033069 5 C -0.033337 -0.019342 -0.032906 0.283227 5.301049 0.284022 6 C 0.285095 -0.033517 -0.019336 -0.033069 0.284022 5.301068 7 H 0.380532 -0.041129 0.004036 0.000027 0.004039 -0.041023 8 Cl 0.232574 -0.053607 -0.001034 -0.000142 -0.001005 -0.053546 9 Cl -0.053578 0.233204 -0.053536 -0.000933 -0.000150 -0.001200 10 H -0.041293 0.380942 -0.040637 0.004048 0.000028 0.004013 11 H 0.004013 -0.041208 0.381837 -0.040425 0.004044 0.000030 12 Cl -0.001286 -0.053522 0.234844 -0.053503 -0.000984 -0.000169 13 Cl -0.000176 -0.001188 -0.053443 0.235836 -0.053499 -0.001150 14 H 0.000031 0.004025 -0.040799 0.382366 -0.040729 0.004030 15 H 0.004013 0.000030 0.004038 -0.040428 0.382025 -0.041134 16 Cl -0.001283 -0.000171 -0.001026 -0.053505 0.235141 -0.053482 17 Cl -0.053558 -0.001220 -0.000155 -0.000931 -0.053554 0.233506 18 H -0.041321 0.004013 0.000028 0.004051 -0.040566 0.381090 7 8 9 10 11 12 1 C 0.380532 0.232574 -0.053578 -0.041293 0.004013 -0.001286 2 C -0.041129 -0.053607 0.233204 0.380942 -0.041208 -0.053522 3 C 0.004036 -0.001034 -0.053536 -0.040637 0.381837 0.234844 4 C 0.000027 -0.000142 -0.000933 0.004048 -0.040425 -0.053503 5 C 0.004039 -0.001005 -0.000150 0.000028 0.004044 -0.000984 6 C -0.041023 -0.053546 -0.001200 0.004013 0.000030 -0.000169 7 H 0.507976 -0.047201 -0.000851 -0.001824 -0.000088 -0.000194 8 Cl -0.047201 16.957970 0.004790 -0.000969 -0.000185 -0.002481 9 Cl -0.000851 0.004790 16.954492 -0.046943 -0.001133 0.004774 10 H -0.001824 -0.000969 -0.046943 0.504351 -0.001882 -0.000837 11 H -0.000088 -0.000185 -0.001133 -0.001882 0.495692 -0.046236 12 Cl -0.000194 -0.002481 0.004774 -0.000837 -0.046236 16.945660 13 Cl -0.000004 -0.000020 -0.002442 -0.000194 -0.000974 0.004743 14 H 0.000009 -0.000007 -0.000184 -0.000086 -0.001933 -0.001160 15 H -0.000088 -0.000185 -0.000006 0.000009 -0.000085 -0.000189 16 Cl -0.000194 -0.002479 -0.000020 -0.000005 -0.000190 -0.002469 17 Cl -0.000831 0.004783 -0.002557 -0.000190 -0.000006 -0.000020 18 H -0.001833 -0.001001 -0.000189 -0.000089 0.000009 -0.000005 13 14 15 16 17 18 1 C -0.000176 0.000031 0.004013 -0.001283 -0.053558 -0.041321 2 C -0.001188 0.004025 0.000030 -0.000171 -0.001220 0.004013 3 C -0.053443 -0.040799 0.004038 -0.001026 -0.000155 0.000028 4 C 0.235836 0.382366 -0.040428 -0.053505 -0.000931 0.004051 5 C -0.053499 -0.040729 0.382025 0.235141 -0.053554 -0.040566 6 C -0.001150 0.004030 -0.041134 -0.053482 0.233506 0.381090 7 H -0.000004 0.000009 -0.000088 -0.000194 -0.000831 -0.001833 8 Cl -0.000020 -0.000007 -0.000185 -0.002479 0.004783 -0.001001 9 Cl -0.002442 -0.000184 -0.000006 -0.000020 -0.002557 -0.000189 10 H -0.000194 -0.000086 0.000009 -0.000005 -0.000190 -0.000089 11 H -0.000974 -0.001933 -0.000085 -0.000190 -0.000006 0.000009 12 Cl 0.004743 -0.001160 -0.000189 -0.002469 -0.000020 -0.000005 13 Cl 16.940093 -0.045805 -0.001017 0.004744 -0.002431 -0.000194 14 H -0.045805 0.490665 -0.001938 -0.001145 -0.000185 -0.000086 15 H -0.001017 -0.001938 0.494117 -0.046116 -0.001157 -0.001896 16 Cl 0.004744 -0.001145 -0.046116 16.943892 0.004769 -0.000853 17 Cl -0.002431 -0.000185 -0.001157 0.004769 16.952986 -0.046808 18 H -0.000194 -0.000086 -0.001896 -0.000853 -0.046808 0.502762 Mulliken atomic charges: 1 1 C -0.213845 2 C -0.214663 3 C -0.217188 4 C -0.218640 5 C -0.217500 6 C -0.215229 7 H 0.238642 8 Cl -0.036256 9 Cl -0.033537 10 H 0.241558 11 H 0.248723 12 Cl -0.026965 13 Cl -0.022878 14 H 0.252931 15 H 0.250007 16 Cl -0.025608 17 Cl -0.032442 18 H 0.242888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024797 2 C 0.026896 3 C 0.031535 4 C 0.034291 5 C 0.032507 6 C 0.027659 7 H 0.000000 8 Cl -0.036256 9 Cl -0.033537 10 H 0.000000 11 H 0.000000 12 Cl -0.026965 13 Cl -0.022878 14 H 0.000000 15 H 0.000000 16 Cl -0.025608 17 Cl -0.032442 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.323152 2 C 0.320895 3 C 0.316481 4 C 0.313464 5 C 0.315138 6 C 0.320479 7 H -0.002575 8 Cl -0.328576 9 Cl -0.325828 10 H -0.000484 11 H 0.005377 12 Cl -0.318083 13 Cl -0.313509 14 H 0.008347 15 H 0.005984 16 Cl -0.316895 17 Cl -0.324277 18 H 0.000909 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.320577 2 C 0.320412 3 C 0.321858 4 C 0.321812 5 C 0.321122 6 C 0.321387 7 H 0.000000 8 Cl -0.328576 9 Cl -0.325828 10 H 0.000000 11 H 0.000000 12 Cl -0.318083 13 Cl -0.313509 14 H 0.000000 15 H 0.000000 16 Cl -0.316895 17 Cl -0.324277 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4751 Z= -0.0001 Tot= 0.4751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9378 YY= -110.4788 ZZ= -110.4638 XY= -0.0047 XZ= 0.0040 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9776 YY= 3.4813 ZZ= 3.4963 XY= -0.0047 XZ= 0.0040 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 3.2583 ZZZ= -0.0009 XYY= -0.2446 XXY= 1.5860 XXZ= 0.0007 XZZ= 0.2454 YZZ= 1.0862 YYZ= -0.0003 XYZ= -0.0804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0316 YYYY= -1353.1938 ZZZZ= -1352.1089 XXXY= 0.0533 XXXZ= -0.0360 YYYX= 15.6504 YYYZ= -0.0089 ZZZX= -5.1110 ZZZY= 0.0036 XXYY= -528.2411 XXZZ= -528.1145 YYZZ= -450.8989 XXYZ= -0.0142 YYXZ= 5.1219 ZZXY= -15.6709 N-N= 1.514811810594D+03 E-N=-1.012784983497D+04 KE= 2.982723198028D+03 Exact polarizability: 154.171 0.026 98.929 -0.008 -0.001 98.904 Approx polarizability: 259.854 0.065 136.847 -0.021 0.000 136.812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967543 0.000155515 -0.000090305 2 6 0.000641327 0.000546763 0.000207331 3 6 0.000032618 0.000518703 0.000007679 4 6 -0.000498901 0.000324339 0.000035228 5 6 0.000228609 0.000275258 0.000044624 6 6 0.000565873 0.000402678 -0.000204558 7 1 -0.000063082 0.000118972 0.000033302 8 17 0.000326145 -0.000509393 -0.000097915 9 17 -0.000218349 -0.000455292 0.000077560 10 1 0.000133938 0.000162733 -0.000078081 11 1 -0.000131189 0.000012887 -0.000156796 12 17 -0.000191487 -0.000390533 0.000033808 13 17 0.000395110 -0.000307469 0.000107159 14 1 0.000091665 -0.000070970 -0.000046567 15 1 -0.000151874 -0.000032414 0.000139010 16 17 -0.000209546 -0.000409892 -0.000111833 17 17 -0.000103646 -0.000485977 -0.000007863 18 1 0.000120332 0.000144091 0.000108217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967543 RMS 0.000297504 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41618857 A.U. after 9 cycles Convg = 0.5459D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56334-101.56277-101.55952-101.55853-101.55518 Alpha occ. eigenvalues -- -101.55477 -10.30244 -10.30199 -10.29947 -10.29871 Alpha occ. eigenvalues -- -10.29619 -10.29578 -9.47980 -9.47925 -9.47598 Alpha occ. eigenvalues -- -9.47499 -9.47164 -9.47121 -7.24410 -7.24355 Alpha occ. eigenvalues -- -7.24031 -7.23933 -7.23601 -7.23559 -7.23384 Alpha occ. eigenvalues -- -7.23352 -7.23328 -7.23296 -7.23000 -7.22968 Alpha occ. eigenvalues -- -7.22900 -7.22868 -7.22565 -7.22532 -7.22521 Alpha occ. eigenvalues -- -7.22489 -0.94956 -0.89755 -0.89742 -0.86077 Alpha