Entering Gaussian System, Link 0=g03 Input=c0007.gjf Output=c0007.log Initial command: l1.exe .\gxx.inp c0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1020. 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 18-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; ------------------- alpha-Chlorostyrene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11527 0.16149 -0.11684 C 1.28566 0.20519 -0.03629 C 1.95838 1.42562 -0.04376 C 1.24627 2.62367 -0.12137 C -0.14806 2.59277 -0.1868 C -0.82354 1.37446 -0.17976 H 1.84692 -0.72117 0.02491 H 3.04346 1.43909 0.01241 H 1.77276 3.57415 -0.1203 H -0.71368 3.51967 -0.2289 H -1.90902 1.35908 -0.19879 C -1.99412 -1.34065 -0.82615 H -2.43141 -0.55592 -1.43482 H -2.5 -2.29829 -0.79468 C -0.85634 -1.11821 -0.16245 Cl -0.14276 -2.46251 0.7518 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 -0.115271 0.161491 -0.116843 2 6 0 1.285660 0.205189 -0.036290 3 6 0 1.958382 1.425617 -0.043764 4 6 0 1.246274 2.623671 -0.121365 5 6 0 -0.148064 2.592774 -0.186797 6 6 0 -0.823535 1.374461 -0.179758 7 1 0 1.846924 -0.721166 0.024914 8 1 0 3.043457 1.439093 0.012409 9 1 0 1.772762 3.574146 -0.120302 10 1 0 -0.713679 3.519671 -0.228903 11 1 0 -1.909016 1.359079 -0.198792 12 6 0 -1.994115 -1.340655 -0.826147 13 1 0 -2.431412 -0.555915 -1.434821 14 1 0 -2.500003 -2.298289 -0.794675 15 6 0 -0.856341 -1.118211 -0.162454 16 17 0 -0.142763 -2.462508 0.751805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403925 0.000000 3 C 2.429689 1.393576 0.000000 4 C 2.813566 2.420298 1.395870 0.000000 5 C 2.432510 2.789046 2.412432 1.396214 0.000000 6 C 1.406020 2.415882 2.785709 2.418273 1.393054 7 H 2.156243 1.084848 2.150771 3.401486 3.873886 8 H 3.409771 2.148195 1.086612 2.156614 3.399481 9 H 3.900114 3.405025 2.157891 1.086551 2.158027 10 H 3.412920 3.875597 3.399890 2.157730 1.086661 11 H 2.158345 3.400563 3.871076 3.400154 2.150140 12 C 2.507909 3.710853 4.887393 5.168435 4.391872 13 H 2.759754 4.043735 5.013162 5.035901 4.084787 14 H 3.492409 4.601499 5.857349 6.222027 5.461102 15 C 1.479494 2.521006 3.795762 4.292360 3.778050 16 Cl 2.764178 3.126995 4.490574 5.344255 5.141681 6 7 8 9 10 6 C 0.000000 7 H 3.400719 0.000000 8 H 3.872304 2.469528 0.000000 9 H 3.403367 4.298406 2.488118 0.000000 10 H 2.148584 4.960424 4.301524 2.489407 0.000000 11 H 1.085757 4.299366 4.957621 4.297461 2.469392 12 C 3.026537 3.982669 5.814406 6.232403 5.061520 13 H 2.808345 4.523526 6.004059 6.038248 4.584239 14 H 4.083841 4.696256 6.734194 7.293613 6.112259 15 C 2.492948 2.738684 4.666777 5.378863 4.640552 16 Cl 4.006693 2.742170 5.091287 6.393043 6.088859 11 12 13 14 15 11 H 0.000000 12 C 2.772973 0.000000 13 H 2.338347 1.085140 0.000000 14 H 3.752423 1.083502 1.857513 0.000000 15 C 2.691916 1.335852 2.101414 2.119885 0.000000 16 Cl 4.315995 2.678804 3.695178 2.824031 1.775443 16 16 Cl 0.000000 Stoichiometry C8H7Cl Framework group C1[X(C8H7Cl)] Deg. of freedom 42 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 -0.121468 0.188480 0.052345 2 6 0 -0.634811 -1.088544 0.329285 3 6 0 -2.007825 -1.324063 0.291638 4 6 0 -2.892093 -0.293795 -0.032509 5 6 0 -2.391727 0.976579 -0.324395 6 6 0 -1.019787 1.215355 -0.287423 7 1 0 0.045377 -1.895151 0.581526 8 1 0 -2.386883 -2.317463 0.515685 9 1 0 -3.961708 -0.481622 -0.067702 10 1 0 -3.069342 1.781505 -0.595989 11 1 0 -0.635712 2.197309 -0.546497 12 6 0 1.868002 1.645267 0.509934 13 1 0 1.232322 2.462520 0.834799 14 1 0 2.939984 1.802468 0.520827 15 6 0 1.325977 0.483843 0.133369 16 17 0 2.416374 -0.845194 -0.310360 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0448725 0.9071979 0.7260603 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.229541446515 0.356175237972 0.098917646604 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 -0.229541446515 0.356175237972 0.098917646604 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 -0.229541446515 0.356175237972 0.098917646604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.229541446515 0.356175237972 0.098917646604 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.199619584682 -2.057049535919 0.622257667102 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 -1.199619584682 -2.057049535919 0.622257667102 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 -1.199619584682 -2.057049535919 0.622257667102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.199619584682 -2.057049535919 0.622257667102 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.794239817971 -2.502116906258 0.551115467632 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 -3.794239817971 -2.502116906258 0.551115467632 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 -3.794239817971 -2.502116906258 0.551115467632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.794239817971 -2.502116906258 0.551115467632 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.465264456331 -0.555192570962 -0.061432267046 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 -5.465264456331 -0.555192570962 -0.061432267046 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 -5.465264456331 -0.555192570962 -0.061432267046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.465264456331 -0.555192570962 -0.061432267046 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.519708205118 1.845466126607 -0.613017695842 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 -4.519708205118 1.845466126607 -0.613017695842 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 -4.519708205118 1.845466126607 -0.613017695842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.519708205118 1.845466126607 -0.613017695842 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.927118592448 2.296688148318 -0.543150055988 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 -1.927118592448 2.296688148318 -0.543150055988 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 -1.927118592448 2.296688148318 -0.543150055988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.927118592448 2.296688148318 -0.543150055988 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.085749343720 -3.581315798071 1.098924608765 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 0.085749343720 -3.581315798071 1.098924608765 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.510555066956 -4.379370525405 0.974503199950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.510555066956 -4.379370525405 0.974503199950 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.486543824333 -0.910132969076 -0.127938510564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.486543824333 -0.910132969076 -0.127938510564 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.800215073228 3.366556951858 -1.126255529704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.800215073228 3.366556951858 -1.126255529704 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.201320842208 4.152313072481 -1.032729792579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.201320842208 4.152313072481 -1.032729792579 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.530012411655 3.109104808434 0.963634950130 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 C12 Shell 36 SP 3 bf 102 - 105 3.530012411655 3.109104808434 0.963634950130 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 C12 Shell 37 SP 1 bf 106 - 109 3.530012411655 3.109104808434 0.963634950130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.530012411655 3.109104808434 0.963634950130 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 2.328751765986 4.653489103547 1.577541329253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 2.328751765986 4.653489103547 1.577541329253 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.555764581781 3.406170042262 0.984220985931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.555764581781 3.406170042262 0.984220985931 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 2.505734097525 0.914329863611 0.252031468011 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 C15 Shell 44 SP 3 bf 121 - 124 2.505734097525 0.914329863611 0.252031468011 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 C15 Shell 45 SP 1 bf 125 - 128 2.505734097525 0.914329863611 0.252031468011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 2.505734097525 0.914329863611 0.252031468011 0.8000000000D+00 0.1000000000D+01 Atom Cl16 Shell 47 S 6 bf 135 - 135 4.566284863444 -1.597184759319 -0.586494669098 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 48 SP 6 bf 136 - 139 4.566284863444 -1.597184759319 -0.586494669098 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 49 SP 3 bf 140 - 143 4.566284863444 -1.597184759319 -0.586494669098 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 50 SP 1 bf 144 - 147 4.566284863444 -1.597184759319 -0.586494669098 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl16 Shell 51 D 1 bf 148 - 153 4.566284863444 -1.597184759319 -0.586494669098 0.7500000000D+00 0.1000000000D+01 There are 153 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 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) 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) 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) = -769.242728629 A.U. after 15 cycles Convg = 0.3879D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10258303D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 37 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 284 with in-core refinement. Isotropic polarizability for W= 0.000000 89.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54394 -10.25802 -10.21253 -10.19979 -10.19817 Alpha occ. eigenvalues -- -10.19759 -10.19723 -10.19663 -10.19628 -9.46045 Alpha occ. eigenvalues -- -7.22428 -7.21484 -7.21437 -0.88317 -0.85012 Alpha occ. eigenvalues -- -0.77242 -0.75185 -0.73066 -0.62869 -0.61030 Alpha occ. eigenvalues -- -0.55872 -0.51872 -0.47653 -0.46666 -0.44936 Alpha occ. eigenvalues -- -0.43310 -0.42741 -0.39071 -0.38283 -0.35736 Alpha occ. eigenvalues -- -0.35121 -0.34827 -0.31009 -0.27776 -0.25720 Alpha occ. eigenvalues -- -0.23550 Alpha virt. eigenvalues -- -0.03861 -0.00755 0.02464 0.04665 0.09107 Alpha virt. eigenvalues -- 0.12681 0.14276 0.15794 0.16349 0.17030 Alpha virt. eigenvalues -- 0.18316 0.19242 0.26607 0.27682 0.29775 Alpha virt. eigenvalues -- 0.31379 0.33979 0.34867 0.39386 0.42605 Alpha virt. eigenvalues -- 0.44277 0.46126 0.48849 0.51519 0.53014 Alpha virt. eigenvalues -- 0.53329 0.54709 0.56998 0.57200 0.58280 Alpha virt. eigenvalues -- 0.59037 0.59930 0.61176 0.61315 0.61751 Alpha virt. eigenvalues -- 0.64956 0.66718 0.67004 0.69246 0.74848 Alpha virt. eigenvalues -- 0.77717 0.81640 0.83243 0.83484 0.84062 Alpha virt. eigenvalues -- 0.85184 0.86686 0.87388 0.89725 0.90901 Alpha virt. eigenvalues -- 0.92879 0.94022 0.95204 0.97186 0.99938 Alpha virt. eigenvalues -- 1.02044 1.06225 1.06932 1.11157 1.13269 Alpha virt. eigenvalues -- 1.15214 1.17005 1.21511 1.24753 1.27303 Alpha virt. eigenvalues -- 1.37484 1.42349 1.43246 1.43798 1.48141 Alpha virt. eigenvalues -- 1.48717 1.50718 1.53904 1.58728 1.67730 Alpha virt. eigenvalues -- 1.74955 1.78592 1.80809 1.88439 1.90326 Alpha virt. eigenvalues -- 1.93052 1.97035 1.97900 2.00071 2.04489 Alpha virt. eigenvalues -- 2.12148 2.12841 2.13892 2.18366 2.19633 Alpha virt. eigenvalues -- 2.22389 2.27473 2.29894 2.30359 2.35783 Alpha virt. eigenvalues -- 2.44269 2.53724 2.58099 2.60763 2.63512 Alpha virt. eigenvalues -- 2.67165 2.72776 2.73876 2.74836 2.84769 Alpha virt. eigenvalues -- 2.93716 3.09679 3.40572 4.05245 4.08587 Alpha virt. eigenvalues -- 4.10926 4.12790 4.21236 4.31527 4.32254 Alpha virt. eigenvalues -- 4.42248 4.69596 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54394 -10.25802 -10.21253 -10.19979 -10.19817 1 1 C 1S 0.00000 0.00313 0.99250 -0.01987 0.00102 2 2S 0.00001 -0.00008 0.04969 -0.00155 -0.00002 3 2PX -0.00002 -0.00027 0.00017 0.00031 0.00006 4 2PY 0.00001 -0.00004 0.00005 -0.00024 0.00005 5 2PZ 0.00000 -0.00001 0.00002 0.00009 -0.00001 6 3S 0.00009 0.00409 -0.01930 0.00825 -0.00045 7 3PX 0.00018 0.00123 0.00167 -0.00544 -0.00068 8 3PY -0.00010 -0.00017 0.00022 0.00115 -0.00067 9 3PZ 0.00007 0.00009 0.00004 -0.00071 0.00009 10 4XX -0.00003 -0.00051 -0.00912 -0.00012 0.00002 11 4YY 0.00000 -0.00021 -0.00906 -0.00019 0.00006 12 4ZZ -0.00001 -0.00015 -0.00937 -0.00002 -0.00003 13 4XY 0.00002 -0.00001 0.00000 0.00009 -0.00003 14 4XZ 0.00000 -0.00001 0.00003 -0.00003 0.00001 15 4YZ 0.00000 -0.00001 -0.00010 0.00007 -0.00003 16 2 C 1S 0.00000 0.00000 0.01646 -0.00202 0.04513 17 2S 0.00002 -0.00002 0.00028 -0.00003 0.00213 18 2PX 0.00000 -0.00009 -0.00007 0.00000 0.00010 19 2PY 0.00000 -0.00003 -0.00033 -0.00003 0.00000 20 2PZ 0.00000 -0.00007 0.00007 0.00001 0.00001 21 3S -0.00006 -0.00155 0.00704 -0.00385 -0.00085 22 3PX -0.00008 0.00094 -0.00055 0.00178 -0.00012 23 3PY -0.00009 -0.00041 0.00305 -0.00175 -0.00054 24 3PZ 0.00002 0.00042 -0.00075 0.00055 0.00013 25 4XX -0.00002 -0.00001 -0.00041 0.00007 -0.00042 26 4YY 0.00000 0.00007 -0.00057 0.00010 -0.00047 27 4ZZ 0.00000 -0.00002 -0.00035 0.00005 -0.00048 28 4XY -0.00001 0.00000 -0.00010 0.00002 -0.00001 29 4XZ 0.00001 0.00001 0.00002 0.00000 0.00001 30 4YZ 0.00000 -0.00002 0.00006 -0.00002 0.00000 31 3 C 1S 0.00000 -0.00003 0.00032 0.00051 0.18178 32 2S -0.00001 -0.00014 0.00012 -0.00022 0.00863 33 2PX 0.00000 0.00001 -0.00002 0.00000 0.00016 34 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00022 35 2PZ 0.00000 0.00002 0.00000 0.00001 0.00007 36 3S -0.00001 0.00177 -0.00325 0.00378 0.00175 37 3PX -0.00001 0.00066 -0.00059 0.00079 -0.00068 38 3PY 0.00005 0.00080 -0.00191 0.00199 0.00162 39 3PZ -0.00002 -0.00028 0.00043 -0.00045 -0.00047 40 4XX 0.00000 0.00002 0.00007 0.00000 -0.00198 41 4YY 0.00000 -0.00001 0.00004 -0.00002 -0.00191 42 4ZZ 0.00000 -0.00005 0.00004 -0.00009 -0.00190 43 4XY 0.00000 0.00002 0.00003 -0.00001 0.00008 44 4XZ 0.00000 -0.00001 -0.00001 0.00001 -0.00003 45 4YZ 0.00000 -0.00002 0.00001 -0.00002 0.00001 46 4 C 1S 0.00000 0.00001 -0.00026 0.02076 0.81702 47 2S 0.00000 0.00004 -0.00022 0.00108 0.04050 48 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00006 49 2PY 0.00000 0.00000 0.00000 -0.00008 -0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 51 3S 0.00001 -0.00100 0.00332 -0.00375 -0.00958 52 3PX 0.00000 -0.00076 0.00194 -0.00214 -0.00113 53 3PY 0.00002 -0.00010 0.00034 -0.00022 0.00034 54 3PZ -0.00001 -0.00001 0.00005 -0.00011 -0.00015 55 4XX 0.00000 0.00000 -0.00001 -0.00017 -0.00780 56 4YY 0.00000 0.00000 0.00000 -0.00020 -0.00785 57 4ZZ 0.00000 0.00001 -0.00007 -0.00018 -0.00797 58 4XY 0.00000 0.00000 0.00000 0.00003 -0.00002 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00002 60 4YZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 61 5 C 1S 0.00000 -0.00003 0.00040 0.14021 0.52352 62 2S 0.00000 -0.00013 0.00012 0.00635 0.02579 63 2PX 0.00000 0.00000 -0.00002 -0.00031 0.00018 64 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00019 65 2PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00004 66 3S -0.00003 0.00170 -0.00327 0.00662 -0.00419 67 3PX 0.00000 0.00085 -0.00117 0.00341 -0.00097 68 3PY 0.00005 -0.00039 0.00162 -0.00201 -0.00095 69 3PZ -0.00001 0.00023 -0.00049 0.00081 0.00018 70 4XX 0.00000 0.00002 0.00008 -0.00172 -0.00504 71 4YY 0.00000 -0.00001 0.00002 -0.00156 -0.00515 72 4ZZ 0.00000 -0.00004 0.00004 -0.00156 -0.00517 73 4XY 0.00000 0.00000 -0.00001 -0.00008 -0.00004 74 4XZ 0.00000 0.00002 0.00001 0.00001 0.00002 75 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 76 6 C 1S 0.00000 0.00001 0.01963 0.98239 -0.09223 77 2S -0.00002 -0.00003 0.00045 0.04926 -0.00492 78 2PX 0.00000 -0.00007 -0.00017 -0.00001 0.00022 79 2PY 0.00000 0.00000 0.00028 -0.00023 0.00010 80 2PZ 0.00000 0.00005 -0.00007 0.00009 -0.00001 81 3S 0.00017 -0.00116 0.00707 -0.01897 0.00346 82 3PX 0.00006 0.00091 0.00047 0.00118 -0.00090 83 3PY -0.00011 0.00035 -0.00306 0.00468 -0.00043 84 3PZ 0.00003 -0.00017 0.00082 -0.00120 0.00006 85 4XX 0.00000 0.00000 -0.00051 -0.00910 0.00068 86 4YY 0.00001 0.00008 -0.00053 -0.00925 0.00077 87 4ZZ -0.00001 -0.00001 -0.00038 -0.00941 0.00079 88 4XY -0.00001 -0.00004 0.00013 -0.00003 0.00003 89 4XZ 0.00000 0.00002 -0.00005 0.00004 -0.00002 90 4YZ 0.00000 -0.00004 0.00006 -0.00007 0.00001 91 7 H 1S 0.00000 -0.00007 -0.00001 -0.00008 -0.00004 92 2S -0.00007 -0.00034 0.00037 -0.00058 0.00006 93 8 H 1S 0.00000 0.00001 -0.00007 0.00005 -0.00009 94 2S 0.00003 0.00028 -0.00041 0.00054 0.00061 95 9 H 1S 0.00000 -0.00004 0.00005 -0.00008 -0.00036 96 2S 0.00000 -0.00018 0.00048 -0.00037 0.00132 97 10 H 1S 0.00000 0.00000 -0.00007 -0.00001 -0.00023 98 2S -0.00001 0.00022 -0.00042 0.00103 0.00101 99 11 H 1S 0.00000 -0.00008 -0.00001 -0.00045 0.00000 100 2S 0.00003 -0.00007 0.00037 0.00076 -0.00005 101 12 C 1S 0.00000 0.00671 -0.00023 -0.00022 -0.00002 102 2S 0.00001 -0.00021 -0.00015 -0.00003 -0.00002 103 2PX 0.00000 0.00010 0.00008 0.00003 0.00001 104 2PY 0.00002 0.00030 0.00000 0.00002 0.00001 105 2PZ 0.00001 0.00008 -0.00006 0.00000 0.00001 106 3S 0.00002 0.00407 0.00039 0.00040 0.00004 107 3PX -0.00007 -0.00051 -0.00012 -0.00004 0.00010 108 3PY 0.00006 -0.00138 -0.00046 -0.00042 -0.00006 109 3PZ 0.00003 -0.00040 -0.00002 -0.00012 -0.00003 110 4XX 0.00001 -0.00021 0.00001 -0.00001 0.00000 111 4YY -0.00003 -0.00031 0.00010 0.00002 0.00000 112 4ZZ -0.00001 -0.00018 -0.00005 -0.00001 -0.00001 113 4XY 0.00001 0.00002 0.00001 0.00000 -0.00001 114 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 115 4YZ -0.00001 -0.00006 0.00007 0.00001 0.00000 116 13 H 1S -0.00001 -0.00004 -0.00007 -0.00005 0.00001 117 2S -0.00005 -0.00015 0.00017 0.00025 0.00004 118 14 H 1S 0.00001 -0.00007 0.00000 -0.00001 -0.00001 119 2S -0.00002 -0.00026 0.00017 0.00007 -0.00003 120 15 C 1S 0.00000 0.99287 -0.00338 0.00006 -0.00001 121 2S 0.00010 0.04903 -0.00027 -0.00012 -0.00007 122 2PX 0.00004 0.00030 0.00033 -0.00002 0.00000 123 2PY -0.00004 -0.00059 0.00003 -0.00002 -0.00001 124 2PZ -0.00001 -0.00019 0.00001 0.00001 0.00000 125 3S -0.00018 -0.01479 0.00273 0.00120 0.00074 126 3PX 0.00016 -0.00009 -0.00208 -0.00105 -0.00058 127 3PY -0.00001 0.00064 -0.00047 -0.00065 0.00005 128 3PZ -0.00002 0.00015 -0.00014 -0.00014 -0.00003 129 4XX 0.00000 -0.00913 -0.00052 0.00011 0.00002 130 4YY -0.00001 -0.00905 -0.00020 0.00002 -0.00001 131 4ZZ -0.00001 -0.00927 -0.00007 -0.00003 -0.00002 132 4XY 0.00003 0.00027 -0.00011 0.00001 0.00000 133 4XZ 0.00001 0.00009 -0.00005 0.00001 0.00001 134 4YZ 0.00000 0.00010 0.00001 -0.00002 0.00000 135 16 Cl 1S 0.99600 -0.00001 0.00000 0.00000 0.00000 136 2S 0.01517 -0.00002 -0.00003 -0.00001 0.00000 137 2PX -0.00003 -0.00001 -0.00002 0.00000 0.00000 138 2PY 0.00004 0.00002 0.00000 0.00000 0.00000 139 2PZ 0.00001 0.00001 -0.00001 0.00000 0.00000 140 3S -0.02103 0.00009 -0.00007 -0.00002 0.00000 141 3PX 0.00003 -0.00005 0.00014 0.00001 0.00001 142 3PY -0.00003 0.00004 -0.00004 0.00001 0.00001 143 3PZ -0.00002 0.00002 0.00006 -0.00001 0.00001 144 4S 0.00158 0.00276 0.00037 0.00005 0.00010 145 4PX -0.00003 -0.00107 -0.00019 0.00001 -0.00001 146 4PY 0.00000 0.00125 0.00023 0.00003 0.00006 147 4PZ 0.00001 0.00041 -0.00006 0.00004 0.00002 148 5XX 0.00756 -0.00021 -0.00006 -0.00001 -0.00001 149 5YY 0.00755 -0.00025 -0.00003 0.00000 0.00001 150 5ZZ 0.00756 -0.00012 -0.00009 -0.00001 -0.00001 151 5XY 0.00001 0.00004 0.00000 0.00001 0.00000 152 5XZ 0.00000 0.00002 0.00001 0.00000 0.00000 153 5YZ 0.00000 -0.00005 0.00003 0.00000 0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19759 -10.19723 -10.19663 -10.19628 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2S 0.71134 33 2PX 0.75978 34 2PY 0.74254 35 2PZ 0.57469 36 3S 0.51774 37 3PX 0.17993 38 3PY 0.23257 39 3PZ 0.41137 40 4XX 0.00133 41 4YY 0.00967 42 4ZZ -0.02257 43 4XY 0.01194 44 4XZ 0.00594 45 4YZ 0.00326 46 4 C 1S 1.99189 47 2S 0.71233 48 2PX 0.75225 49 2PY 0.74963 50 2PZ 0.57237 51 3S 0.51390 52 3PX 0.22600 53 3PY 0.19020 54 3PZ 0.40545 55 4XX 0.01399 56 4YY -0.00094 57 4ZZ -0.02262 58 4XY 0.01061 59 4XZ 0.00268 60 4YZ 0.00583 61 5 C 1S 1.99189 62 2S 0.71125 63 2PX 0.75623 64 2PY 0.74448 65 2PZ 0.57676 66 3S 0.51700 67 3PX 0.19949 68 3PY 0.21269 69 3PZ 0.41255 70 4XX 0.00398 71 4YY 0.00465 72 4ZZ -0.02233 73 4XY 0.01359 74 4XZ 0.00531 75 4YZ 0.00436 76 6 C 1S 1.99190 77 2S 0.71135 78 2PX 0.76118 79 2PY 0.73347 80 2PZ 0.58112 81 3S 0.52121 82 3PX 0.19940 83 3PY 0.25032 84 3PZ 0.41098 85 4XX 0.00168 86 4YY 0.00859 87 4ZZ -0.02225 88 4XY 0.01226 89 4XZ 0.00625 90 4YZ 0.00335 91 7 H 1S 0.53042 92 2S 0.31454 93 8 H 1S 0.53288 94 2S 0.33034 95 9 H 1S 0.53294 96 2S 0.33194 97 10 H 1S 0.53289 98 2S 0.33165 99 11 H 1S 0.53288 100 2S 0.32983 101 12 C 1S 1.99169 102 2S 0.70170 103 2PX 0.74905 104 2PY 0.72922 105 2PZ 0.59528 106 3S 0.58985 107 3PX 0.29774 108 3PY 0.25650 109 3PZ 0.42476 110 4XX 0.01474 111 4YY 0.00283 112 4ZZ -0.02236 113 4XY 0.00945 114 4XZ 0.00203 115 4YZ 0.00476 116 13 H 1S 0.52538 117 2S 0.31119 118 14 H 1S 0.52478 119 2S 0.30596 120 15 C 1S 1.99193 121 2S 0.72131 122 2PX 0.69060 123 2PY 0.67688 124 2PZ 0.61809 125 3S 0.50277 126 3PX 0.24213 127 3PY 0.21096 128 3PZ 0.39695 129 4XX 0.00643 130 4YY 0.00447 131 4ZZ -0.02163 132 4XY 0.01535 133 4XZ 0.00702 134 4YZ 0.00761 135 16 Cl 1S 1.99865 136 2S 1.98794 137 2PX 1.99076 138 2PY 1.99008 139 2PZ 1.99213 140 3S 1.46494 141 3PX 1.19125 142 3PY 1.13072 143 3PZ 1.28687 144 4S 0.52290 145 4PX 0.47595 146 4PY 0.40811 147 4PZ 0.60826 148 5XX -0.01092 149 5YY -0.00482 150 5ZZ -0.01993 151 5XY 0.01178 152 5XZ 0.00316 153 5YZ 0.00482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.695452 0.516771 -0.013284 -0.033498 -0.020474 0.546521 2 C 0.516771 4.996221 0.510788 -0.035249 -0.044887 -0.049655 3 C -0.013284 0.510788 4.873814 0.545884 -0.025491 -0.045822 4 C -0.033498 -0.035249 0.545884 4.851293 0.547457 -0.036893 5 C -0.020474 -0.044887 -0.025491 0.547457 4.869473 0.521588 6 C 0.546521 -0.049655 -0.045822 -0.036893 0.521588 4.974097 7 H -0.040033 0.359137 -0.043702 0.004574 0.000359 0.005696 8 H 0.003340 -0.039024 0.359149 -0.042508 0.004496 0.000882 9 H 0.000655 0.004710 -0.042409 0.359665 -0.042829 0.004706 10 H 0.003609 0.000846 0.004525 -0.042283 0.357499 -0.038868 11 H -0.042310 0.006351 0.000270 0.004712 -0.042600 0.351327 12 C -0.040299 0.005182 -0.000189 0.000015 0.000312 -0.013347 13 H -0.008132 -0.000116 0.000001 -0.000006 0.000140 0.003860 14 H 0.003220 -0.000134 0.000002 0.000000 -0.000001 0.000240 15 C 0.346224 -0.054203 0.007383 0.000437 0.007007 -0.057398 16 Cl -0.065995 -0.004654 0.000513 -0.000019 -0.000149 0.003886 7 8 9 10 11 12 1 C -0.040033 0.003340 0.000655 0.003609 -0.042310 -0.040299 2 C 0.359137 -0.039024 0.004710 0.000846 0.006351 0.005182 3 C -0.043702 0.359149 -0.042409 0.004525 0.000270 -0.000189 4 C 0.004574 -0.042508 0.359665 -0.042283 0.004712 0.000015 5 C 0.000359 0.004496 -0.042829 0.357499 -0.042600 0.000312 6 C 0.005696 0.000882 0.004706 -0.038868 0.351327 -0.013347 7 H 0.568699 -0.005239 -0.000166 0.000016 -0.000159 0.000173 8 H -0.005239 0.587866 -0.005407 -0.000184 0.000017 0.000001 9 H -0.000166 -0.005407 0.591536 -0.005410 -0.000172 0.000000 10 H 0.000016 -0.000184 -0.005410 0.590604 -0.005604 -0.000001 11 H -0.000159 0.000017 -0.000172 -0.005604 0.592120 0.006445 12 C 0.000173 0.000001 0.000000 -0.000001 0.006445 5.130046 13 H -0.000014 0.000000 0.000000 0.000001 0.002144 0.362086 14 H -0.000006 0.000000 0.000000 0.000000 -0.000097 0.361695 15 C -0.012449 -0.000172 0.000007 -0.000206 -0.009683 0.623536 16 Cl 0.008070 0.000004 0.000000 0.000003 -0.000047 -0.088410 13 14 15 16 1 C -0.008132 0.003220 0.346224 -0.065995 2 C -0.000116 -0.000134 -0.054203 -0.004654 3 C 0.000001 0.000002 0.007383 0.000513 4 C -0.000006 0.000000 0.000437 -0.000019 5 C 0.000140 -0.000001 0.007007 -0.000149 6 C 0.003860 0.000240 -0.057398 0.003886 7 H -0.000014 -0.000006 -0.012449 0.008070 8 H 0.000000 0.000000 -0.000172 0.000004 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000206 0.000003 11 H 0.002144 -0.000097 -0.009683 -0.000047 12 C 0.362086 0.361695 0.623536 -0.088410 13 H 0.534293 -0.033112 -0.029131 0.004556 14 H -0.033112 0.518480 -0.018013 -0.001527 15 C -0.029131 -0.018013 5.018410 0.249128 16 Cl 0.004556 -0.001527 0.249128 16.927294 Mulliken atomic charges: 1 1 C 0.148232 2 C -0.172083 3 C -0.131431 4 C -0.123582 5 C -0.131901 6 C -0.170818 7 H 0.155044 8 H 0.136778 9 H 0.135114 10 H 0.135454 11 H 0.137286 12 C -0.347245 13 H 0.163429 14 H 0.169254 15 C -0.070878 16 Cl -0.032653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148232 2 C -0.017039 3 C 0.005347 4 C 0.011532 5 C 0.003553 6 C -0.033532 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.014562 13 H 0.000000 14 H 0.000000 15 C -0.070878 16 Cl -0.032653 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.035205 2 C -0.039725 3 C -0.007897 4 C -0.018627 5 C -0.018528 6 C -0.046324 7 H 0.051348 8 H 0.015908 9 H 0.018512 10 H 0.015017 11 H 0.033033 12 C -0.271099 13 H 0.052887 14 H 0.060560 15 C 0.546185 16 Cl -0.356045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035205 2 C 0.011623 3 C 0.008011 4 C -0.000115 5 C -0.003511 6 C -0.013291 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.157652 13 H 0.000000 14 H 0.000000 15 C 0.546185 16 Cl -0.356045 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1507.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5403 Y= 1.0105 Z= 0.3959 Tot= 1.8842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6922 YY= -53.1563 ZZ= -62.2143 XY= 2.4548 XZ= 1.2645 YZ= -0.9296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3288 YY= 3.8646 ZZ= -5.1934 XY= 2.4548 XZ= 1.2645 YZ= -0.9296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9896 YYY= -1.1813 ZZZ= -2.1948 XYY= 1.3510 XXY= 3.1920 XXZ= -0.7964 XZZ= 5.9260 YZZ= -1.3991 YYZ= 2.0431 XYZ= 4.7270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.5379 YYYY= -451.5082 ZZZZ= -105.7348 XXXY= 8.3309 XXXZ= 6.9898 YYYX= -4.2091 YYYZ= -1.4500 ZZZX= -4.9121 ZZZY= 1.0892 XXYY= -292.1505 XXZZ= -271.2554 YYZZ= -99.1679 XXYZ= -1.6616 YYXZ= 1.7726 ZZXY= -5.0682 N-N= 4.578941057660D+02 E-N=-2.724562415700D+03 KE= 7.647659302492D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54394 136.90706 2 (A)--O -10.25802 15.88430 3 (A)--O -10.21253 15.88093 4 (A)--O -10.19979 15.87900 5 (A)--O -10.19817 15.87456 6 (A)--O -10.19759 15.88430 7 (A)--O -10.19723 15.87728 8 (A)--O -10.19663 15.88723 9 (A)--O -10.19628 15.87846 10 (A)--O -9.46045 21.54731 11 (A)--O -7.22428 20.53124 12 (A)--O -7.21484 20.55361 13 (A)--O -7.21437 20.55054 14 (A)--O -0.88317 1.95678 15 (A)--O -0.85012 1.90505 16 (A)--O -0.77242 2.02489 17 (A)--O -0.75185 1.61279 18 (A)--O -0.73066 1.75569 19 (A)--O -0.62869 1.54862 20 (A)--O -0.61030 1.47366 21 (A)--O -0.55872 1.43681 22 (A)--O -0.51872 1.21341 23 (A)--O -0.47653 1.41744 24 (A)--O -0.46666 1.38428 25 (A)--O -0.44936 1.25028 26 (A)--O -0.43310 1.51300 27 (A)--O -0.42741 1.22489 28 (A)--O -0.39071 1.47931 29 (A)--O -0.38283 1.17958 30 (A)--O -0.35736 1.48495 31 (A)--O -0.35121 1.49174 32 (A)--O -0.34827 1.51899 33 (A)--O -0.31009 2.30630 34 (A)--O -0.27776 1.63490 35 (A)--O -0.25720 1.13365 36 (A)--O -0.23550 1.30012 37 (A)--V -0.03861 1.38132 38 (A)--V -0.00755 1.35910 39 (A)--V 0.02464 1.92795 40 (A)--V 0.04665 1.75475 41 (A)--V 0.09107 0.96633 42 (A)--V 0.12681 1.04343 43 (A)--V 0.14276 1.03969 44 (A)--V 0.15794 1.38124 45 (A)--V 0.16349 1.44422 46 (A)--V 0.17030 1.23630 47 (A)--V 0.18316 1.22097 48 (A)--V 0.19242 1.25994 49 (A)--V 0.26607 1.65508 50 (A)--V 0.27682 1.60995 51 (A)--V 0.29775 1.50994 52 (A)--V 0.31379 1.67845 53 (A)--V 0.33979 1.70059 54 (A)--V 0.34867 1.60595 55 (A)--V 0.39386 1.91404 56 (A)--V 0.42605 2.68460 57 (A)--V 0.44277 2.10615 58 (A)--V 0.46126 2.34096 59 (A)--V 0.48849 2.37736 60 (A)--V 0.51519 2.10880 61 (A)--V 0.53014 2.15423 62 (A)--V 0.53329 2.14783 63 (A)--V 0.54709 1.92361 64 (A)--V 0.56998 2.11771 65 (A)--V 0.57200 2.25977 66 (A)--V 0.58280 2.37030 67 (A)--V 0.59037 2.07658 68 (A)--V 0.59930 2.09064 69 (A)--V 0.61176 2.13585 70 (A)--V 0.61315 2.17912 71 (A)--V 0.61751 2.05621 72 (A)--V 0.64956 2.30802 73 (A)--V 0.66718 2.16072 74 (A)--V 0.67004 2.40746 75 (A)--V 0.69246 2.26131 76 (A)--V 0.74848 2.34920 77 (A)--V 0.77717 2.37365 78 (A)--V 0.81640 2.71273 79 (A)--V 0.83243 2.74267 80 (A)--V 0.83484 2.73368 81 (A)--V 0.84062 2.76772 82 (A)--V 0.85184 2.58574 83 (A)--V 0.86686 2.42081 84 (A)--V 0.87388 2.56894 85 (A)--V 0.89725 2.51082 86 (A)--V 0.90901 2.57336 87 (A)--V 0.92879 2.64963 88 (A)--V 0.94022 2.61960 89 (A)--V 0.95204 2.65865 90 (A)--V 0.97186 2.50742 91 (A)--V 0.99938 2.61188 92 (A)--V 1.02044 2.43251 93 (A)--V 1.06225 2.34310 94 (A)--V 1.06932 2.64181 95 (A)--V 1.11157 2.29320 96 (A)--V 1.13269 2.37497 97 (A)--V 1.15214 2.46371 98 (A)--V 1.17005 2.39504 99 (A)--V 1.21511 2.53325 100 (A)--V 1.24753 2.53336 101 (A)--V 1.27303 2.46086 102 (A)--V 1.37484 2.77849 103 (A)--V 1.42349 2.58090 104 (A)--V 1.43246 2.54710 105 (A)--V 1.43798 2.63380 106 (A)--V 1.48141 2.67218 107 (A)--V 1.48717 2.67138 108 (A)--V 1.50718 2.69564 109 (A)--V 1.53904 2.80093 110 (A)--V 1.58728 2.81695 111 (A)--V 1.67730 2.84990 112 (A)--V 1.74955 3.08661 113 (A)--V 1.78592 3.13952 114 (A)--V 1.80809 3.22657 115 (A)--V 1.88439 3.10125 116 (A)--V 1.90326 3.35179 117 (A)--V 1.93052 3.16493 