occ. eigenvalues -- -0.85665 -0.85415 -0.77499 -0.74099 -0.74076 Alpha occ. eigenvalues -- -0.66598 -0.66597 -0.56105 -0.55807 -0.51176 Alpha occ. eigenvalues -- -0.50245 -0.47765 -0.47736 -0.47053 -0.47048 Alpha occ. eigenvalues -- -0.41984 -0.41962 -0.41289 -0.41286 -0.38636 Alpha occ. eigenvalues -- -0.34686 -0.34420 -0.34173 -0.34025 -0.33198 Alpha occ. eigenvalues -- -0.33024 -0.32973 -0.30636 -0.30574 -0.30329 Alpha occ. eigenvalues -- -0.30246 -0.30168 Alpha virt. eigenvalues -- -0.06252 -0.02573 -0.02548 0.00777 0.01923 Alpha virt. eigenvalues -- 0.01999 0.10287 0.10371 0.10716 0.10795 Alpha virt. eigenvalues -- 0.10841 0.13054 0.14256 0.14299 0.16840 Alpha virt. eigenvalues -- 0.16853 0.21822 0.26029 0.29045 0.29965 Alpha virt. eigenvalues -- 0.37211 0.37275 0.37591 0.39343 0.39377 Alpha virt. eigenvalues -- 0.40818 0.40847 0.41055 0.42368 0.42401 Alpha virt. eigenvalues -- 0.42660 0.44571 0.44746 0.46386 0.46403 Alpha virt. eigenvalues -- 0.48211 0.48238 0.50795 0.51254 0.52192 Alpha virt. eigenvalues -- 0.52717 0.52891 0.52911 0.53172 0.53185 Alpha virt. eigenvalues -- 0.54353 0.54370 0.60080 0.60094 0.62512 Alpha virt. eigenvalues -- 0.62529 0.65402 0.65428 0.67227 0.70069 Alpha virt. eigenvalues -- 0.74143 0.74158 0.75380 0.75402 0.75677 Alpha virt. eigenvalues -- 0.81516 0.82549 0.82597 0.83831 0.85017 Alpha virt. eigenvalues -- 0.85106 0.85298 0.85974 0.86425 0.86648 Alpha virt. eigenvalues -- 0.86685 0.89032 0.89064 0.90282 0.90335 Alpha virt. eigenvalues -- 0.90829 0.90855 0.92377 0.93675 0.96306 Alpha virt. eigenvalues -- 0.97923 0.97931 0.98537 1.02991 1.03007 Alpha virt. eigenvalues -- 1.05655 1.06724 1.06740 1.10584 1.13263 Alpha virt. eigenvalues -- 1.13265 1.17583 1.20271 1.22711 1.22717 Alpha virt. eigenvalues -- 1.25720 1.25746 1.38379 1.40628 1.40641 Alpha virt. eigenvalues -- 1.51427 1.51461 1.62590 1.64670 1.68357 Alpha virt. eigenvalues -- 1.69626 1.69651 1.80225 1.80244 1.81156 Alpha virt. eigenvalues -- 1.81170 1.83388 1.91505 1.91517 2.02583 Alpha virt. eigenvalues -- 2.07953 2.07957 2.13581 2.13587 2.19064 Alpha virt. eigenvalues -- 2.22200 2.22223 2.25378 2.25395 2.27491 Alpha virt. eigenvalues -- 2.32125 2.51741 2.51746 2.57590 2.57600 Alpha virt. eigenvalues -- 2.67147 2.77622 3.94195 4.11464 4.11485 Alpha virt. eigenvalues -- 4.22984 4.25737 4.25793 4.27403 4.35811 Alpha virt. eigenvalues -- 4.35831 4.47376 4.47392 4.52112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301108 0.284580 -0.033498 -0.019348 -0.032933 0.283547 2 C 0.284580 5.300949 0.285323 -0.033491 -0.019342 -0.033179 3 C -0.033498 0.285323 5.301001 0.284819 -0.033242 -0.019336 4 C -0.019348 -0.033491 0.284819 5.301102 0.283701 -0.033003 5 C -0.032933 -0.019342 -0.033242 0.283701 5.301041 0.283175 6 C 0.283547 -0.033179 -0.019336 -0.033003 0.283175 5.301112 7 H 0.381617 -0.041330 0.004015 0.000029 0.004051 -0.040482 8 Cl 0.234365 -0.053549 -0.001262 -0.000160 -0.000946 -0.053477 9 Cl -0.053575 0.232852 -0.053566 -0.001142 -0.000147 -0.000956 10 H -0.040728 0.380717 -0.041271 0.004023 0.000027 0.004040 11 H 0.004028 -0.041210 0.380573 -0.040836 0.004040 0.000027 12 Cl -0.001105 -0.053599 0.232689 -0.053574 -0.000966 -0.000147 13 Cl -0.000157 -0.001250 -0.053505 0.234013 -0.053543 -0.000926 14 H 0.000029 0.004015 -0.041349 0.381423 -0.040527 0.004053 15 H 0.004038 0.000031 0.004010 -0.040969 0.382206 -0.040522 16 Cl -0.001074 -0.000174 -0.001267 -0.053496 0.235503 -0.053471 17 Cl -0.053482 -0.001236 -0.000178 -0.001111 -0.053497 0.235683 18 H -0.040889 0.004016 0.000031 0.004035 -0.040580 0.382256 7 8 9 10 11 12 1 C 0.381617 0.234365 -0.053575 -0.040728 0.004028 -0.001105 2 C -0.041330 -0.053549 0.232852 0.380717 -0.041210 -0.053599 3 C 0.004015 -0.001262 -0.053566 -0.041271 0.380573 0.232689 4 C 0.000029 -0.000160 -0.001142 0.004023 -0.040836 -0.053574 5 C 0.004051 -0.000946 -0.000147 0.000027 0.004040 -0.000966 6 C -0.040482 -0.053477 -0.000956 0.004040 0.000027 -0.000147 7 H 0.498313 -0.046430 -0.001100 -0.001857 -0.000089 -0.000186 8 Cl -0.046430 16.948074 0.004779 -0.000810 -0.000193 -0.002492 9 Cl -0.001100 0.004779 16.956465 -0.047097 -0.000887 0.004794 10 H -0.001857 -0.000810 -0.047097 0.506305 -0.001826 -0.000925 11 H -0.000089 -0.000193 -0.000887 -0.001826 0.507248 -0.047163 12 Cl -0.000186 -0.002492 0.004794 -0.000925 -0.047163 16.957535 13 Cl -0.000006 -0.000020 -0.002502 -0.000192 -0.000804 0.004779 14 H 0.000009 -0.000005 -0.000187 -0.000089 -0.001846 -0.001067 15 H -0.000085 -0.000187 -0.000007 0.000009 -0.000087 -0.000184 16 Cl -0.000191 -0.002428 -0.000020 -0.000004 -0.000195 -0.002510 17 Cl -0.000932 0.004749 -0.002504 -0.000195 -0.000004 -0.000020 18 H -0.001920 -0.001157 -0.000184 -0.000087 0.000009 -0.000007 13 14 15 16 17 18 1 C -0.000157 0.000029 0.004038 -0.001074 -0.053482 -0.040889 2 C -0.001250 0.004015 0.000031 -0.000174 -0.001236 0.004016 3 C -0.053505 -0.041349 0.004010 -0.001267 -0.000178 0.000031 4 C 0.234013 0.381423 -0.040969 -0.053496 -0.001111 0.004035 5 C -0.053543 -0.040527 0.382206 0.235503 -0.053497 -0.040580 6 C -0.000926 0.004053 -0.040522 -0.053471 0.235683 0.382256 7 H -0.000006 0.000009 -0.000085 -0.000191 -0.000932 -0.001920 8 Cl -0.000020 -0.000005 -0.000187 -0.002428 0.004749 -0.001157 9 Cl -0.002502 -0.000187 -0.000007 -0.000020 -0.002504 -0.000184 10 H -0.000192 -0.000089 0.000009 -0.000004 -0.000195 -0.000087 11 H -0.000804 -0.001846 -0.000087 -0.000195 -0.000004 0.000009 12 Cl 0.004779 -0.001067 -0.000184 -0.002510 -0.000020 -0.000007 13 Cl 16.949977 -0.046577 -0.001162 0.004759 -0.002424 -0.000186 14 H -0.046577 0.500136 -0.001907 -0.000899 -0.000192 -0.000085 15 H -0.001162 -0.001907 0.492224 -0.045962 -0.001079 -0.001950 16 Cl 0.004759 -0.000899 -0.045962 16.941922 0.004744 -0.001105 17 Cl -0.002424 -0.000192 -0.001079 0.004744 16.941122 -0.045880 18 H -0.000186 -0.000085 -0.001950 -0.001105 -0.045880 0.491337 Mulliken atomic charges: 1 1 C -0.216525 2 C -0.214123 3 C -0.213985 4 C -0.216015 5 C -0.218022 6 C -0.218394 7 H 0.246574 8 Cl -0.028849 9 Cl -0.035015 10 H 0.239960 11 H 0.239215 12 Cl -0.035852 13 Cl -0.030273 14 H 0.245068 15 H 0.251584 16 Cl -0.024132 17 Cl -0.023564 18 H 0.252349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030049 2 C 0.025837 3 C 0.025230 4 C 0.029053 5 C 0.033561 6 C 0.033955 7 H 0.000000 8 Cl -0.028849 9 Cl -0.035015 10 H 0.000000 11 H 0.000000 12 Cl -0.035852 13 Cl -0.030273 14 H 0.000000 15 H 0.000000 16 Cl -0.024132 17 Cl -0.023564 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317767 2 C 0.321967 3 C 0.322942 4 C 0.318809 5 C 0.314079 6 C 0.314046 7 H 0.003494 8 Cl -0.320275 9 Cl -0.327472 10 H -0.001705 11 H -0.001900 12 Cl -0.328075 13 Cl -0.321881 14 H 0.002343 15 H 0.007185 16 Cl -0.315229 17 Cl -0.314238 18 H 0.008142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321261 2 C 0.320263 3 C 0.321042 4 C 0.321152 5 C 0.321263 6 C 