118 (A)--V 1.97035 3.48572 119 (A)--V 1.97900 3.53525 120 (A)--V 2.00071 3.45028 121 (A)--V 2.04489 3.62165 122 (A)--V 2.12148 3.51871 123 (A)--V 2.12841 3.52299 124 (A)--V 2.13892 3.38874 125 (A)--V 2.18366 3.56185 126 (A)--V 2.19633 3.51481 127 (A)--V 2.22389 3.61277 128 (A)--V 2.27473 3.57203 129 (A)--V 2.29894 3.57282 130 (A)--V 2.30359 3.56634 131 (A)--V 2.35783 3.75486 132 (A)--V 2.44269 3.82837 133 (A)--V 2.53724 4.00182 134 (A)--V 2.58099 4.03669 135 (A)--V 2.60763 4.29571 136 (A)--V 2.63512 4.22147 137 (A)--V 2.67165 4.34449 138 (A)--V 2.72776 4.37130 139 (A)--V 2.73876 4.48232 140 (A)--V 2.74836 4.54676 141 (A)--V 2.84769 4.74363 142 (A)--V 2.93716 4.66324 143 (A)--V 3.09679 5.02693 144 (A)--V 3.40572 5.26491 145 (A)--V 4.05245 10.58570 146 (A)--V 4.08587 10.23676 147 (A)--V 4.10926 10.19328 148 (A)--V 4.12790 10.15578 149 (A)--V 4.21236 11.20368 150 (A)--V 4.31527 12.47752 151 (A)--V 4.32254 10.49212 152 (A)--V 4.42248 10.54736 153 (A)--V 4.69596 10.40935 Total kinetic energy from orbitals= 7.647659302492D+02 Exact polarizability: 127.493 7.206 102.795 4.295 -1.908 39.263 Approx polarizability: 189.933 11.959 179.946 8.013 -4.603 60.846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017531 0.000053815 -0.000024576 2 6 -0.000023761 -0.000003349 0.000001095 3 6 0.000000749 0.000025845 0.000007634 4 6 0.000015954 -0.000012084 -0.000008485 5 6 -0.000020658 -0.000013647 -0.000008517 6 6 0.000006889 0.000027931 0.000011823 7 1 0.000000523 0.000008456 0.000004513 8 1 -0.000006659 -0.000003307 -0.000006326 9 1 -0.000011055 -0.000000402 -0.000000101 10 1 -0.000000688 -0.000005682 -0.000000726 11 1 0.000005585 -0.000011436 0.000001223 12 6 0.000055854 0.000037119 0.000026366 13 1 -0.000015139 -0.000004313 -0.000009774 14 1 -0.000020190 -0.000013127 -0.000006181 15 6 -0.000019683 -0.000069686 -0.000003339 16 17 0.000014747 -0.000016134 0.000015370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069686 RMS 0.000020344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000018( 1) 0.000054( 17) -0.000025( 33) 2 C -0.000024( 2) -0.000003( 18) 0.000001( 34) 3 C 0.000001( 3) 0.000026( 19) 0.000008( 35) 4 C 0.000016( 4) -0.000012( 20) -0.000008( 36) 5 C -0.000021( 5) -0.000014( 21) -0.000009( 37) 6 C 0.000007( 6) 0.000028( 22) 0.000012( 38) 7 H 0.000001( 7) 0.000008( 23) 0.000005( 39) 8 H -0.000007( 8) -0.000003( 24) -0.000006( 40) 9 H -0.000011( 9) 0.000000( 25) 0.000000( 41) 10 H -0.000001( 10) -0.000006( 26) -0.000001( 42) 11 H 0.000006( 11) -0.000011( 27) 0.000001( 43) 12 C 0.000056( 12) 0.000037( 28) 0.000026( 44) 13 H -0.000015( 13) -0.000004( 29) -0.000010( 45) 14 H -0.000020( 14) -0.000013( 30) -0.000006( 46) 15 C -0.000020( 15) -0.000070( 31) -0.000003( 47) 16 Cl 0.000015( 16) -0.000016( 32) 0.000015( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000069686 RMS 0.000020344 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.244101565 A.U. after 11 cycles Convg = 0.2978D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10263972D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54875 -10.26104 -10.21043 -10.19906 -10.19686 Alpha occ. eigenvalues -- -10.19461 -10.19328 -10.19280 -10.19233 -9.46530 Alpha occ. eigenvalues -- -7.22907 -7.21972 -7.21926 -0.88489 -0.84881 Alpha occ. eigenvalues -- -0.77248 -0.74831 -0.73073 -0.62697 -0.60686 Alpha occ. eigenvalues -- -0.55776 -0.51736 -0.47649 -0.46538 -0.44681 Alpha occ. eigenvalues -- -0.43278 -0.42379 -0.39177 -0.38245 -0.35502 Alpha occ. eigenvalues -- -0.35086 -0.34547 -0.31451 -0.27883 -0.25350 Alpha occ. eigenvalues -- -0.23509 Alpha virt. eigenvalues -- -0.03810 -0.00399 0.02161 0.04621 0.09612 Alpha virt. eigenvalues -- 0.12615 0.14628 0.16179 0.16493 0.16887 Alpha virt. eigenvalues -- 0.18833 0.19627 0.26796 0.27582 0.30249 Alpha virt. eigenvalues -- 0.31540 0.34089 0.34859 0.39080 0.42036 Alpha virt. eigenvalues -- 0.44055 0.45879 0.48577 0.51680 0.53047 Alpha virt. eigenvalues -- 0.53652 0.54965 0.57200 0.57467 0.58401 Alpha virt. eigenvalues -- 0.59403 0.60328 0.61522 0.61679 0.62071 Alpha virt. eigenvalues -- 0.65080 0.66620 0.67077 0.69390 0.74964 Alpha virt. eigenvalues -- 0.77619 0.81737 0.83656 0.83810 0.84082 Alpha virt. eigenvalues -- 0.85284 0.86582 0.87227 0.89566 0.91276 Alpha virt. eigenvalues -- 0.93032 0.94043 0.95151 0.97346 1.00113 Alpha virt. eigenvalues -- 1.01997 1.06194 1.06845 1.11378 1.13591 Alpha virt. eigenvalues -- 1.15054 1.17330 1.21627 1.24915 1.27478 Alpha virt. eigenvalues -- 1.37254 1.42755 1.43608 1.44137 1.48494 Alpha virt. eigenvalues -- 1.49137 1.51080 1.53712 1.58643 1.67574 Alpha virt. eigenvalues -- 1.74987 1.78854 1.81126 1.88823 1.90719 Alpha virt. eigenvalues -- 1.93082 1.97337 1.97851 2.00093 2.04845 Alpha virt. eigenvalues -- 2.12425 2.13094 2.14237 2.18363 2.19887 Alpha virt. eigenvalues -- 2.22408 2.27727 2.30018 2.30720 2.35788 Alpha virt. eigenvalues -- 2.44283 2.53870 2.58473 2.60980 2.63716 Alpha virt. eigenvalues -- 2.67294 2.73109 2.74237 2.75156 2.84990 Alpha virt. eigenvalues -- 2.93817 3.09876 3.40920 4.05131 4.08982 Alpha virt. eigenvalues -- 4.11293 4.12850 4.21078 4.31378 4.32581 Alpha virt. eigenvalues -- 4.42347 4.69886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.695245 0.516999 -0.013093 -0.033647 -0.020250 0.545940 2 C 0.516999 4.996985 0.511702 -0.035181 -0.044994 -0.049183 3 C -0.013093 0.511702 4.871244 0.545727 -0.025814 -0.045872 4 C -0.033647 -0.035181 0.545727 4.846230 0.547189 -0.036845 5 C -0.020250 -0.044994 -0.025814 0.547189 4.865870 0.522347 6 C 0.545940 -0.049183 -0.045872 -0.036845 0.522347 4.974352 7 H -0.041232 0.358889 -0.043581 0.004623 0.000338 0.005715 8 H 0.003340 -0.039496 0.359906 -0.041057 0.004455 0.000879 9 H 0.000667 0.004606 -0.041252 0.361179 -0.041343 0.004598 10 H 0.003566 0.000851 0.004456 -0.040636 0.358670 -0.038846 11 H -0.043725 0.006311 0.000261 0.004733 -0.041997 0.351507 12 C -0.039310 0.005190 -0.000188 0.000017 0.000307 -0.013494 13 H -0.008145 -0.000114 0.000000 -0.000005 0.000137 0.003912 14 H 0.003234 -0.000137 0.000002 0.000000 -0.000001 0.000250 15 C 0.347191 -0.054790 0.007378 0.000396 0.007043 -0.058010 16 Cl -0.064767 -0.004948 0.000450 -0.000016 -0.000149 0.003949 7 8 9 10 11 12 1 C -0.041232 0.003340 0.000667 0.003566 -0.043725 -0.039310 2 C 0.358889 -0.039496 0.004606 0.000851 0.006311 0.005190 3 C -0.043581 0.359906 -0.041252 0.004456 0.000261 -0.000188 4 C 0.004623 -0.041057 0.361179 -0.040636 0.004733 0.000017 5 C 0.000338 0.004455 -0.041343 0.358670 -0.041997 0.000307 6 C 0.005715 0.000879 0.004598 -0.038846 0.351507 -0.013494 7 H 0.575405 -0.005253 -0.000164 0.000015 -0.000161 0.000167 8 H -0.005253 0.581008 -0.005235 -0.000180 0.000017 0.000001 9 H -0.000164 -0.005235 0.574942 -0.005202 -0.000169 0.000000 10 H 0.000015 -0.000180 -0.005202 0.579483 -0.005551 -0.000002 11 H -0.000161 0.000017 -0.000169 -0.005551 0.595008 0.006365 12 C 0.000167 0.000001 0.000000 -0.000002 0.006365 5.132338 13 H -0.000013 0.000000 0.000000 0.000001 0.002159 0.362041 14 H -0.000006 0.000000 0.000000 0.000000 -0.000096 0.360287 15 C -0.012804 -0.000171 0.000007 -0.000204 -0.009886 0.625200 16 Cl 0.007726 0.000004 0.000000 0.000003 -0.000045 -0.089398 13 14 15 16 1 C -0.008145 0.003234 0.347191 -0.064767 2 C -0.000114 -0.000137 -0.054790 -0.004948 3 C 0.000000 0.000002 0.007378 0.000450 4 C -0.000005 0.000000 0.000396 -0.000016 5 C 0.000137 -0.000001 0.007043 -0.000149 6 C 0.003912 0.000250 -0.058010 0.003949 7 H -0.000013 -0.000006 -0.012804 0.007726 8 H 0.000000 0.000000 -0.000171 0.000004 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000204 0.000003 11 H 0.002159 -0.000096 -0.009886 -0.000045 12 C 0.362041 0.360287 0.625200 -0.089398 13 H 0.530970 -0.033924 -0.027528 0.004615 14 H -0.033924 0.532007 -0.018759 -0.001625 15 C -0.027528 -0.018759 5.018008 0.244977 16 Cl 0.004615 -0.001625 0.244977 16.942905 Mulliken atomic charges: 1 1 C 0.147989 2 C -0.172688 3 C -0.131327 4 C -0.122705 5 C -0.131809 6 C -0.171201 7 H 0.150336 8 H 0.141781 9 H 0.147366 10 H 0.143575 11 H 0.135270 12 C -0.349521 13 H 0.165895 14 H 0.158767 15 C -0.068049 16 Cl -0.043679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147989 2 C -0.022351 3 C 0.010455 4 C 0.024661 5 C 0.011767 6 C -0.035932 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.024859 13 H 0.000000 14 H 0.000000 15 C -0.068049 16 Cl -0.043679 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.062222 2 C -0.031202 3 C -0.013506 4 C -0.010440 5 C -0.023344 6 C -0.039905 7 H 0.047140 8 H 0.020203 9 H 0.028977 10 H 0.021934 11 H 0.031410 12 C -0.283980 13 H 0.054217 14 H 0.051816 15 C 0.578230 16 Cl -0.369326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062222 2 C 0.015938 3 C 0.006696 4 C 0.018537 5 C -0.001410 6 C -0.008496 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.177947 13 H 0.000000 14 H 0.000000 15 C 0.578230 16 Cl -0.369326 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1507.6561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1533 Y= 0.9756 Z= 0.3752 Tot= 2.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1926 YY= -53.2258 ZZ= -62.2287 XY= 2.3833 XZ= 1.2735 YZ= -0.9973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6898 YY= 3.6566 ZZ= -5.3463 XY= 2.3833 XZ= 1.2735 YZ= -0.9973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3755 YYY= -1.3945 ZZZ= -2.2530 XYY= -0.0373 XXY= 2.7918 XXZ= -0.9897 XZZ= 5.4524 YZZ= -1.4288 YYZ= 1.9930 XYZ= 4.