0.322188 7 H 0.000000 8 Cl -0.320275 9 Cl -0.327472 10 H 0.000000 11 H 0.000000 12 Cl -0.328075 13 Cl -0.321881 14 H 0.000000 15 H 0.000000 16 Cl -0.315229 17 Cl -0.314238 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.4751 Tot= 0.4751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9378 YY= -110.4777 ZZ= -110.4650 XY= -0.0045 XZ= 0.0041 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9776 YY= 3.4825 ZZ= 3.4951 XY= -0.0045 XZ= 0.0041 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0011 ZZZ= -3.2588 XYY= 0.0808 XXY= 0.0002 XXZ= -1.5835 XZZ= -0.0801 YZZ= -0.0001 YYZ= -1.0869 XYZ= -0.2453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0314 YYYY= -1353.1741 ZZZZ= -1352.1250 XXXY= 0.0524 XXXZ= -0.0364 YYYX= 15.6513 YYYZ= -0.0075 ZZZX= -5.1110 ZZZY= 0.0021 XXYY= -528.2383 XXZZ= -528.1174 YYZZ= -450.9008 XXYZ= -0.0142 YYXZ= 5.1220 ZZXY= -15.6707 N-N= 1.514811810594D+03 E-N=-1.012784983444D+04 KE= 2.982723198086D+03 Exact polarizability: 154.171 0.019 98.922 -0.010 -0.001 98.911 Approx polarizability: 259.854 0.051 136.834 -0.025 0.000 136.825 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159653 -0.000063070 -0.000564810 2 6 0.000801110 0.000011442 -0.000248882 3 6 -0.000938037 0.000153659 -0.000178249 4 6 0.000316338 0.000118909 -0.000437156 5 6 0.000390762 -0.000265211 -0.000410175 6 6 -0.000409742 0.000043723 -0.000383110 7 1 -0.000077360 0.000111626 -0.000046990 8 17 -0.000073297 -0.000096814 0.000340934 9 17 -0.000298058 -0.000001938 0.000521281 10 1 0.000131702 0.000067501 -0.000149846 11 1 -0.000113123 -0.000040258 -0.000159506 12 17 0.000287979 0.000032123 0.000440933 13 17 -0.000004348 0.000087994 0.000546722 14 1 0.000073533 -0.000098096 -0.000127852 15 1 -0.000155342 -0.000128041 0.000059245 16 17 -0.000289293 0.000037406 0.000320928 17 17 0.000375799 -0.000059975 0.000385011 18 1 0.000141030 0.000089020 0.000091521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938037 RMS 0.000297365 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 216 basis functions, 504 primitive gaussians, 216 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1514.8118105938 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 The nuclear repulsion energy is now 1514.8118105938 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -2993.41618846 A.U. after 9 cycles Convg = 0.5441D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 216 NOA= 72 NOB= 72 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56334-101.56277-101.55952-101.55853-101.55518 Alpha occ. eigenvalues -- -101.55477 -10.30244 -10.30199 -10.29947 -10.29871 Alpha occ. eigenvalues -- -10.29619 -10.29578 -9.47980 -9.47925 -9.47598 Alpha occ. eigenvalues -- -9.47499 -9.47164 -9.47121 -7.24410 -7.24355 Alpha occ. eigenvalues -- -7.24031 -7.23933 -7.23601 -7.23559 -7.23384 Alpha occ. eigenvalues -- -7.23352 -7.23328 -7.23296 -7.23000 -7.22968 Alpha occ. eigenvalues -- -7.22900 -7.22868 -7.22565 -7.22532 -7.22521 Alpha occ. eigenvalues -- -7.22489 -0.94956 -0.89755 -0.89742 -0.86077 Alpha occ. eigenvalues -- -0.85665 -0.85415 -0.77499 -0.74099 -0.74076 Alpha occ. eigenvalues -- -0.66598 -0.66597 -0.56105 -0.55807 -0.51176 Alpha occ. eigenvalues -- -0.50245 -0.47765 -0.47736 -0.47053 -0.47048 Alpha occ. eigenvalues -- -0.41984 -0.41962 -0.41289 -0.41286 -0.38636 Alpha occ. eigenvalues -- -0.34686 -0.34420 -0.34173 -0.34025 -0.33198 Alpha occ. eigenvalues -- -0.33024 -0.32973 -0.30636 -0.30574 -0.30329 Alpha occ. eigenvalues -- -0.30246 -0.30168 Alpha virt. eigenvalues -- -0.06252 -0.02573 -0.02548 0.00777 0.01923 Alpha virt. eigenvalues -- 0.01999 0.10287 0.10371 0.10716 0.10795 Alpha virt. eigenvalues -- 0.10841 0.13054 0.14256 0.14299 0.16840 Alpha virt. eigenvalues -- 0.16853 0.21822 0.26029 0.29045 0.29965 Alpha virt. eigenvalues -- 0.37211 0.37275 0.37591 0.39343 0.39377 Alpha virt. eigenvalues -- 0.40818 0.40847 0.41056 0.42368 0.42401 Alpha virt. eigenvalues -- 0.42660 0.44571 0.44746 0.46386 0.46403 Alpha virt. eigenvalues -- 0.48211 0.48238 0.50795 0.51254 0.52193 Alpha virt. eigenvalues -- 0.52717 0.52891 0.52911 0.53172 0.53185 Alpha virt. eigenvalues -- 0.54353 0.54370 0.60080 0.60094 0.62512 Alpha virt. eigenvalues -- 0.62529 0.65402 0.65428 0.67227 0.70069 Alpha virt. eigenvalues -- 0.74143 0.74158 0.75380 0.75402 0.75677 Alpha virt. eigenvalues -- 0.81516 0.82549 0.82597 0.83831 0.85017 Alpha virt. eigenvalues -- 0.85106 0.85298 0.85974 0.86425 0.86648 Alpha virt. eigenvalues -- 0.86685 0.89032 0.89064 0.90282 0.90335 Alpha virt. eigenvalues -- 0.90829 0.90855 0.92377 0.93674 0.96306 Alpha virt. eigenvalues -- 0.97923 0.97931 0.98537 1.02991 1.03007 Alpha virt. eigenvalues -- 1.05655 1.06724 1.06740 1.10584 1.13263 Alpha virt. eigenvalues -- 1.13265 1.17583 1.20271 1.22711 1.22717 Alpha virt. eigenvalues -- 1.25720 1.25746 1.38379 1.40628 1.40641 Alpha virt. eigenvalues -- 1.51427 1.51461 1.62590 1.64670 1.68357 Alpha virt. eigenvalues -- 1.69626 1.69651 1.80225 1.80244 1.81156 Alpha virt. eigenvalues -- 1.81170 1.83388 1.91505 1.91517 2.02583 Alpha virt. eigenvalues -- 2.07953 2.07957 2.13581 2.13587 2.19064 Alpha virt. eigenvalues -- 2.22200 2.22223 2.25378 2.25395 2.27491 Alpha virt. eigenvalues -- 2.32125 2.51741 2.51746 2.57590 2.57600 Alpha virt. eigenvalues -- 2.67147 2.77622 3.94195 4.11464 4.11485 Alpha virt. eigenvalues -- 4.22984 4.25737 4.25793 4.27403 4.35811 Alpha virt. eigenvalues -- 4.35831 4.47376 4.47392 4.52112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301098 0.283703 -0.033003 -0.019348 -0.033492 0.284821 2 C 0.283703 5.301041 0.283174 -0.032931 -0.019342 -0.033243 3 C -0.033003 0.283174 5.301116 0.283544 -0.033177 -0.019336 4 C -0.019348 -0.032931 0.283544 5.301113 0.284579 -0.033498 5 C -0.033492 -0.019342 -0.033177 0.284579 5.300949 0.285324 6 C 0.284821 -0.033243 -0.019336 -0.033498 0.285324 5.300997 7 H 0.381423 -0.040527 0.004053 0.000029 0.004015 -0.041349 8 Cl 0.234015 -0.053544 -0.000926 -0.000157 -0.001251 -0.053504 9 Cl -0.053495 0.235503 -0.053472 -0.001073 -0.000175 -0.001269 10 H -0.040968 0.382206 -0.040522 0.004037 0.000031 0.004011 11 H 0.004035 -0.040580 0.382256 -0.040890 0.004016 0.000031 12 Cl -0.001111 -0.053496 0.235682 -0.053482 -0.001235 -0.000178 13 Cl -0.000160 -0.000946 -0.053478 0.234364 -0.053549 -0.001262 14 H 0.000030 0.004051 -0.040482 0.381617 -0.041330 0.004015 15 H 0.004023 0.000027 0.004040 -0.040728 0.380717 -0.041271 16 Cl -0.001143 -0.000147 -0.000955 -0.053576 0.232852 -0.053565 17 Cl -0.053573 -0.000967 -0.000147 -0.001105 -0.053600 0.232690 18 H -0.040836 0.004040 0.000027 0.004028 -0.041210 0.380573 7 8 9 10 11 12 1 C 0.381423 0.234015 -0.053495 -0.040968 0.004035 -0.001111 2 C -0.040527 -0.053544 0.235503 0.382206 -0.040580 -0.053496 3 C 0.004053 -0.000926 -0.053472 -0.040522 0.382256 0.235682 4 C 0.000029 -0.000157 -0.001073 0.004037 -0.040890 -0.053482 5 C 0.004015 -0.001251 -0.000175 0.000031 0.004016 -0.001235 6 C -0.041349 -0.053504 -0.001269 0.004011 0.000031 -0.000178 7 H 0.500139 -0.046578 -0.000899 -0.001908 -0.000085 -0.000192 8 Cl -0.046578 16.949977 0.004759 -0.001162 -0.000186 -0.002424 9 Cl -0.000899 0.004759 16.941923 -0.045962 -0.001105 0.004744 10 H -0.001908 -0.001162 -0.045962 0.492224 -0.001950 -0.001079 11 H -0.000085 -0.000186 -0.001105 -0.001950 0.491334 -0.045880 12 Cl -0.000192 -0.002424 0.004744 -0.001079 -0.045880 16.941120 13 Cl -0.000005 -0.000020 -0.002425 -0.000187 -0.001158 0.004749 14 H 0.000009 -0.000006 -0.000191 -0.000085 -0.001920 -0.000932 15 H -0.000089 -0.000192 -0.000004 0.000009 -0.000087 -0.000195 16 Cl -0.000187 -0.002504 -0.000020 -0.000007 -0.000184 -0.002501 17 Cl -0.001067 0.004778 -0.002513 -0.000184 -0.000007 -0.000020 18 H -0.001847 -0.000804 -0.000195 -0.000087 0.000009 -0.000004 13 14 15 16 17 18 1 C -0.000160 0.000030 0.004023 -0.001143 -0.053573 -0.040836 2 C -0.000946 0.004051 0.000027 -0.000147 -0.000967 0.004040 3 C -0.053478 -0.040482 0.004040 -0.000955 -0.000147 0.000027 4 C 0.234364 0.381617 -0.040728 -0.053576 -0.001105 0.004028 5 C -0.053549 -0.041330 0.380717 0.232852 -0.053600 -0.041210 6 C -0.001262 0.004015 -0.041271 -0.053565 0.232690 0.380573 7 H -0.000005 0.000009 -0.000089 -0.000187 -0.001067 -0.001847 8 Cl -0.000020 -0.000006 -0.000192 -0.002504 0.004778 -0.000804 9 Cl -0.002425 -0.000191 -0.000004 -0.000020 -0.002513 -0.000195 10 H -0.000187 -0.000085 0.000009 -0.000007 -0.000184 -0.000087 11 H -0.001158 -0.001920 -0.000087 -0.000184 -0.000007 0.000009 12 Cl 0.004749 -0.000932 -0.000195 -0.002501 -0.000020 -0.000004 13 Cl 16.948073 -0.046430 -0.000810 0.004779 -0.002492 -0.000193 14 H -0.046430 0.498309 -0.001856 -0.001100 -0.000186 -0.000089 15 H -0.000810 -0.001856 0.506305 -0.047097 -0.000925 -0.001826 16 Cl 0.004779 -0.001100 -0.047097 16.956465 0.004794 -0.000887 17 Cl -0.002492 -0.000186 -0.000925 0.004794 16.957534 -0.047164 18 H -0.000193 -0.000089 -0.001826 -0.000887 -0.047164 0.507252 Mulliken atomic charges: 1 1 C -0.216016 2 C -0.218022 3 C -0.218393 4 C -0.216523 5 C -0.214123 6 C -0.213986 7 H 0.245066 8 Cl -0.030272 9 Cl -0.024132 10 H 0.251584 11 H 0.252351 12 Cl -0.023566 13 Cl -0.028851 14 H 0.246576 15 H 0.239960 16 Cl -0.035015 17 Cl -0.035848 18 H 0.239212 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029049 2 C 0.033562 3 C 0.033958 4 C 0.030053 5 C 0.025837 6 C 0.025226 7 H 0.000000 8 Cl -0.030272 9 Cl -0.024132 10 H 0.000000 11 H 0.000000 12 Cl -0.023566 13 Cl -0.028851 14 H 0.000000 15 H 0.000000 16 Cl -0.035015 17 Cl -0.035848 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.318812 2 C 0.314079 3 C 0.314043 4 C 0.317764 5 C 0.321967 6 C 0.322944 7 H 0.002341 8 Cl -0.321883 9 Cl -0.315229 10 H 0.007185 11 H 0.008144 12 Cl -0.314236 13 Cl -0.320274 14 H 0.003497 15 H -0.001705 16 Cl -0.327472 17 Cl -0.328075 18 H -0.001902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321153 2 C 0.321264 3 C 0.322187 4 C 0.321260 5 C 0.320262 6 C 0.321042 7 H 0.000000 8 Cl -0.321883 9 Cl -0.315229 10 H 0.000000 11 H 0.000000 12 Cl -0.314236 13 Cl -0.320274 14 H 0.000000 15 H 0.000000 16 Cl -0.327472 17 Cl -0.328075 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3523.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.4750 Tot= 0.4750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9378 YY= -110.4777 ZZ= -110.4650 XY= -0.0045 XZ= 0.0041 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9776 YY= 3.4825 ZZ= 3.4952 XY= -0.0045 XZ= 0.0041 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 3.2573 XYY= -0.0802 XXY= 0.0009 XXZ= 1.5843 XZZ= 0.0794 YZZ= -0.0006 YYZ= 1.0864 XYZ= 0.2451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1681.0315 YYYY= -1353.1741 ZZZZ= -1352.1248 XXXY= 0.0524 XXXZ= -0.0362 YYYX= 15.6513 YYYZ= -0.0075 ZZZX= -5.1106 ZZZY= 0.0022 XXYY= -528.2383 XXZZ= -528.1174 YYZZ= -450.9008 XXYZ= -0.0142 YYXZ= 5.1220 ZZXY= -15.6706 N-N= 1.514811810594D+03 E-N=-1.012784983472D+04 KE= 2.982723198042D+03 Exact polarizability: 154.171 0.019 98.922 -0.010 -0.001 98.911 Approx polarizability: 259.854 0.051 136.834 -0.025 0.000 136.825 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315022 -0.000118576 0.000437116 2 6 -0.000390968 0.000264748 0.000409387 3 6 0.000409020 -0.000043907 0.000383814 4 6 0.000160969 0.000063402 0.000564740 5 6 -0.000801343 -0.000011909 0.000248121 6 6 0.000937176 -0.000153890 0.000178855 7 1 -0.000074437 0.000098259 0.000127898 8 17 0.000003431 -0.000088727 -0.000546501 9 17 0.000289341 -0.000036778 -0.000320223 10 1 0.000155327 0.000128089 -0.000059170 11 1 -0.000140158 -0.000088952 -0.000091206 12 17 -0.000375242 0.000060115 -0.000386232 13 17 0.000072369 0.000096085 -0.000340722 14 1 0.000076452 -0.000111463 0.000047056 15 1 -0.000131710 -0.000067454 0.000149918 16 17 0.000298133 0.000002579 -0.000520586 17 17 -0.000287353 -0.000031951 -0.000442077 18 1 0.000114016 0.000040330 0.000159813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937176 RMS 0.000297268 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1542253526D-03 Isotropic polarizability= 117.33 Bohr**3. 1 2 3 1 0.154169D+03 2 0.221915D-01 0.989243D+02 3 -0.983916D-02 -0.710157D-04 0.989047D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.8364111877D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 7.9410501964D-04 Max difference in off-diagonal hyperpolarizabilities= 5.0750944922D-06 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.309022D-03 K= 2 block: 1 2 1 0.161031D-02 2 0.588869D-03 -0.268229D-02 K= 3 block: 1 2 3 1 0.134936D-02 2 -0.260554D-03 -0.579693D-03 3 -0.414960D-03 -0.942107D-03 -0.184863D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.9404 -0.0028 -0.0025 0.0010 1.4385 4.2280 Low frequencies --- 70.1696 71.7645 112.7522 Diagonal vibrational polarizability: 12.6711086 15.7546613 15.6420001 Diagonal vibrational hyperpolarizability: -0.0004849 -0.0118515 -0.0086573 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 -- 70.1696 71.7645 112.7516 Red. masses -- 21.9875 21.8152 26.5540 Frc consts -- 0.0638 0.0662 0.1989 IR Inten -- 0.9089 0.9592 0.0000 Raman Activ -- 0.0000 0.0000 1.2790 Depolar (P) -- 0.7473 0.7500 0.7470 Depolar (U) -- 0.8554 0.8571 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.05 0.04 -0.04 0.10 -0.05 -0.03 0.00 2 6 0.01 0.09 0.06 -0.10 -0.03 0.05 0.06 -0.02 0.02 3 6 0.08 0.07 0.02 0.05 -0.07 0.07 -0.06 0.01 0.03 4 6 -0.09 0.05 0.05 0.04 -0.04 0.10 0.05 0.03 0.00 5 6 0.01 0.09 0.06 -0.10 -0.03 0.05 -0.06 0.02 -0.02 6 6 0.08 0.07 0.02 0.05 -0.07 0.07 0.06 -0.01 -0.03 7 1 -0.24 0.14 0.06 0.13 -0.08 0.07 -0.19 0.05 0.01 8 17 -0.19 -0.29 0.08 0.10 0.12 0.23 -0.14 -0.32 -0.04 9 17 0.01 0.19 0.15 -0.21 0.19 -0.24 0.15 -0.19 0.25 10 1 0.01 0.08 0.04 -0.27 -0.10 0.14 0.19 0.03 -0.04 11 1 0.23 0.10 0.11 0.15 -0.03 0.11 -0.19 -0.02 -0.05 12 17 