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1334.6808 YYYY= -451.6684 ZZZZ= -105.8010 XXXY= 7.9235 XXXZ= 7.3699 YYYX= -4.7392 YYYZ= -1.7018 ZZZX= -4.9059 ZZZY= 0.9415 XXYY= -291.9627 XXZZ= -270.9839 YYZZ= -99.2292 XXYZ= -2.5357 YYXZ= 1.6878 ZZXY= -5.1689 N-N= 4.578941057660D+02 E-N=-2.724592146394D+03 KE= 7.647662994685D+02 Exact polarizability: 127.773 7.305 102.734 4.324 -1.887 39.257 Approx polarizability: 190.568 12.161 179.769 8.085 -4.615 60.826 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064886 -0.000329996 -0.000202668 2 6 0.000050161 0.000044769 -0.000039577 3 6 0.000110047 -0.000211748 0.000065117 4 6 -0.000164599 -0.000070951 0.000005939 5 6 0.000039012 0.000276974 -0.000074632 6 6 0.000082431 0.000107305 0.000005628 7 1 -0.000071570 -0.000123172 0.000056476 8 1 -0.000052087 0.000134567 -0.000020364 9 1 0.000198888 0.000066499 0.000013329 10 1 0.000042387 -0.000159435 0.000059224 11 1 -0.000080660 0.000077665 -0.000038713 12 6 0.000429124 0.000031450 0.000070149 13 1 -0.000032354 -0.000157893 -0.000009293 14 1 0.000104627 0.000062537 -0.000100465 15 6 -0.001667337 0.000814889 0.000398598 16 17 0.000947044 -0.000563460 -0.000188747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667337 RMS 0.000341059 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.241811014 A.U. after 11 cycles Convg = 0.3114D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10231027D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53916 -10.25501 -10.21466 -10.20321 -10.20283 Alpha occ. eigenvalues -- -10.20229 -10.20124 -10.19956 -10.19352 -9.45562 Alpha occ. eigenvalues -- -7.21951 -7.20997 -7.20951 -0.88216 -0.85090 Alpha occ. eigenvalues -- -0.77273 -0.75544 -0.73020 -0.63059 -0.61378 Alpha occ. eigenvalues -- -0.55985 -0.52026 -0.47688 -0.46818 -0.45186 Alpha occ. eigenvalues -- -0.43312 -0.43087 -0.38998 -0.38390 -0.35984 Alpha occ. eigenvalues -- -0.35251 -0.34889 -0.30565 -0.27700 -0.26092 Alpha occ. eigenvalues -- -0.23543 Alpha virt. eigenvalues -- -0.03938 -0.01120 0.02738 0.04755 0.08526 Alpha virt. eigenvalues -- 0.12673 0.13889 0.15360 0.15963 0.17435 Alpha virt. eigenvalues -- 0.17855 0.18980 0.26364 0.27786 0.29292 Alpha virt. eigenvalues -- 0.31196 0.33892 0.34909 0.39669 0.43170 Alpha virt. eigenvalues -- 0.44433 0.46444 0.49113 0.51312 0.52945 Alpha virt. eigenvalues -- 0.53042 0.54462 0.56789 0.56924 0.58121 Alpha virt. eigenvalues -- 0.58700 0.59512 0.60712 0.61030 0.61519 Alpha virt. eigenvalues -- 0.64830 0.66507 0.67256 0.69132 0.74704 Alpha virt. eigenvalues -- 0.77847 0.81443 0.82622 0.83090 0.84180 Alpha virt. eigenvalues -- 0.85192 0.86735 0.87660 0.89760 0.90660 Alpha virt. eigenvalues -- 0.92594 0.93997 0.95370 0.97082 0.99752 Alpha virt. eigenvalues -- 1.02095 1.06153 1.07100 1.10955 1.12952 Alpha virt. eigenvalues -- 1.15354 1.16708 1.21395 1.24584 1.27140 Alpha virt. eigenvalues -- 1.37717 1.41939 1.42880 1.43461 1.47783 Alpha virt. eigenvalues -- 1.48297 1.50353 1.54096 1.58816 1.67886 Alpha virt. eigenvalues -- 1.74916 1.78328 1.80488 1.88048 1.89922 Alpha virt. eigenvalues -- 1.93025 1.96693 1.97973 2.00064 2.04131 Alpha virt. eigenvalues -- 2.11861 2.12576 2.13545 2.18373 2.19372 Alpha virt. eigenvalues -- 2.22381 2.27210 2.29763 2.30007 2.35783 Alpha virt. eigenvalues -- 2.44254 2.53568 2.57722 2.60546 2.63290 Alpha virt. eigenvalues -- 2.67046 2.72441 2.73513 2.74517 2.84551 Alpha virt. eigenvalues -- 2.93616 3.09483 3.40222 4.05333 4.08189 Alpha virt. eigenvalues -- 4.10555 4.12739 4.21394 4.31551 4.32041 Alpha virt. eigenvalues -- 4.42163 4.69307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.696227 0.516348 -0.013493 -0.033347 -0.020708 0.546924 2 C 0.516348 4.995835 0.509716 -0.035332 -0.044760 -0.050167 3 C -0.013493 0.509716 4.876647 0.545937 -0.025168 -0.045752 4 C -0.033347 -0.035332 0.545937 4.856762 0.547669 -0.036956 5 C -0.020708 -0.044760 -0.025168 0.547669 4.873362 0.520684 6 C 0.546924 -0.050167 -0.045752 -0.036956 0.520684 4.974161 7 H -0.038881 0.359322 -0.043794 0.004525 0.000379 0.005676 8 H 0.003340 -0.038534 0.358346 -0.043990 0.004538 0.000885 9 H 0.000642 0.004819 -0.043600 0.357868 -0.044369 0.004818 10 H 0.003654 0.000840 0.004597 -0.043983 0.356194 -0.038869 11 H -0.040909 0.006391 0.000279 0.004691 -0.043181 0.351127 12 C -0.041344 0.005177 -0.000190 0.000014 0.000318 -0.013196 13 H -0.008124 -0.000119 0.000001 -0.000006 0.000144 0.003811 14 H 0.003205 -0.000131 0.000002 0.000000 -0.000001 0.000229 15 C 0.345144 -0.053596 0.007393 0.000478 0.006968 -0.056779 16 Cl -0.067209 -0.004357 0.000577 -0.000022 -0.000149 0.003824 7 8 9 10 11 12 1 C -0.038881 0.003340 0.000642 0.003654 -0.040909 -0.041344 2 C 0.359322 -0.038534 0.004819 0.000840 0.006391 0.005177 3 C -0.043794 0.358346 -0.043600 0.004597 0.000279 -0.000190 4 C 0.004525 -0.043990 0.357868 -0.043983 0.004691 0.000014 5 C 0.000379 0.004538 -0.044369 0.356194 -0.043181 0.000318 6 C 0.005676 0.000885 0.004818 -0.038869 0.351127 -0.013196 7 H 0.562076 -0.005225 -0.000168 0.000016 -0.000157 0.000179 8 H -0.005225 0.594799 -0.005586 -0.000188 0.000017 0.000001 9 H -0.000168 -0.005586 0.608691 -0.005629 -0.000175 0.000000 10 H 0.000016 -0.000188 -0.005629 0.601964 -0.005659 -0.000001 11 H -0.000157 0.000017 -0.000175 -0.005659 0.589219 0.006529 12 C 0.000179 0.000001 0.000000 -0.000001 0.006529 5.128226 13 H -0.000014 0.000000 0.000000 0.000002 0.002134 0.362124 14 H -0.000007 0.000000 0.000000 0.000000 -0.000098 0.362856 15 C -0.012095 -0.000174 0.000007 -0.000209 -0.009482 0.621659 16 Cl 0.008431 0.000005 0.000000 0.000003 -0.000049 -0.087453 13 14 15 16 1 C -0.008124 0.003205 0.345144 -0.067209 2 C -0.000119 -0.000131 -0.053596 -0.004357 3 C 0.000001 0.000002 0.007393 0.000577 4 C -0.000006 0.000000 0.000478 -0.000022 5 C 0.000144 -0.000001 0.006968 -0.000149 6 C 0.003811 0.000229 -0.056779 0.003824 7 H -0.000014 -0.000007 -0.012095 0.008431 8 H 0.000000 0.000000 -0.000174 0.000005 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000002 0.000000 -0.000209 0.000003 11 H 0.002134 -0.000098 -0.009482 -0.000049 12 C 0.362124 0.362856 0.621659 -0.087453 13 H 0.537640 -0.032309 -0.030749 0.004498 14 H -0.032309 0.505358 -0.017285 -0.001430 15 C -0.030749 -0.017285 5.019464 0.253025 16 Cl 0.004498 -0.001430 0.253025 16.911921 Mulliken atomic charges: 1 1 C 0.148531 2 C -0.171451 3 C -0.131498 4 C -0.124308 5 C -0.131919 6 C -0.170419 7 H 0.159735 8 H 0.131766 9 H 0.122682 10 H 0.127270 11 H 0.139322 12 C -0.344898 13 H 0.160968 14 H 0.179609 15 C -0.073771 16 Cl -0.021617 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148531 2 C -0.011716 3 C 0.000267 4 C -0.001626 5 C -0.004649 6 C -0.031097 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.004322 13 H 0.000000 14 H 0.000000 15 C -0.073771 16 Cl -0.021617 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.008386 2 C -0.048011 3 C -0.002337 4 C -0.026782 5 C -0.013690 6 C -0.052662 7 H 0.055509 8 H 0.011644 9 H 0.007950 10 H 0.008073 11 H 0.034672 12 C -0.258261 13 H 0.051522 14 H 0.069236 15 C 0.514399 16 Cl -0.342875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008386 2 C 0.007498 3 C 0.009306 4 C -0.018832 5 C -0.005618 6 C -0.017990 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.137503 13 H 0.000000 14 H 0.000000 15 C 0.514399 16 Cl -0.342875 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1508.2835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9283 Y= 1.0449 Z= 0.4165 Tot= 1.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2008 YY= -53.0893 ZZ= -62.2008 XY= 2.5250 XZ= 1.2546 YZ= -0.8622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9628 YY= 4.0743 ZZ= -5.0372 XY= 2.5250 XZ= 1.2546 YZ= -0.8622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5929 YYY= -0.9710 ZZZ= -2.1373 XYY= 2.7356 XXY= 3.5876 XXZ= -0.6034 XZZ= 6.3987 YZZ= -1.3702 YYZ= 2.0925 XYZ= 4.7645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1354.6277 YYYY= -451.3679 ZZZZ= -105.6714 XXXY= 8.7125 XXXZ= 6.5974 YYYX= -3.6854 YYYZ= -1.1996 ZZZX= -4.9208 ZZZY= 1.2361 XXYY= -292.3731 XXZZ= -271.5372 YYZZ= -99.1103 XXYZ= -0.7902 YYXZ= 1.8541 ZZXY= -4.9691 N-N= 4.578941057660D+02 E-N=-2.724531791006D+03 KE= 7.647655719576D+02 Exact polarizability: 127.345 7.137 102.865 4.271 -1.926 39.269 Approx polarizability: 189.563 11.834 180.149 7.958 -4.582 60.869 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050217 0.000374331 0.000247168 2 6 -0.000063691 -0.000051951 0.000023084 3 6 -0.000122548 0.000207456 -0.000081202 4 6 0.000152161 0.000039484 0.000024567 5 6 0.000021999 -0.000221522 0.000085546 6 6 -0.000181427 -0.000077132 -0.000041622 7 1 0.000067523 0.000120349 -0.000066707 8 1 0.000053923 -0.000126877 0.000032929 9 1 -0.000236488 -0.000052722 -0.000021184 10 1 -0.000049970 0.000169666 -0.000061352 11 1 0.000102064 -0.000094019 0.000042158 12 6 -0.000514203 -0.000079816 -0.000092545 13 1 0.000048297 0.000191361 0.000026287 14 1 -0.000029968 -0.000022578 0.000103650 15 6 0.001684357 -0.000867584 -0.000395488 16 17 -0.000881813 0.000491555 0.000174713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684357 RMS 0.000344127 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.242160957 A.U. after 10 cycles Convg = 0.8942D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10268919D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54338 -10.25963 -10.21295 -10.20132 -10.19914 Alpha occ. eigenvalues -- -10.19838 -10.19793 -10.19647 -10.19555 -9.45984 Alpha occ. eigenvalues -- -7.22372 -7.21421 -7.21373 -0.88349 -0.85021 Alpha occ. eigenvalues -- -0.77280 -0.75212 -0.73179 -0.62939 -0.61057 Alpha occ. eigenvalues -- -0.55951 -0.51951 -0.47744 -0.46735 -0.45012 Alpha occ. eigenvalues -- -0.43394 -0.42758 -0.39181 -0.38319 -0.35756 Alpha occ. eigenvalues -- -0.35128 -0.34838 -0.30933 -0.27788 -0.25738 Alpha occ. eigenvalues -- -0.23651 Alpha virt. eigenvalues -- -0.03968 -0.00778 0.02400 0.04613 0.09040 Alpha virt. eigenvalues -- 0.12354 0.14239 0.15737 0.16351 0.16673 Alpha virt. eigenvalues -- 0.18650 0.18973 0.26536 0.27521 0.29757 Alpha virt. eigenvalues -- 0.31373 0.33929 0.34709 0.39393 0.42801 Alpha virt. eigenvalues -- 0.44285 0.46175 0.48863 0.51491 0.52933 Alpha virt. eigenvalues -- 0.53291 0.54698 0.56951 0.57177 0.58202 Alpha virt. eigenvalues -- 0.58989 0.59920 0.61143 0.61243 0.61750 Alpha virt. eigenvalues -- 0.64894 0.66532 0.66846 0.69236 0.74880 Alpha virt. eigenvalues -- 0.77655 0.81356 0.83242 0.83668 0.83816 Alpha virt. eigenvalues -- 0.85178 0.86693 0.87392 0.89696 0.90973 Alpha virt. eigenvalues -- 0.92740 0.93981 0.94949 0.97173 0.99840 Alpha virt. eigenvalues -- 1.02072 1.06218 1.06910 1.11125 1.13249 Alpha virt. eigenvalues -- 1.15111 1.16997 1.21405 1.24729 1.27252 Alpha virt. eigenvalues -- 1.37379 1.42336 1.43223 1.43768 1.48137 Alpha virt. eigenvalues -- 1.48692 1.50694 1.53759 1.58619 1.67556 Alpha virt. eigenvalues -- 1.74853 1.78550 1.80787 1.88422 1.90305 Alpha virt. eigenvalues -- 1.92962 1.97008 1.97811 1.99950 2.04466 Alpha virt. eigenvalues -- 2.12080 2.12807 2.13870 2.18235 2.19583 Alpha virt. eigenvalues -- 2.22248 2.27432 2.29803 2.30335 2.35698 Alpha virt. eigenvalues -- 2.44151 2.53632 2.58057 2.60710 2.63451 Alpha virt. eigenvalues -- 2.67081 2.72745 2.73854 2.74798 2.84717 Alpha virt. eigenvalues -- 2.93641 3.09625 3.40546 4.05152 4.08551 Alpha virt. eigenvalues -- 4.10912 4.12669 4.21145 4.31543 4.32240 Alpha virt. eigenvalues -- 4.42195 4.69563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699465 0.515886 -0.013424 -0.033517 -0.020390 0.546756 2 C 0.515886 4.993887 0.510954 -0.035483 -0.044886 -0.049684 3 C -0.013424 0.510954 4.869762 0.545897 -0.025567 -0.045781 4 C -0.033517 -0.035483 0.545897 4.850497 0.547114 -0.036578 5 C -0.020390 -0.044886 -0.025567 0.547114 4.873227 0.521395 6 C 0.546756 -0.049684 -0.045781 -0.036578 0.521395 4.977185 7 H -0.040092 0.360247 -0.042070 0.004495 0.000387 0.005559 8 H 0.003244 -0.037603 0.360439 -0.041606 0.004402 0.000897 9 H 0.000657 0.004687 -0.041183 0.359951 -0.043556 0.004686 10 H 0.003710 0.000828 0.004600 -0.042639 0.356386 -0.040396 11 H -0.042664 0.006495 0.000232 0.004808 -0.044112 0.349670 12 C -0.041482 0.005239 -0.000193 0.000016 0.000307 -0.013668 13 H -0.008114 -0.000117 0.000000 -0.000006 0.000133 0.003907 14 H 0.003251 -0.000136 0.000002 0.000000 -0.000001 0.000244 15 C 0.345296 -0.054004 0.007371 0.000425 0.007030 -0.057494 16 Cl -0.066029 -0.004246 0.000531 -0.000021 -0.000143 0.003834 7 8 9 10 11 12 1 C -0.040092 0.003244 0.000657 0.003710 -0.042664 -0.041482 2 C 0.360247 -0.037603 0.004687 0.000828 0.006495 0.005239 3 C -0.042070 0.360439 -0.041183 0.004600 0.000232 -0.000193 4 C 0.004495 -0.041606 0.359951 -0.042639 0.004808 0.000016 5 C 0.000387 0.004402 -0.043556 0.356386 -0.044112 0.000307 6 C 0.005559 0.000897 0.004686 -0.040396 0.349670 -0.013668 7 H 0.558091 -0.005049 -0.000164 0.000016 -0.000159 0.000180 8 H -0.005049 0.573617 -0.005270 -0.000183 0.000017 0.000001 9 H -0.000164 -0.005270 0.588453 -0.005477 -0.000173 0.000000 10 H 0.000016 -0.000183 -0.005477 0.601837 -0.005809 -0.000001 11 H -0.000159 0.000017 -0.000173 -0.005809 0.604648 0.006604 12 C 0.000180 0.000001 0.000000 -0.000001 0.006604 5.138345 13 H -0.000013 0.000000 0.000000 0.000001 0.002261 0.360044 14 H -0.000007 0.000000 0.000000 0.000000 -0.000102 0.360605 15 C -0.012133 -0.000168 0.000007 -0.000209 -0.009962 0.622881 16 Cl 0.007565 0.000004 0.000000 0.000003 -0.000054 -0.089072 13 14 15 16 1 C -0.008114 0.003251 0.345296 -0.066029 2 C -0.000117 -0.000136 -0.054004 -0.004246 3 C 0.000000 0.000002 0.007371 0.000531 4 C -0.000006 0.000000 0.000425 -0.000021 5 C 0.000133 -0.000001 0.007030 -0.000143 6 C 0.003907 0.000244 -0.057494 0.003834 7 H -0.000013 -0.000007 -0.012133 0.007565 8 H 0.000000 0.000000 -0.000168 0.000004 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000209 0.000003 11 H 0.002261 -0.000102 -0.009962 -0.000054 12 C 0.360044 0.360605 0.622881 -0.089072 13 H 0.545018 -0.034408 -0.028671 0.004601 14 H -0.034408 0.523585 -0.017001 -0.001397 15 C -0.028671 -0.017001 5.013455 0.253107 16 Cl 0.004601 -0.001397 0.253107 16.913939 Mulliken atomic charges: 1 1 C 0.147448 2 C -0.172064 3 C -0.131571 4 C -0.123352 5 C -0.131726 6 C -0.170531 7 H 0.163148 8 H 0.147258 9 H 0.137384 10 H 0.127334 11 H 0.128300 12 C -0.349805 13 H 0.155363 14 H 0.165364 15 C -0.069928 16 Cl -0.022623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147448 2 C -0.008916 3 C 0.015688 4 C 0.014032 5 C -0.004392 6 C -0.042230 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.029078 13 H 0.000000 14 H 0.000000 15 C -0.069928 16 Cl -0.022623 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.042919 2 C -0.036540 3 C -0.007296 4 C -0.016138 5 C -0.022433 6 C -0.045097 7 H 0.056531 8 H 0.024641 9 H 0.020442 10 H 0.008395 11 H 0.027131 12 C -0.280453 13 H 0.046232 14 H 0.056503 15 C 0.557879 16 Cl -0.346877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042919 2 C 0.019990 3 C 0.017345 4 C 0.004304 5 C -0.014038 6 C -0.017966 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.177718 13 H 0.000000 14 H 0.000000 15 C 0.557879 16 Cl -0.346877 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1508.0385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5747 Y= 0.5165 Z= 0.4050 Tot= 1.7060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6124 YY= -53.3179 ZZ= -62.2311 XY= 2.5437 XZ= 1.0814 YZ= -1.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4414 YY= 3.7359 ZZ= -5.1773 XY= 2.5437 XZ= 1.0814 YZ= -1.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1372 YYY= -3.9042 ZZZ= -2.1872 XYY= 0.8983 XXY= 0.8909 XXZ= -0.8015 XZZ= 5.8834 YZZ= -1.8197 YYZ= 2.0912 XYZ= 4.6194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1343.1888 YYYY= -453.0380 ZZZZ= -105.8080 XXXY= 9.4204 XXXZ= 5.6154 YYYX= -3.6499 YYYZ= -2.0343 ZZZX= -5.3258 ZZZY= 0.9192 XXYY= -292.4584 XXZZ= -271.2759 YYZZ= -99.3959 XXYZ= -1.7706 YYXZ= 0.8840 ZZXY= -5.0477 N-N= 4.578941057660D+02 E-N=-2.724535256415D+03 KE= 7.647649431604D+02 Exact polarizability: 127.582 7.138 102.880 4.313 -1.858 39.284 Approx polarizability: 190.102 11.823 180.206 7.988 -4.512 60.877 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142829 0.000229082 0.000038181 2 6 0.000241112 0.000007946 0.000017263 3 6 -0.000199970 -0.000251110 0.000095916 4 6 -0.000020361 0.000060104 0.000041554 5 6 0.000246227 -0.000041812 0.000076334 6 6 -0.000187979 -0.000056782 0.000073155 7 1 -0.000133020 -0.000036599 -0.000043938 8 1 0.000104843 0.000145404 -0.000073600 9 1 0.000063767 -0.000108791 -0.000017690 10 1 -0.000136120 0.000060834 -0.000089805 11 1 0.000148342 0.000086323 -0.000054523 12 6 0.000038981 0.000525306 0.000001774 13 1 -0.000109790 -0.000004598 0.000102987 14 1 0.000057504 -0.000120981 0.000011427 15 6 0.000568363 -0.001300748 -0.000402407 16 17 -0.000539070 0.000806422 0.000223374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300748 RMS 0.000288182 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.243663385 A.U. after 10 cycles Convg = 0.8752D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10244069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54454 -10.25643 -10.21213 -10.19839 -10.19828 Alpha occ. eigenvalues -- -10.19789 -10.19757 -10.19640 -10.19420 -9.46109 Alpha occ. eigenvalues -- -7.22488 -7.21549 -7.21505 -0.88288 -0.85006 Alpha occ. eigenvalues -- -0.77207 -0.75160 -0.72954 -0.62802 -0.61007 Alpha occ. eigenvalues -- -0.55798 -0.51800 -0.47567 -0.46600 -0.44867 Alpha occ. eigenvalues -- -0.43225 -0.42723 -0.38958 -0.38249 -0.35713 Alpha occ. eigenvalues -- -0.35119 -0.34811 -0.31086 -0.27765 -0.25701 Alpha occ. eigenvalues -- -0.23450 Alpha virt. eigenvalues -- -0.03757 -0.00736 0.02523 0.04717 0.09092 Alpha virt. eigenvalues -- 0.12989 0.14327 0.15860 0.16358 0.17389 Alpha virt. eigenvalues -- 0.17938 0.19595 0.26665 0.27835 0.29796 Alpha virt. eigenvalues -- 0.31388 0.34032 0.35028 0.39378 0.42414 Alpha virt. eigenvalues -- 0.44260 0.46083 0.48833 0.51542 0.53091 Alpha virt. eigenvalues -- 0.53366 0.54718 0.57034 0.57219 0.58358 Alpha virt. eigenvalues -- 0.59053 0.59937 0.61213 0.61397 0.61781 Alpha virt. eigenvalues -- 0.65016 0.66839 0.67232 0.69259 0.74817 Alpha virt. eigenvalues -- 0.77774 0.81882 0.83152 0.83370 0.84321 Alpha virt. eigenvalues -- 0.85199 0.86679 0.87391 0.89758 0.90844 Alpha virt. eigenvalues -- 0.92981 0.94088 0.95466 0.97196 1.00039 Alpha virt. eigenvalues -- 1.02021 1.06229 1.06955 1.11185 1.13279 Alpha virt. eigenvalues -- 1.15323 1.17018 1.21616 1.24777 1.27352 Alpha virt. eigenvalues -- 1.37589 1.42359 1.43267 1.43829 1.48142 Alpha virt. eigenvalues -- 1.48743 1.50743 1.54048 1.58836 1.67904 Alpha virt. eigenvalues -- 1.75056 1.78632 1.80830 1.88455 1.90343 Alpha virt. eigenvalues -- 1.93141 1.97060 1.97988 2.00191 2.04513 Alpha virt. eigenvalues -- 2.12214 2.12872 2.13913 2.18496 2.19682 Alpha virt. eigenvalues -- 2.22529 2.27513 2.29983 2.30382 2.35867 Alpha virt. eigenvalues -- 2.44385 2.53812 2.58138 2.60816 2.63571 Alpha virt. eigenvalues -- 2.67249 2.72805 2.73895 2.74872 2.84820 Alpha virt. eigenvalues -- 2.93790 3.09732 3.40596 4.05334 4.08613 Alpha virt. eigenvalues -- 4.10945 4.12909 4.21327 4.31510 4.32266 Alpha virt. eigenvalues -- 4.42299 4.69629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.691681 0.517524 -0.013135 -0.033480 -0.020541 0.546184 2 C 0.517524 4.998835 0.510577 -0.035006 -0.044901 -0.049617 3 C -0.013135 0.510577 4.878145 0.545803 -0.025411 -0.045884 4 C -0.033480 -0.035006 0.545803 4.852258 0.547686 -0.037203 5 C -0.020541 -0.044901 -0.025411 0.547686 4.865940 0.521756 6 C 0.546184 -0.049617 -0.045884 -0.037203 0.521756 4.971271 7 H -0.039948 0.357896 -0.045385 0.004657 0.000328 0.005837 8 H 0.003440 -0.040493 0.357645 -0.043425 0.004593 0.000866 9 H 0.000654 0.004734 -0.043647 