0.17 0.02 -0.29 0.11 -0.25 -0.07 -0.14 0.14 0.29 13 17 -0.19 -0.29 0.08 0.10 0.12 0.23 0.14 0.32 0.04 14 1 -0.24 0.14 0.06 0.13 -0.08 0.07 0.19 -0.05 -0.01 15 1 0.01 0.08 0.04 -0.27 -0.10 0.14 -0.19 -0.03 0.04 16 17 0.01 0.19 0.16 -0.21 0.19 -0.24 -0.15 0.19 -0.25 17 17 0.17 0.02 -0.29 0.11 -0.25 -0.07 0.14 -0.14 -0.29 18 1 0.23 0.10 0.11 0.15 -0.03 0.11 0.19 0.02 0.05 4 5 6 A A A Frequencies -- 128.6925 129.7356 144.7355 Red. masses -- 31.6895 31.6282 32.5989 Frc consts -- 0.3092 0.3136 0.4023 IR Inten -- 0.0000 0.0000 0.1179 Raman Activ -- 1.2717 1.2761 0.0000 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 -0.01 -0.06 0.02 0.05 -0.09 0.03 0.00 2 6 -0.03 0.03 0.04 -0.16 -0.05 0.05 -0.09 -0.02 0.02 3 6 0.12 0.00 0.06 -0.10 -0.05 -0.03 -0.09 -0.01 -0.03 4 6 0.15 -0.07 0.01 0.06 -0.02 -0.05 -0.09 0.03 0.00 5 6 0.03 -0.03 -0.04 0.16 0.05 -0.05 -0.09 -0.02 0.02 6 6 -0.12 0.00 -0.06 0.10 0.05 0.03 -0.09 -0.01 -0.03 7 1 -0.05 0.00 0.03 -0.02 0.01 -0.07 0.05 -0.06 -0.01 8 17 -0.05 0.41 -0.07 -0.02 0.11 0.32 0.03 0.39 0.04 9 17 -0.01 0.21 0.25 -0.05 -0.30 0.31 0.03 -0.23 0.32 10 1 -0.01 -0.06 -0.04 -0.05 0.01 0.01 0.05 0.03 -0.04 11 1 0.04 0.05 -0.02 -0.04 0.06 -0.03 0.05 0.02 0.05 12 17 0.04 -0.06 0.39 -0.04 -0.34 -0.14 0.03 -0.15 -0.36 13 17 0.05 -0.41 0.07 0.02 -0.11 -0.32 0.03 0.39 0.04 14 1 0.05 0.00 -0.03 0.02 -0.01 0.07 0.05 -0.06 -0.01 15 1 0.01 0.06 0.04 0.05 -0.01 -0.01 0.05 0.03 -0.04 16 17 0.01 -0.21 -0.25 0.05 0.30 -0.31 0.03 -0.23 0.31 17 17 -0.04 0.06 -0.39 0.04 0.34 0.14 0.03 -0.15 -0.36 18 1 -0.04 -0.05 0.02 0.04 -0.06 0.03 0.05 0.02 0.05 7 8 9 A A A Frequencies -- 165.8592 241.9183 242.1079 Red. masses -- 34.8232 9.1570 23.1747 Frc consts -- 0.5644 0.3157 0.8004 IR Inten -- 0.0009 15.3927 0.0007 Raman Activ -- 0.0000 0.0003 4.9745 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.20 -0.14 0.16 -0.02 -0.01 2 6 0.00 -0.01 -0.01 -0.01 0.19 -0.16 0.23 0.01 -0.03 3 6 0.00 0.02 0.00 0.00 0.18 -0.15 0.07 0.01 0.01 4 6 0.00 0.00 0.02 0.01 0.20 -0.14 -0.16 0.02 0.02 5 6 0.00 -0.01 -0.01 -0.01 0.19 -0.16 -0.23 -0.02 0.03 6 6 0.00 0.02 0.00 0.00 0.18 -0.15 -0.07 -0.01 0.00 7 1 0.00 0.01 -0.02 -0.05 0.24 -0.16 0.18 -0.04 0.05 8 17 0.00 -0.04 0.40 -0.08 -0.02 0.12 0.21 -0.11 0.20 9 17 0.00 -0.33 -0.24 0.10 -0.04 -0.02 0.31 0.13 -0.08 10 1 0.00 0.02 0.02 0.08 0.23 -0.20 0.26 0.04 -0.03 11 1 0.00 -0.02 0.01 -0.02 0.20 -0.17 0.08 -0.07 0.05 12 17 0.00 0.37 -0.16 -0.03 -0.15 0.07 0.10 -0.22 0.15 13 17 0.00 -0.04 0.40 -0.08 -0.02 0.12 -0.21 0.11 -0.20 14 1 0.00 0.01 -0.02 -0.06 0.24 -0.16 -0.18 0.04 -0.05 15 1 0.00 0.02 0.02 0.07 0.23 -0.20 -0.26 -0.04 0.04 16 17 0.00 -0.33 -0.24 0.10 -0.04 -0.02 -0.31 -0.13 0.08 17 17 0.00 0.37 -0.16 -0.03 -0.15 0.07 -0.10 0.23 -0.15 18 1 0.00 -0.02 0.01 -0.02 0.20 -0.17 -0.08 0.07 -0.04 10 11 12 A A A Frequencies -- 242.4632 243.3427 326.1822 Red. masses -- 23.1730 9.2304 4.3106 Frc consts -- 0.8026 0.3220 0.2702 IR Inten -- 0.0002 15.1681 0.0000 Raman Activ -- 5.0021 0.0000 0.0012 Depolar (P) -- 0.7500 0.7496 0.5978 Depolar (U) -- 0.8571 0.8569 0.7483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.01 0.16 0.18 0.00 0.02 -0.19 2 6 0.05 0.02 0.00 0.00 0.14 0.19 0.00 -0.16 -0.12 3 6 0.22 0.01 0.03 -0.01 0.15 0.20 0.00 -0.18 0.08 4 6 0.17 -0.02 0.00 0.01 0.16 0.18 0.00 -0.02 0.19 5 6 -0.05 -0.01 0.00 0.00 0.14 0.19 0.00 0.16 0.12 6 6 -0.22 -0.01 -0.03 -0.01 0.15 0.20 0.00 0.18 -0.08 7 1 -0.20 0.03 0.06 -0.06 0.20 0.21 0.00 0.04 -0.35 8 17 -0.24 0.09 0.20 -0.08 0.01 -0.13 0.00 -0.01 0.06 9 17 0.07 -0.20 -0.18 -0.03 -0.13 -0.10 0.00 0.05 0.04 10 1 0.05 -0.05 -0.05 -0.02 0.15 0.22 0.00 -0.28 -0.21 11 1 0.25 0.05 0.03 0.08 0.18 0.25 0.00 -0.32 0.15 12 17 0.30 0.13 0.09 0.11 -0.04 0.01 0.00 0.06 -0.02 13 17 0.24 -0.09 -0.19 -0.08 0.01 -0.13 0.00 0.01 -0.06 14 1 0.20 -0.03 -0.06 -0.06 0.20 0.21 0.00 -0.04 0.35 15 1 -0.05 0.05 0.05 -0.02 0.15 0.22 0.00 0.28 0.21 16 17 -0.06 0.20 0.18 -0.03 -0.13 -0.10 0.00 -0.05 -0.04 17 17 -0.30 -0.13 -0.09 0.11 -0.04 0.01 0.00 -0.06 0.02 18 1 -0.25 -0.05 -0.03 0.08 0.18 0.25 0.00 0.32 -0.15 13 14 15 A A A Frequencies -- 347.5042 348.3007 349.6106 Red. masses -- 15.1173 15.0359 24.6828 Frc consts -- 1.0756 1.0747 1.7775 IR Inten -- 8.0030 8.2090 0.0000 Raman Activ -- 0.0000 0.0000 30.5229 Depolar (P) -- 0.1716 0.1550 0.1338 Depolar (U) -- 0.2929 0.2684 0.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.12 -0.10 -0.12 -0.14 0.07 -0.04 0.00 2 6 0.14 -0.13 0.12 -0.03 -0.12 -0.14 -0.07 -0.02 0.03 3 6 -0.04 -0.14 0.12 0.13 -0.12 -0.13 0.07 0.02 0.04 4 6 -0.09 -0.13 0.12 -0.10 -0.12 -0.14 -0.07 0.04 0.00 5 6 0.14 -0.13 0.12 -0.03 -0.13 -0.14 0.07 0.02 -0.03 6 6 -0.04 -0.14 0.12 0.13 -0.12 -0.13 -0.07 -0.02 -0.04 7 1 -0.13 -0.12 0.19 -0.15 -0.10 -0.19 0.19 -0.11 -0.01 8 17 -0.19 0.10 0.03 -0.22 0.12 0.00 0.31 -0.14 -0.02 9 17 0.28 0.09 -0.13 -0.06 -0.04 0.01 -0.31 -0.09 0.12 10 1 0.19 -0.13 0.09 -0.04 -0.20 -0.18 -0.19 -0.06 0.09 11 1 -0.06 -0.22 0.15 0.19 -0.14 -0.10 0.19 0.05 0.10 12 17 -0.09 -0.04 -0.04 0.27 0.06 0.14 0.31 0.06 0.13 13 17 -0.19 0.10 0.03 -0.22 0.12 0.00 -0.31 0.14 0.02 14 1 -0.13 -0.12 0.19 -0.15 -0.10 -0.19 -0.19 0.11 0.01 15 1 0.19 -0.13 0.09 -0.04 -0.20 -0.18 0.19 0.06 -0.09 16 17 0.28 0.09 -0.13 -0.06 -0.04 0.01 0.31 0.09 -0.12 17 17 -0.09 -0.04 -0.04 0.27 0.06 0.14 -0.31 -0.06 -0.13 18 1 -0.06 -0.22 0.15 0.19 -0.14 -0.10 -0.18 -0.05 -0.10 16 17 18 A A A Frequencies -- 546.8076 546.9347 681.8333 Red. masses -- 6.6600 6.6593 11.1590 Frc consts -- 1.1733 1.1737 3.0566 IR Inten -- 0.0000 0.0000 173.0028 Raman Activ -- 0.3071 0.3072 0.0000 Depolar (P) -- 0.7500 0.7499 0.7488 Depolar (U) -- 0.8571 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.32 0.10 0.05 0.14 -0.15 0.33 0.04 0.00 2 6 0.10 -0.07 0.29 -0.08 0.24 -0.09 0.33 -0.02 0.03 3 6 -0.02 -0.14 0.12 -0.12 0.16 0.30 0.33 -0.02 -0.04 4 6 -0.12 -0.32 -0.10 -0.05 -0.14 0.15 0.33 0.04 0.00 5 6 -0.10 0.07 -0.29 0.08 -0.24 0.09 0.33 -0.02 0.03 6 6 0.02 0.14 -0.12 0.12 -0.16 -0.30 0.33 -0.02 -0.04 7 1 0.06 0.37 0.01 0.02 0.13 0.09 0.15 0.15 0.02 8 17 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.12 0.03 0.00 9 17 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.12 -0.02 0.03 10 1 0.05 -0.22 0.22 -0.04 0.10 -0.23 0.15 -0.09 0.12 11 1 -0.01 0.09 0.02 -0.06 0.15 0.36 0.15 -0.06 -0.13 12 17 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.12 -0.01 -0.03 13 17 0.02 0.01 0.00 0.01 0.01 0.00 -0.12 0.03 0.00 14 1 -0.06 -0.37 -0.01 -0.02 -0.13 -0.09 0.15 0.15 0.02 15 1 -0.05 0.22 -0.22 0.04 -0.10 0.23 0.15 -0.09 0.12 16 17 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.12 -0.02 0.03 17 17 0.00 0.00 0.00 -0.02 0.01 0.01 -0.12 -0.01 -0.03 18 1 0.01 -0.09 -0.02 0.06 -0.15 -0.36 0.15 -0.06 -0.13 19 20 21 A A A Frequencies -- 710.5623 711.0622 778.0409 Red. masses -- 9.2388 9.2374 6.4621 Frc consts -- 2.7483 2.7518 2.3048 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 12.3752 12.4261 4.2629 Depolar (P) -- 0.7500 0.7500 0.4430 Depolar (U) -- 0.8571 0.8571 0.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 -0.07 0.40 -0.12 -0.03 0.03 0.28 0.03 2 6 0.30 0.10 -0.04 0.29 0.01 -0.10 -0.03 0.17 -0.23 3 6 0.40 0.07 0.10 -0.11 0.05 -0.06 0.03 -0.12 -0.26 4 6 0.11 -0.04 0.07 -0.40 0.12 0.03 -0.03 -0.28 -0.03 5 6 -0.30 -0.10 0.04 -0.29 -0.01 0.10 0.03 -0.17 0.23 6 6 -0.40 -0.07 -0.10 0.11 -0.05 0.06 -0.03 0.12 0.26 7 1 -0.06 -0.01 0.23 0.24 -0.04 0.06 0.05 0.28 0.03 8 17 0.03 -0.01 0.02 -0.12 0.03 0.01 0.01 -0.01 0.00 9 17 -0.09 -0.03 0.01 -0.09 0.00 0.03 -0.01 -0.01 0.01 10 1 0.18 -0.12 -0.11 0.18 0.15 0.08 -0.05 0.17 -0.23 11 1 0.24 -0.04 0.06 -0.07 -0.21 0.08 0.05 -0.11 -0.26 12 17 -0.12 -0.02 -0.03 0.03 -0.02 0.02 0.01 0.01 0.01 13 17 -0.03 0.01 -0.02 0.12 -0.03 -0.01 -0.01 0.01 0.00 14 1 0.06 0.01 -0.23 -0.24 0.04 -0.06 -0.05 -0.28 -0.03 15 1 -0.18 0.12 0.11 -0.18 -0.15 -0.08 0.05 -0.17 0.23 16 17 0.09 0.03 -0.01 0.09 0.00 -0.03 0.01 0.01 -0.01 17 17 0.12 0.02 0.03 -0.03 0.02 -0.02 -0.01 -0.01 -0.01 18 1 -0.24 0.04 -0.06 0.07 0.21 -0.08 -0.05 0.11 0.26 22 23 24 A A A Frequencies -- 803.2877 803.8135 880.2581 Red. masses -- 6.1781 6.1989 3.1604 Frc consts -- 2.3488 2.3598 1.4428 IR Inten -- 39.3073 39.5771 4.7721 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7413 0.7096 0.1113 Depolar (U) -- 0.8514 0.8301 0.2003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.04 0.36 -0.02 -0.02 0.00 0.19 0.04 2 6 0.37 0.01 -0.02 -0.07 -0.04 -0.02 0.00 -0.04 -0.17 3 6 -0.24 0.02 -0.02 -0.29 -0.03 0.00 0.00 -0.11 0.13 4 6 -0.13 0.01 -0.04 0.36 -0.02 -0.02 0.00 0.19 0.04 5 6 0.37 0.01 -0.02 -0.07 -0.04 -0.02 0.00 -0.04 -0.17 6 6 -0.24 0.02 -0.02 -0.29 -0.03 0.00 0.00 -0.11 0.13 7 1 -0.13 0.00 0.16 0.37 -0.04 0.05 0.08 0.15 0.08 8 17 0.02 0.00 0.02 -0.06 0.00 0.01 0.00 -0.01 0.00 9 17 -0.06 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 10 1 0.39 0.05 -0.01 -0.07 0.13 0.10 -0.05 -0.25 -0.30 11 1 -0.25 -0.13 0.03 -0.30 0.09 -0.07 -0.03 -0.39 0.24 12 17 0.04 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 0.00 13 17 0.02 0.00 0.02 -0.06 0.00 0.01 0.00 -0.01 0.00 14 1 -0.13 0.00 0.16 0.37 -0.04 0.05 0.08 0.15 0.08 15 1 0.39 0.05 -0.01 -0.07 0.13 0.10 -0.05 -0.25 -0.30 16 17 -0.06 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 17 17 0.04 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 0.00 18 1 -0.25 -0.13 0.03 -0.30 0.09 -0.07 -0.03 -0.39 0.24 25 26 27 A A A Frequencies -- 880.6460 894.7400 941.2124 Red. masses -- 3.1689 4.5435 7.5341 Frc consts -- 1.4480 2.1431 3.9324 IR Inten -- 4.8566 0.0000 69.7477 Raman Activ -- 0.0000 66.7810 0.0000 Depolar (P) -- 0.0416 0.2811 0.7491 Depolar (U) -- 0.0799 0.4389 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.16 0.23 -0.02 0.00 -0.04 0.31 0.03 2 6 0.00 0.17 -0.06 -0.23 -0.01 0.01 -0.04 -0.18 0.25 3 6 0.00 -0.13 -0.14 0.23 0.01 0.02 -0.04 -0.13 -0.28 4 6 0.00 -0.04 0.16 -0.23 0.02 0.00 -0.04 0.31 0.03 5 6 0.00 0.17 -0.06 0.23 0.01 -0.01 -0.04 -0.18 0.25 6 6 0.00 -0.13 -0.14 -0.23 -0.01 -0.02 -0.04 -0.13 -0.28 7 1 -0.01 -0.07 0.48 0.33 -0.08 -0.01 0.10 0.24 0.03 8 17 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 9 17 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.01 -0.01 10 1 -0.06 0.31 0.08 -0.33 -0.05 0.07 0.10 -0.14 0.20 11 1 0.07 -0.23 -0.06 0.33 0.03 0.08 0.10 -0.10 -0.22 12 17 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 0.01 13 17 0.00 0.00 -0.01 0.03 0.01 0.00 0.01 -0.01 0.00 14 1 -0.01 -0.07 0.48 -0.33 0.08 0.01 0.10 0.24 0.03 15 1 -0.06 0.31 0.08 0.33 0.05 -0.07 0.10 -0.14 0.20 16 17 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.01 -0.01 17 17 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 0.01 18 1 0.07 -0.23 -0.06 -0.33 -0.03 -0.08 0.10 -0.10 -0.22 28 29 30 A A A Frequencies -- 1095.8186 1097.0458 1173.4494 Red. masses -- 2.2601 2.2964 9.1762 Frc consts -- 1.5990 1.6283 7.4446 IR Inten -- 0.0000 0.0000 0.0005 Raman Activ -- 9.2008 9.1340 0.0000 Depolar (P) -- 0.7500 0.7500 0.7494 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.12 0.00 0.04 0.13 0.00 -0.04 0.35 2 6 0.00 -0.08 0.04 0.00 -0.13 -0.12 0.00 -0.28 -0.21 3 6 0.00 0.15 -0.09 0.00 0.08 0.05 0.00 0.32 -0.14 4 6 0.00 -0.07 0.12 0.00 -0.04 -0.13 0.00 -0.04 0.35 5 6 0.00 0.08 -0.04 0.00 0.13 0.12 0.00 -0.28 -0.21 6 6 0.00 -0.15 0.09 0.00 -0.08 -0.05 0.00 0.32 -0.14 7 1 0.11 0.03 -0.37 0.12 -0.05 0.35 0.00 0.02 -0.21 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 -0.09 -0.08 -0.04 -0.41 -0.29 0.00 0.17 0.12 11 1 0.04 0.46 -0.20 -0.16 0.13 -0.07 0.00 -0.19 0.08 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.11 -0.03 0.37 -0.12 0.05 -0.35 0.00 0.02 -0.21 15 1 -0.16 0.09 0.08 0.04 0.41 0.29 0.00 0.17 0.12 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.46 0.20 0.16 -0.13 0.07 0.00 -0.19 0.08 31 32 33 A A A Frequencies -- 1199.7853 1265.8740 1269.4056 Red. masses -- 1.0348 1.0267 1.0694 Frc consts -- 0.8776 0.9693 1.0153 IR Inten -- 0.0008 22.8362 0.0000 Raman Activ -- 0.0000 0.0000 6.3490 Depolar (P) -- 0.7500 0.7494 0.7498 Depolar (U) -- 0.8571 0.8567 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.00 0.00 -0.02 0.02 0.01 2 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.02 3 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.01 5 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.02 6 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 -0.04 0.41 0.35 -0.21 -0.02 0.38 -0.22 0.07 8 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 -0.33 -0.24 0.36 0.12 -0.18 0.45 0.20 -0.17 11 1 0.00 0.37 -0.17 0.34 0.09 0.18 0.07 -0.13 0.10 12 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 -0.04 0.41 0.35 -0.21 -0.02 -0.38 0.22 -0.07 15 1 0.00 -0.33 -0.24 0.36 0.12 -0.18 -0.45 -0.20 0.17 16 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.37 -0.17 0.34 0.09 0.18 -0.07 0.13 -0.10 34 35 36 A A A Frequencies -- 1270.7739 1296.0330 1297.3294 Red. masses -- 1.0695 1.1076 1.1072 Frc consts -- 1.0175 1.0961 1.0979 IR Inten -- 0.0000 4.1382 4.1056 Raman Activ -- 6.3133 0.0000 0.0000 Depolar (P) -- 0.7492 0.5762 0.4391 Depolar (U) -- 0.8566 0.7311 0.6103 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.04 0.01 -0.01 0.02 -0.01 -0.02 2 6 -0.01 -0.01 0.00 0.04 0.02 0.00 0.02 -0.02 -0.02 3 6 -0.03 -0.01 -0.02 0.00 0.02 -0.01 -0.04 -0.01 -0.01 4 6 -0.02 0.02 -0.01 -0.04 0.01 -0.01 0.02 -0.01 -0.02 5 6 0.01 0.01 0.00 0.04 0.02 0.00 0.02 -0.02 -0.02 6 6 0.03 0.01 0.02 0.00 0.02 -0.01 -0.04 -0.01 -0.01 7 1 -0.30 0.16 0.15 0.42 -0.26 0.00 -0.25 0.14 0.06 8 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.18 -0.06 -0.17 -0.43 -0.18 0.19 -0.22 -0.04 0.14 11 1 0.47 0.13 0.23 0.02 -0.05 0.03 0.50 0.12 0.28 12 17 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.30 -0.16 -0.15 0.42 -0.26 0.00 -0.25 0.14 0.06 15 1 -0.18 0.06 0.17 -0.43 -0.18 0.19 -0.22 -0.04 0.14 16 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 17 