0.359372 -0.042092 0.004725 10 H 0.003512 0.000863 0.004451 -0.041922 0.358486 -0.037383 11 H -0.041947 0.006212 0.000306 0.004620 -0.041135 0.352817 12 C -0.039142 0.005127 -0.000186 0.000014 0.000318 -0.013034 13 H -0.008149 -0.000116 0.000001 -0.000006 0.000147 0.003813 14 H 0.003190 -0.000132 0.000002 0.000000 -0.000001 0.000236 15 C 0.347097 -0.054399 0.007400 0.000449 0.006987 -0.057304 16 Cl -0.065973 -0.005072 0.000495 -0.000017 -0.000155 0.003938 7 8 9 10 11 12 1 C -0.039948 0.003440 0.000654 0.003512 -0.041947 -0.039142 2 C 0.357896 -0.040493 0.004734 0.000863 0.006212 0.005127 3 C -0.045385 0.357645 -0.043647 0.004451 0.000306 -0.000186 4 C 0.004657 -0.043425 0.359372 -0.041922 0.004620 0.000014 5 C 0.000328 0.004593 -0.042092 0.358486 -0.041135 0.000318 6 C 0.005837 0.000866 0.004725 -0.037383 0.352817 -0.013034 7 H 0.579558 -0.005437 -0.000168 0.000016 -0.000158 0.000165 8 H -0.005437 0.602536 -0.005548 -0.000185 0.000017 0.000001 9 H -0.000168 -0.005548 0.594626 -0.005346 -0.000171 0.000000 10 H 0.000016 -0.000185 -0.005346 0.579613 -0.005406 -0.000001 11 H -0.000158 0.000017 -0.000171 -0.005406 0.579900 0.006287 12 C 0.000165 0.000001 0.000000 -0.000001 0.006287 5.122213 13 H -0.000014 0.000000 0.000000 0.000001 0.002030 0.363942 14 H -0.000006 0.000000 0.000000 0.000000 -0.000092 0.362744 15 C -0.012783 -0.000176 0.000007 -0.000204 -0.009416 0.623914 16 Cl 0.008585 0.000004 0.000000 0.000003 -0.000040 -0.087746 13 14 15 16 1 C -0.008149 0.003190 0.347097 -0.065973 2 C -0.000116 -0.000132 -0.054399 -0.005072 3 C 0.000001 0.000002 0.007400 0.000495 4 C -0.000006 0.000000 0.000449 -0.000017 5 C 0.000147 -0.000001 0.006987 -0.000155 6 C 0.003813 0.000236 -0.057304 0.003938 7 H -0.000014 -0.000006 -0.012783 0.008585 8 H 0.000000 0.000000 -0.000176 0.000004 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000204 0.000003 11 H 0.002030 -0.000092 -0.009416 -0.000040 12 C 0.363942 0.362744 0.623914 -0.087746 13 H 0.523828 -0.031847 -0.029558 0.004513 14 H -0.031847 0.513442 -0.019005 -0.001658 15 C -0.029558 -0.019005 5.023780 0.245054 16 Cl 0.004513 -0.001658 0.245054 16.940703 Mulliken atomic charges: 1 1 C 0.149032 2 C -0.172031 3 C -0.131178 4 C -0.123800 5 C -0.132006 6 C -0.171018 7 H 0.146857 8 H 0.126162 9 H 0.132853 10 H 0.143503 11 H 0.146175 12 C -0.344616 13 H 0.171416 14 H 0.173128 15 C -0.071843 16 Cl -0.042634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.149032 2 C -0.025174 3 C -0.005016 4 C 0.009053 5 C 0.011497 6 C -0.024844 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000072 13 H 0.000000 14 H 0.000000 15 C -0.071843 16 Cl -0.042634 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.027468 2 C -0.042803 3 C -0.008434 4 C -0.021192 5 C -0.014521 6 C -0.047584 7 H 0.046071 8 H 0.007104 9 H 0.016607 10 H 0.021596 11 H 0.038890 12 C -0.261778 13 H 0.059508 14 H 0.064661 15 C 0.534533 16 Cl -0.365192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027468 2 C 0.003267 3 C -0.001330 4 C -0.004585 5 C 0.007075 6 C -0.008694 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.137608 13 H 0.000000 14 H 0.000000 15 C 0.534533 16 Cl -0.365192 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1507.8976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5055 Y= 1.5040 Z= 0.3867 Tot= 2.1629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7723 YY= -53.0011 ZZ= -62.1984 XY= 2.3647 XZ= 1.4472 YZ= -0.8570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2183 YY= 3.9895 ZZ= -5.2078 XY= 2.3647 XZ= 1.4472 YZ= -0.8570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8367 YYY= 1.5384 ZZZ= -2.2035 XYY= 1.8081 XXY= 5.4923 XXZ= -0.7921 XZZ= 5.9691 YZZ= -0.9795 YYZ= 1.9932 XYZ= 4.8323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.9049 YYYY= -450.0522 ZZZZ= -105.6646 XXXY= 7.2346 XXXZ= 8.3615 YYYX= -4.7833 YYYZ= -0.8612 ZZZX= -4.5001 ZZZY= 1.2596 XXYY= -291.8732 XXZZ= -271.2390 YYZZ= -98.9485 XXYZ= -1.5492 YYXZ= 2.6605 ZZXY= -5.0906 N-N= 4.578941057660D+02 E-N=-2.724588691311D+03 KE= 7.647668399384D+02 Exact polarizability: 127.414 7.269 102.715 4.274 -1.958 39.242 Approx polarizability: 189.782 12.085 179.702 8.036 -4.695 60.817 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040892 -0.000214131 -0.000002576 2 6 -0.000211084 0.000027562 -0.000033617 3 6 0.000144280 0.000263107 -0.000124921 4 6 0.000025007 -0.000098586 -0.000012548 5 6 -0.000205410 0.000078922 -0.000062046 6 6 0.000130428 0.000061025 -0.000097364 7 1 0.000125418 0.000020051 0.000036596 8 1 -0.000103985 -0.000164987 0.000087969 9 1 -0.000057590 0.000125622 0.000012235 10 1 0.000138010 -0.000043843 0.000088730 11 1 -0.000126143 -0.000080951 0.000053892 12 6 -0.000125555 -0.000593013 -0.000043023 13 1 0.000118690 0.000058855 -0.000083255 14 1 -0.000014297 0.000161480 -0.000002841 15 6 -0.000441961 0.001273876 0.000421766 16 17 0.000563303 -0.000874989 -0.000238998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273876 RMS 0.000288147 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.242504364 A.U. after 10 cycles Convg = 0.5260D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10260464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54361 -10.25853 -10.21268 -10.19957 -10.19822 Alpha occ. eigenvalues -- -10.19772 -10.19738 -10.19706 -10.19699 -9.46010 Alpha occ. eigenvalues -- -7.22395 -7.21448 -7.21401 -0.88322 -0.85011 Alpha occ. eigenvalues -- -0.77254 -0.75195 -0.73107 -0.62893 -0.61041 Alpha occ. eigenvalues -- -0.55901 -0.51898 -0.47677 -0.46705 -0.44958 Alpha occ. eigenvalues -- -0.43333 -0.42750 -0.39115 -0.38291 -0.35745 Alpha occ. eigenvalues -- -0.35130 -0.34825 -0.30968 -0.27780 -0.25731 Alpha occ. eigenvalues -- -0.23583 Alpha virt. eigenvalues -- -0.03896 -0.00766 0.02441 0.04658 0.09107 Alpha virt. eigenvalues -- 0.12579 0.14254 0.15789 0.16320 0.16949 Alpha virt. eigenvalues -- 0.18209 0.19288 0.26587 0.27612 0.29775 Alpha virt. eigenvalues -- 0.31372 0.33943 0.34841 0.39449 0.42692 Alpha virt. eigenvalues -- 0.44324 0.46102 0.48852 0.51475 0.52988 Alpha virt. eigenvalues -- 0.53348 0.54661 0.56976 0.57171 0.58249 Alpha virt. eigenvalues -- 0.59023 0.59935 0.61164 0.61301 0.61732 Alpha virt. eigenvalues -- 0.64937 0.66691 0.66927 0.69224 0.74834 Alpha virt. eigenvalues -- 0.77710 0.81647 0.83228 0.83430 0.84010 Alpha virt. eigenvalues -- 0.85196 0.86688 0.87412 0.89753 0.90870 Alpha virt. eigenvalues -- 0.92865 0.94002 0.95111 0.97183 0.99929 Alpha virt. eigenvalues -- 1.02030 1.06200 1.06930 1.11133 1.13258 Alpha virt. eigenvalues -- 1.15188 1.16990 1.21503 1.24732 1.27288 Alpha virt. eigenvalues -- 1.37454 1.42341 1.43219 1.43769 1.48131 Alpha virt. eigenvalues -- 1.48722 1.50707 1.53856 1.58705 1.67675 Alpha virt. eigenvalues -- 1.74922 1.78575 1.80794 1.88430 1.90313 Alpha virt. eigenvalues -- 1.93010 1.97022 1.97866 2.00038 2.04478 Alpha virt. eigenvalues -- 2.12132 2.12815 2.13882 2.18313 2.19613 Alpha virt. eigenvalues -- 2.22347 2.27452 2.29867 2.30347 2.35740 Alpha virt. eigenvalues -- 2.44234 2.53699 2.58094 2.60735 2.63486 Alpha virt. eigenvalues -- 2.67135 2.72761 2.73862 2.74824 2.84744 Alpha virt. eigenvalues -- 2.93691 3.09658 3.40559 4.05214 4.08577 Alpha virt. eigenvalues -- 4.10914 4.12747 4.21207 4.31538 4.32247 Alpha virt. eigenvalues -- 4.42230 4.69582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.697486 0.515946 -0.013108 -0.033454 -0.020623 0.546669 2 C 0.515946 4.998275 0.510339 -0.035183 -0.044837 -0.049637 3 C -0.013108 0.510339 4.874858 0.545856 -0.025521 -0.045826 4 C -0.033454 -0.035183 0.545856 4.851092 0.547503 -0.036969 5 C -0.020623 -0.044837 -0.025521 0.547503 4.868413 0.521949 6 C 0.546669 -0.049637 -0.045826 -0.036969 0.521949 4.972650 7 H -0.040384 0.358812 -0.044092 0.004607 0.000346 0.005739 8 H 0.003362 -0.039439 0.358881 -0.042627 0.004522 0.000873 9 H 0.000652 0.004710 -0.042612 0.359714 -0.042529 0.004702 10 H 0.003580 0.000854 0.004492 -0.042041 0.357850 -0.038422 11 H -0.041996 0.006297 0.000281 0.004668 -0.042131 0.351827 12 C -0.040523 0.005189 -0.000190 0.000015 0.000298 -0.013421 13 H -0.008170 -0.000117 0.000001 -0.000006 0.000135 0.003963 14 H 0.003223 -0.000137 0.000002 0.000000 -0.000001 0.000252 15 C 0.345732 -0.054143 0.007420 0.000434 0.006980 -0.057360 16 Cl -0.066403 -0.004516 0.000544 -0.000019 -0.000148 0.003842 7 8 9 10 11 12 1 C -0.040384 0.003362 0.000652 0.003580 -0.041996 -0.040523 2 C 0.358812 -0.039439 0.004710 0.000854 0.006297 0.005189 3 C -0.044092 0.358881 -0.042612 0.004492 0.000281 -0.000190 4 C 0.004607 -0.042627 0.359714 -0.042041 0.004668 0.000015 5 C 0.000346 0.004522 -0.042529 0.357850 -0.042131 0.000298 6 C 0.005739 0.000873 0.004702 -0.038422 0.351827 -0.013421 7 H 0.572323 -0.005297 -0.000166 0.000016 -0.000159 0.000175 8 H -0.005297 0.590993 -0.005427 -0.000184 0.000017 0.000001 9 H -0.000166 -0.005427 0.590927 -0.005374 -0.000171 0.000000 10 H 0.000016 -0.000184 -0.005374 0.586585 -0.005527 -0.000001 11 H -0.000159 0.000017 -0.000171 -0.005527 0.587521 0.006253 12 C 0.000175 0.000001 0.000000 -0.000001 0.006253 5.133457 13 H -0.000014 0.000000 0.000000 0.000001 0.002143 0.361357 14 H -0.000007 0.000000 0.000000 0.000000 -0.000091 0.361235 15 C -0.012470 -0.000172 0.000007 -0.000206 -0.009596 0.623009 16 Cl 0.008289 0.000004 0.000000 0.000003 -0.000046 -0.088567 13 14 15 16 1 C -0.008170 0.003223 0.345732 -0.066403 2 C -0.000117 -0.000137 -0.054143 -0.004516 3 C 0.000001 0.000002 0.007420 0.000544 4 C -0.000006 0.000000 0.000434 -0.000019 5 C 0.000135 -0.000001 0.006980 -0.000148 6 C 0.003963 0.000252 -0.057360 0.003842 7 H -0.000014 -0.000007 -0.012470 0.008289 8 H 0.000000 0.000000 -0.000172 0.000004 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000206 0.000003 11 H 0.002143 -0.000091 -0.009596 -0.000046 12 