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.47 -0.13 -0.23 0.02 -0.05 0.03 0.50 0.12 0.28 37 38 39 A A A Frequencies -- 1336.1401 1355.9353 1357.6712 Red. masses -- 1.1940 1.5725 1.5472 Frc consts -- 1.2559 1.7034 1.6803 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 17.9194 4.4321 4.4531 Depolar (P) -- 0.0278 0.7500 0.7499 Depolar (U) -- 0.0541 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.01 -0.05 0.08 0.01 -0.04 -0.08 2 6 0.05 0.01 -0.01 0.02 0.04 -0.05 0.00 0.07 0.06 3 6 -0.05 -0.01 -0.02 0.01 -0.09 0.07 -0.01 -0.07 -0.03 4 6 0.05 -0.02 0.00 -0.01 0.05 -0.08 -0.01 0.04 0.08 5 6 -0.05 -0.01 0.01 -0.02 -0.04 0.05 0.00 -0.07 -0.06 6 6 0.05 0.01 0.02 -0.01 0.09 -0.07 0.01 0.07 0.03 7 1 0.34 -0.21 -0.03 0.07 -0.03 -0.39 0.10 -0.14 0.39 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 -0.13 0.16 0.13 0.06 -0.12 -0.02 -0.36 -0.24 11 1 0.35 0.08 0.20 0.05 0.50 -0.17 -0.11 0.21 -0.22 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.34 0.21 0.03 -0.07 0.03 0.39 -0.10 0.14 -0.39 15 1 0.34 0.13 -0.16 -0.13 -0.06 0.12 0.01 0.36 0.24 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.35 -0.08 -0.20 -0.05 -0.50 0.17 0.11 -0.21 0.22 40 41 42 A A A Frequencies -- 1366.0770 1412.4124 1415.1640 Red. masses -- 1.2542 1.3757 1.3696 Frc consts -- 1.3790 1.6170 1.6160 IR Inten -- 0.0000 2.9881 2.9425 Raman Activ -- 0.1807 0.0000 0.0000 Depolar (P) -- 0.7265 0.7400 0.7314 Depolar (U) -- 0.8416 0.8506 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.02 -0.02 -0.07 -0.03 0.04 -0.06 2 6 0.00 -0.06 -0.04 -0.04 -0.01 0.04 -0.01 -0.08 -0.04 3 6 0.00 -0.04 0.02 0.01 0.08 -0.02 0.03 -0.01 0.05 4 6 0.00 -0.02 0.05 0.02 -0.02 -0.07 -0.03 0.04 -0.06 5 6 0.00 0.06 0.04 -0.04 -0.01 0.04 -0.01 -0.08 -0.04 6 6 0.00 0.04 -0.02 0.01 0.08 -0.02 0.03 -0.01 0.05 7 1 -0.01 -0.02 0.38 -0.04 -0.04 0.42 0.05 -0.05 0.37 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.39 0.30 0.07 -0.09 -0.08 0.01 0.45 0.32 11 1 0.02 0.30 -0.12 -0.02 -0.49 0.21 -0.06 0.15 -0.08 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.38 -0.04 -0.04 0.42 0.05 -0.05 0.37 15 1 0.01 -0.39 -0.30 0.07 -0.09 -0.08 0.01 0.45 0.32 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.30 0.12 -0.02 -0.49 0.21 -0.06 0.15 -0.08 43 44 45 A A A Frequencies -- 3167.0807 3167.0898 3167.7745 Red. masses -- 1.0861 1.0861 1.0885 Frc consts -- 6.4186 6.4187 6.4358 IR Inten -- 0.0000 0.0000 0.9261 Raman Activ -- 63.9848 63.9716 0.0001 Depolar (P) -- 0.7500 0.7500 0.7471 Depolar (U) -- 0.8571 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 2 6 0.01 -0.01 0.01 0.02 -0.02 0.03 -0.02 0.02 -0.02 3 6 0.02 -0.02 -0.04 0.00 0.00 -0.01 -0.02 0.01 0.03 4 6 0.02 0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 5 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.02 0.02 -0.02 6 6 -0.02 0.02 0.04 0.00 0.00 0.01 -0.02 0.01 0.03 7 1 0.19 0.33 0.04 -0.22 -0.37 -0.04 0.21 0.35 0.04 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 0.09 -0.13 -0.27 0.28 -0.38 0.21 -0.21 0.28 11 1 -0.28 0.20 0.45 -0.06 0.04 0.09 0.21 -0.14 -0.32 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.19 -0.33 -0.04 0.22 0.37 0.04 0.21 0.35 0.04 15 1 0.09 -0.09 0.13 0.27 -0.28 0.38 0.20 -0.21 0.28 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.28 -0.20 -0.45 0.06 -0.04 -0.09 0.21 -0.14 -0.32 46 47 48 A A A Frequencies -- 3170.0527 3170.0812 3173.9498 Red. masses -- 1.0868 1.0868 1.0895 Frc consts -- 6.4346 6.4347 6.4668 IR Inten -- 1.1967 1.1892 0.0000 Raman Activ -- 0.0000 0.0000 160.0890 Depolar (P) -- 0.2646 0.1991 0.0225 Depolar (U) -- 0.4185 0.3321 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 2 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.03 3 6 0.00 0.00 0.01 0.02 -0.02 -0.04 -0.02 0.01 0.03 4 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 5 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.02 -0.03 6 6 0.00 0.00 0.01 0.02 -0.02 -0.04 0.02 -0.01 -0.03 7 1 0.22 0.38 0.04 0.19 0.32 0.03 0.20 0.35 0.04 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 0.28 -0.38 0.10 -0.10 0.14 -0.20 0.21 -0.28 11 1 0.05 -0.04 -0.08 -0.28 0.20 0.45 0.20 -0.14 -0.32 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 0.38 0.04 0.19 0.32 0.03 -0.20 -0.35 -0.04 15 1 -0.27 0.28 -0.38 0.10 -0.10 0.14 0.20 -0.21 0.28 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.04 -0.08 -0.28 0.20 0.45 -0.20 0.14 0.32 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 287.86007 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3857.475784639.518504641.13837 X 1.00000 -0.00004 0.00003 Y 0.00004 0.99999 -0.00380 Z -0.00003 0.00380 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02245 0.01867 0.01866 Rotational constants (GHZ): 0.46786 0.38899 0.38886 Zero-point vibrational energy 302471.5 (Joules/Mol) 72.29242 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.96 103.25 162.22 185.16 186.66 (Kelvin) 208.24 238.63 348.07 348.34 348.85 350.12 469.30 499.98 501.13 503.01 786.73 786.92 981.00 1022.34 1023.06 1119.43 1155.75 1156.51 1266.49 1267.05 1287.33 1354.19 1576.64 1578.40 1688.33 1726.22 1821.31 1826.39 1828.36 1864.70 1866.57 1922.41 1950.89 1953.38 1965.48 2032.14 2036.10 4556.72 4556.73 4557.72 4560.99 4561.03 4566.60 Zero-point correction= 0.115205 (Hartree/Particle) Thermal correction to Energy= 0.127801 Thermal correction to Enthalpy= 0.128746 Thermal correction to Gibbs Free Energy= 0.074627 Sum of electronic and zero-point Energies= -2993.300807 Sum of electronic and thermal Energies= -2993.288211 Sum of electronic and thermal Enthalpies= -2993.287266 Sum of electronic and thermal Free Energies= -2993.341385 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.197 44.180 113.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.870 Rotational 0.889 2.981 32.785 Vibrational 78.419 38.218 38.247 Vibration 1 0.598 1.968 4.149 Vibration 2 0.598 1.967 4.104 Vibration 3 0.607 1.939 3.221 Vibration 4 0.611 1.925 2.965 Vibration 5 0.612 1.924 2.950 Vibration 6 0.616 1.908 2.740 Vibration 7 0.624 1.884 2.482 Vibration 8 0.658 1.776 1.789 Vibration 9 0.658 1.776 1.787 Vibration 10 0.659 1.775 1.785 Vibration 11 0.659 1.774 1.778 Vibration 12 0.710 1.623 1.279 Vibration 13 0.725 1.580 1.177 Vibration 14 0.726 1.579 1.174 Vibration 15 0.727 1.576 1.168 Vibration 16 0.902 1.147 0.551 Vibration 17 0.902 1.146 0.551 Q Log10(Q) Ln(Q) Total Bot 0.472100D-34 -34.325966 -79.038457 Total V=0 0.462042D+19 18.664682 42.977018 Vib (Bot) 0.753807D-49 -49.122740 -113.109288 Vib (Bot) 1 0.293914D+01 0.468220 1.078116 Vib (Bot) 2 0.287319D+01 0.458364 1.055423 Vib (Bot) 3 0.181541D+01 0.258975 0.596313 Vib (Bot) 4 0.158464D+01 0.199932 0.460360 Vib (Bot) 5 0.157150D+01 0.196313 0.452028 Vib (Bot) 6 0.140306D+01 0.147075 0.338652 Vib (Bot) 7 0.121667D+01 0.085171 0.196114 Vib (Bot) 8 0.809814D+00 -0.091615 -0.210950 Vib (Bot) 9 0.809110D+00 -0.091993 -0.211821 Vib (Bot) 10 0.807792D+00 -0.092700 -0.213451 Vib (Bot) 11 0.804546D+00 -0.094449 -0.217477 Vib (Bot) 12 0.574167D+00 -0.240962 -0.554835 Vib (Bot) 13 0.531786D+00 -0.274263 -0.631515 Vib (Bot) 14 0.530297D+00 -0.275481 -0.634319 Vib (Bot) 15 0.527862D+00 -0.277480 -0.638920 Vib (Bot) 16 0.287876D+00 -0.540794 -1.245224 Vib (Bot) 17 0.287775D+00 -0.540948 -1.245578 Vib (V=0) 0.737748D+04 3.867908 8.906187 Vib (V=0) 1 0.348136D+01 0.541749 1.247424 Vib (V=0) 2 0.341637D+01 0.533565 1.228579 Vib (V=0) 3 0.238301D+01 0.377126 0.868364 Vib (V=0) 4 0.216165D+01 0.334786 0.770874 Vib (V=0) 5 0.214912D+01 0.332261 0.765059 Vib (V=0) 6 0.198948D+01 0.298741 0.687876 Vib (V=0) 7 0.181540D+01 0.258972 0.596305 Vib (V=0) 8 0.145173D+01 0.161887 0.372759 Vib (V=0) 9 0.145114D+01 0.161708 0.372346 Vib (V=0) 10 0.145001D+01 0.161372 0.371574 Vib (V=0) 11 0.144726D+01 0.160545 0.369670 Vib (V=0) 12 0.126136D+01 0.100839 0.232190 Vib (V=0) 13 0.122993D+01 0.089880 0.206956 Vib (V=0) 14 0.122884D+01 0.089497 0.206074 Vib (V=0) 15 0.122708D+01 0.088871 0.204633 Vib (V=0) 16 0.107695D+01 0.032196 0.074134 Vib (V=0) 17 0.107690D+01 0.032176 0.074087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191967D+09 8.283227 19.072836 Rotational 0.326247D+07 6.513547 14.997996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120573 0.000223499 -0.000055237 2 6 0.000147326 -0.000191434 0.000095388 3 6 -0.000056544 0.000236359 0.000161855 4 6 0.000121240 -0.000224676 0.000055108 5 6 -0.000147530 0.000191752 -0.000096238 6 6 0.000055918 -0.000235809 -0.000161220 7 1 0.000060584 0.000080274 0.000091208 8 17 -0.000057739 0.000045051 -0.000123261 9 17 -0.000050094 -0.000026121 0.000077999 10 1 0.000167219 -0.000087990 -0.000082458 11 1 -0.000046284 0.000139287 -0.000127846 12 17 0.000021143 0.000047857 0.000043848 13 17 0.000056762 -0.000044362 0.000123312 14 1 -0.000060697 -0.000079397 -0.000090945 15 1 -0.000167205 0.000087992 0.000082545 16 17 0.000050434 0.000026003 -0.000077123 17 17 -0.000020430 -0.000048092 -0.000044948 18 1 0.000046472 -0.000140192 0.000128013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236359 RMS 0.000114471 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000121( 1) 0.000223( 19) -0.000055( 37) 2 C 0.000147( 2) -0.000191( 20) 0.000095( 38) 3 C -0.000057( 3) 0.000236( 21) 0.000162( 39) 4 C 0.000121( 4) -0.000225( 22) 0.000055( 40) 5 C -0.000148( 5) 0.000192( 23) -0.000096( 41) 6 C 0.000056( 6) -0.000236( 24) -0.000161( 42) 7 H 0.000061( 7) 0.000080( 25) 0.000091( 43) 8 Cl -0.000058( 8) 0.000045( 26) -0.000123( 44) 9 Cl -0.000050( 9) -0.000026( 27) 0.000078( 45) 10 H 0.000167( 10) -0.000088( 28) -0.000082( 46) 11 H -0.000046( 11) 0.000139( 29) -0.000128( 47) 12 Cl 0.000021( 12) 0.000048( 30) 0.000044( 48) 13 Cl 0.000057( 13) -0.000044( 31) 0.000123( 49) 14 H -0.000061( 14) -0.000079( 32) -0.000091( 50) 15 H -0.000167( 15) 0.000088( 33) 0.000083( 51) 16 Cl 0.000050( 16) 0.000026( 34) -0.000077( 52) 17 Cl -0.000020( 17) -0.000048( 35) -0.000045( 53) 18 H 0.000046( 18) -0.000140( 36) 0.000128( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000236359 RMS 0.000114471 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 --- 0.00413 0.00428 0.01196 0.01953 0.01979 Eigenvalues --- 0.02383 0.02523 0.02631 0.02670 0.03606 Eigenvalues --- 0.04370 0.04382 0.05365 0.05375 0.05533 Eigenvalues --- 0.05768 0.05790 0.06265 0.06601 0.06609 Eigenvalues --- 0.07541 0.08382 0.08388 0.12533 0.12546 Eigenvalues --- 0.13175 0.16281 0.16657 0.16663 0.19049 Eigenvalues --- 0.25621 0.29652 0.29659 0.31824 0.31857 Eigenvalues --- 0.34822 0.43512 0.46605 0.46650 0.55615 Eigenvalues --- 0.55667 0.62679 0.83140 0.83182 0.86923 Eigenvalues --- 0.86944 0.86997 0.88928 Angle between quadratic step and forces= 51.49 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000000 -0.000009 -0.000026 -0.000063 -0.000026 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.36891 -0.00012 0.00000 -0.00153 -0.00148 -2.37039 Y1 -0.71585 0.00022 0.00000 0.00218 0.00230 -0.71355 Z1 -1.45582 -0.00006 0.00000 -0.00020 -0.00036 -1.45617 X2 -2.39659 0.00015 0.00000 0.00117 0.00104 -2.39555 Y2 -0.61777 -0.00019 0.00000 -0.00271 -0.00258 -0.62035 Z2 1.45573 0.00010 0.00000 0.00017 0.00001 1.45574 X3 0.19965 -0.00006 0.00000 -0.00010 -0.00032 0.19933 Y3 -0.71477 0.00024 0.00000 0.00301 0.00300 -0.71176 Z3 2.77346 0.00016 0.00000 0.00190 0.00190 2.77536 X4 2.36891 0.00012 0.00000 0.00152 0.00146 2.37037 Y4 0.71580 -0.00022 0.00000 -0.00213 -0.00226 0.71355 Z4 1.45576 0.00006 0.00000 0.00024 0.00038 1.45614 X5 2.39656 -0.00015 0.00000 -0.00115 -0.00103 2.39553 Y5 0.61777 0.00019 0.00000 0.00271 0.00258 0.62035 Z5 -1.45578 -0.00010 0.00000 -0.00013 0.00001 -1.45577 X6 -0.19970 0.00006 0.00000 0.00014 0.00035 -0.19935 Y6 0.71481 -0.00024 0.00000 -0.00306 -0.00305 0.71177 Z6 -2.77349 -0.00016 0.00000 -0.00189 -0.00191 -2.77540 X7 -4.15829 0.00006 0.00000 -0.00031 -0.00018 -4.15847 Y7 0.01769 0.00008 0.00000 0.00862 0.00884 0.02653 Z7 -2.15429 0.00009 0.00000 0.00413 0.00386 -2.15042 X8 -2.35827 -0.00006 0.00000 -0.01037 -0.01042 -2.36869 Y8 -4.01289 0.00005 0.00000 0.00388 0.00401 -4.00888 Z8 -2.48871 -0.00012 0.00000 -0.00658 -0.00673 -2.49544 X9 -4.09652 -0.00005 0.00000 -0.00600 -0.00605 -4.10257 Y9 2.20792 -0.00003 0.00000 -0.00782 -0.00760 2.20031 Z9 2.48690 0.00008 0.00000 0.00394 0.00367 2.49057 X10 -3.54689 0.00017 0.00000 0.00672 0.00647 -3.54042 Y10 -2.17196 -0.00009 0.00000 -0.00787 -0.00769 -2.17965 Z10 2.15528 -0.00008 0.00000 -0.00276 -0.00299 2.15229 X11 -0.00542 -0.00005 0.00000 -0.00270 -0.00299 -0.00841 Y11 0.01742 0.00014 0.00000 0.01037 0.01037 0.02779 Z11 4.68395 -0.00013 0.00000 -0.00147 -0.00148 4.68247 X12 1.12207 0.00002 0.00000 -0.00057 -0.00098 1.12109 Y12 -4.01198 0.00005 0.00000 0.00423 0.00417 -4.00781 Z12 3.23873 0.00004 0.00000 0.01156 0.01162 3.25035 X13 2.35848 0.00006 0.00000 0.01016 0.01021 2.36869 Y13 4.01282 -0.00004 0.00000 -0.00382 -0.00394 4.00888 Z13 2.48871 0.00012 0.00000 0.00656 0.00670 2.49541 X14 4.15827 -0.00006 0.00000 0.00033 0.00018 4.15845 Y14 -0.01786 -0.00008 0.00000 -0.00846 -0.00868 -0.02654 Z14 2.15419 -0.00009 0.00000 -0.00405 -0.00380 2.15039 X15 3.54686 -0.00017 0.00000 -0.00670 -0.00645 3.54040 Y15 2.17196 0.00009 0.00000 0.00787 0.00769 2.17965 Z15 -2.15533 0.00008 0.00000 0.00280 0.00301 -2.15232 X16 4.09645 0.00005 0.00000 0.00607 0.00610 4.10255 Y16 -2.20791 0.00003 0.00000 0.00781 0.00760 -2.20031 Z16 -2.48704 -0.00008 0.00000 -0.00382 -0.00358 -2.49061 X17 -1.12218 -0.00002 0.00000 0.00065 0.00106 -1.12111 Y17 4.01204 -0.00005 0.00000 -0.00429 -0.00423 4.00782 Z17 -3.23854 -0.00004 0.00000 -0.01176 -0.01184 -3.25037 X18 0.00534 0.00005 0.00000 0.00276 0.00305 0.00839 Y18 -0.01725 -0.00014 0.00000 -0.01053 -0.01053 -0.02779 Z18 -4.68402 0.00013 0.00000 0.00152 0.00152 -4.68251 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:28:40 2010.