C 0.361357 0.361235 0.623009 -0.088567 13 H 0.539270 -0.033588 -0.029157 0.004581 14 H -0.033588 0.519514 -0.017410 -0.001471 15 C -0.029157 -0.017410 5.016689 0.250729 16 Cl 0.004581 -0.001471 0.250729 16.921550 Mulliken atomic charges: 1 1 C 0.148013 2 C -0.172413 3 C -0.131325 4 C -0.123590 5 C -0.132206 6 C -0.170832 7 H 0.152282 8 H 0.134493 9 H 0.135566 10 H 0.138373 11 H 0.140709 12 C -0.348288 13 H 0.159600 14 H 0.168478 15 C -0.070486 16 Cl -0.028372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148013 2 C -0.020131 3 C 0.003168 4 C 0.011976 5 C 0.006167 6 C -0.030123 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.020210 13 H 0.000000 14 H 0.000000 15 C -0.070486 16 Cl -0.028372 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.037431 2 C -0.039275 3 C -0.009005 4 C -0.018074 5 C -0.018399 6 C -0.045549 7 H 0.049640 8 H 0.014033 9 H 0.018851 10 H 0.017395 11 H 0.035066 12 C -0.274605 13 H 0.050087 14 H 0.059661 15 C 0.550026 16 Cl -0.352421 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037431 2 C 0.010365 3 C 0.005028 4 C 0.000777 5 C -0.001004 6 C -0.010483 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.164858 13 H 0.000000 14 H 0.000000 15 C 0.550026 16 Cl -0.352421 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1507.9614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5609 Y= 1.0196 Z= 0.2073 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6054 YY= -53.2243 ZZ= -62.2278 XY= 2.2628 XZ= 1.2848 YZ= -0.9669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4138 YY= 3.7949 ZZ= -5.2087 XY= 2.2628 XZ= 1.2848 YZ= -0.9669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1530 YYY= -1.1385 ZZZ= -2.5149 XYY= 1.2176 XXY= 3.1811 XXZ= -1.6181 XZZ= 5.8765 YZZ= -1.3965 YYZ= 1.6335 XYZ= 4.6792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1343.1453 YYYY= -452.1567 ZZZZ= -105.7805 XXXY= 6.9360 XXXZ= 7.3285 YYYX= -5.2340 YYYZ= -1.7256 ZZZX= -4.9342 ZZZY= 0.9955 XXYY= -292.2146 XXZZ= -271.1467 YYZZ= -99.3211 XXYZ= -1.7332 YYXZ= 1.7717 ZZXY= -5.4413 N-N= 4.578941057660D+02 E-N=-2.724554301810D+03 KE= 7.647655937757D+02 Exact polarizability: 127.520 7.224 102.844 4.288 -1.887 39.266 Approx polarizability: 190.006 11.933 180.038 7.994 -4.565 60.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100402 0.000080456 -0.000060084 2 6 -0.000025156 0.000070629 0.000173479 3 6 0.000014048 0.000096854 0.000176231 4 6 -0.000002639 0.000008865 0.000198302 5 6 -0.000057272 0.000115152 0.000159834 6 6 0.000007662 0.000114427 0.000172276 7 1 0.000039223 -0.000057882 -0.000197021 8 1 -0.000008795 -0.000077769 -0.000186023 9 1 0.000019456 -0.000012491 -0.000208273 10 1 0.000059623 -0.000085574 -0.000184057 11 1 -0.000020232 -0.000091770 -0.000179061 12 6 0.000008387 -0.000045604 0.000496808 13 1 -0.000042268 0.000115177 -0.000219339 14 1 0.000013883 0.000067764 -0.000266690 15 6 0.000280127 -0.000536408 -0.000126894 16 17 -0.000185645 0.000238174 0.000250511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536408 RMS 0.000168271 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 457.8941057660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 457.8941057660 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) = -769.243093101 A.U. after 10 cycles Convg = 0.5211D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10255858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 89.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54429 -10.25752 -10.21238 -10.20001 -10.19824 Alpha occ. eigenvalues -- -10.19769 -10.19677 -10.19618 -10.19559 -9.46082 Alpha occ. eigenvalues -- -7.22463 -7.21521 -7.21475 -0.88312 -0.85013 Alpha occ. eigenvalues -- -0.77230 -0.75174 -0.73025 -0.62846 -0.61019 Alpha occ. eigenvalues -- -0.55845 -0.51846 -0.47630 -0.46628 -0.44914 Alpha occ. eigenvalues -- -0.43288 -0.42732 -0.39027 -0.38275 -0.35727 Alpha occ. eigenvalues -- -0.35113 -0.34829 -0.31050 -0.27773 -0.25709 Alpha occ. eigenvalues -- -0.23517 Alpha virt. eigenvalues -- -0.03827 -0.00744 0.02486 0.04672 0.09101 Alpha virt. eigenvalues -- 0.12776 0.14300 0.15800 0.16378 0.17104 Alpha virt. eigenvalues -- 0.18424 0.19207 0.26626 0.27751 0.29775 Alpha virt. eigenvalues -- 0.31387 0.34013 0.34895 0.39314 0.42518 Alpha virt. eigenvalues -- 0.44237 0.46152 0.48846 0.51557 0.53037 Alpha virt. eigenvalues -- 0.53306 0.54759 0.57020 0.57231 0.58309 Alpha virt. eigenvalues -- 0.59050 0.59906 0.61102 0.61414 0.61793 Alpha virt. eigenvalues -- 0.64976 0.66740 0.67091 0.69269 0.74860 Alpha virt. eigenvalues -- 0.77722 0.81625 0.83246 0.83545 0.84122 Alpha virt. eigenvalues -- 0.85172 0.86682 0.87366 0.89696 0.90934 Alpha virt. eigenvalues -- 0.92890 0.94042 0.95301 0.97188 0.99947 Alpha virt. eigenvalues -- 1.02058 1.06250 1.06934 1.11181 1.13281 Alpha virt. eigenvalues -- 1.15241 1.17022 1.21518 1.24774 1.27317 Alpha virt. eigenvalues -- 1.37514 1.42357 1.43272 1.43827 1.48151 Alpha virt. eigenvalues -- 1.48713 1.50728 1.53952 1.58752 1.67785 Alpha virt. eigenvalues -- 1.74989 1.78609 1.80825 1.88448 1.90339 Alpha virt. eigenvalues -- 1.93094 1.97048 1.97933 2.00103 2.04501 Alpha virt. eigenvalues -- 2.12164 2.12866 2.13903 2.18420 2.19653 Alpha virt. eigenvalues -- 2.22430 2.27494 2.29920 2.30371 2.35826 Alpha virt. eigenvalues -- 2.44303 2.53748 2.58102 2.60791 2.63538 Alpha virt. eigenvalues -- 2.67196 2.72790 2.73888 2.74848 2.84794 Alpha virt. eigenvalues -- 2.93740 3.09699 3.40584 4.05275 4.08597 Alpha virt. eigenvalues -- 4.10938 4.12832 4.21265 4.31516 4.32260 Alpha virt. eigenvalues -- 4.42265 4.69611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693597 0.517550 -0.013458 -0.033544 -0.020323 0.546334 2 C 0.517550 4.994282 0.511200 -0.035315 -0.044945 -0.049673 3 C -0.013458 0.511200 4.872848 0.545883 -0.025459 -0.045826 4 C -0.033544 -0.035315 0.545883 4.851557 0.547386 -0.036818 5 C -0.020323 -0.044945 -0.025459 0.547386 4.870616 0.521190 6 C 0.546334 -0.049673 -0.045826 -0.036818 0.521190 4.975646 7 H -0.039688 0.359450 -0.043315 0.004542 0.000371 0.005652 8 H 0.003319 -0.038615 0.359410 -0.042390 0.004471 0.000891 9 H 0.000658 0.004711 -0.042208 0.359618 -0.043131 0.004709 10 H 0.003640 0.000837 0.004558 -0.042529 0.357134 -0.039320 11 H -0.042629 0.006405 0.000259 0.004758 -0.043074 0.350806 12 C -0.040071 0.005175 -0.000188 0.000015 0.000326 -0.013276 13 H -0.008092 -0.000116 0.000000 -0.000006 0.000145 0.003758 14 H 0.003217 -0.000131 0.000002 0.000000 -0.000001 0.000227 15 C 0.346622 -0.054268 0.007348 0.000441 0.007036 -0.057433 16 Cl -0.065589 -0.004795 0.000482 -0.000019 -0.000150 0.003929 7 8 9 10 11 12 1 C -0.039688 0.003319 0.000658 0.003640 -0.042629 -0.040071 2 C 0.359450 -0.038615 0.004711 0.000837 0.006405 0.005175 3 C -0.043315 0.359410 -0.042208 0.004558 0.000259 -0.000188 4 C 0.004542 -0.042390 0.359618 -0.042529 0.004758 0.000015 5 C 0.000371 0.004471 -0.043131 0.357134 -0.043074 0.000326 6 C 0.005652 0.000891 0.004709 -0.039320 0.350806 -0.013276 7 H 0.565102 -0.005181 -0.000165 0.000016 -0.000159 0.000170 8 H -0.005181 0.584755 -0.005387 -0.000184 0.000017 0.000001 9 H -0.000165 -0.005387 0.592142 -0.005447 -0.000173 0.000000 10 H 0.000016 -0.000184 -0.005447 0.594652 -0.005682 -0.000002 11 H -0.000159 0.000017 -0.000173 -0.005682 0.596756 0.006638 12 C 0.000170 0.000001 0.000000 -0.000002 0.006638 5.126754 13 H -0.000013 0.000000 0.000000 0.000001 0.002142 0.362776 14 H -0.000006 0.000000 0.000000 0.000000 -0.000103 0.362148 15 C -0.012427 -0.000172 0.000007 -0.000207 -0.009769 0.623995 16 Cl 0.007850 0.000005 0.000000 0.000003 -0.000048 -0.088262 13 14 15 16 1 C -0.008092 0.003217 0.346622 -0.065589 2 C -0.000116 -0.000131 -0.054268 -0.004795 3 C 0.000000 0.000002 0.007348 0.000482 4 C -0.000006 0.000000 0.000441 -0.000019 5 C 0.000145 -0.000001 0.007036 -0.000150 6 C 0.003758 0.000227 -0.057433 0.003929 7 H -0.000013 -0.000006 -0.012427 0.007850 8 H 0.000000 0.000000 -0.000172 0.000005 9 H 0.000000 0.000000 0.000007 0.000000 10 H 0.000001 0.000000 -0.000207 0.000003 11 H 0.002142 -0.000103 -0.009769 -0.000048 12 C 0.362776 0.362148 0.623995 -0.088262 13 H 0.529367 -0.032639 -0.029103 0.004532 14 H -0.032639 0.517449 -0.018614 -0.001584 15 C -0.029103 -0.018614 5.020326 0.247491 16 Cl 0.004532 -0.001584 0.247491 16.933081 Mulliken atomic charges: 1 1 C 0.148458 2 C -0.171751 3 C -0.131536 4 C -0.123579 5 C -0.131592 6 C -0.170796 7 H 0.157801 8 H 0.139061 9 H 0.134668 10 H 0.132530 11 H 0.133854 12 C -0.346201 13 H 0.167247 14 H 0.170035 15 C -0.071273 16 Cl -0.036928 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148458 2 C -0.013950 3 C 0.007525 4 C 0.011089 5 C 0.000938 6 C -0.036942 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008918 13 H 0.000000 14 H 0.000000 15 C -0.071273 16 Cl -0.036928 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032983 2 C -0.040091 3 C -0.006823 4 C -0.019232 5 C -0.018640 6 C -0.047144 7 H 0.053003 8 H 0.017809 9 H 0.018191 10 H 0.012643 11 H 0.030994 12 C -0.267643 13 H 0.055683 14 H 0.061502 15 C 0.542379 16 Cl -0.359647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032983 2 C 0.012911 3 C 0.010986 4 C -0.001041 5 C -0.005996 6 C -0.016151 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.150459 13 H 0.000000 14 H 0.000000 15 C 0.542379 16 Cl -0.359647 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1507.9699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5196 Y= 1.0013 Z= 0.5845 Tot= 1.9114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7787 YY= -53.0889 ZZ= -62.2014 XY= 2.6468 XZ= 1.2440 YZ= -0.8923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2443 YY= 3.9341 ZZ= -5.1784 XY= 2.6468 XZ= 1.2440 YZ= -0.8923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8261 YYY= -1.2251 ZZZ= -1.8749 XYY= 1.4843 XXY= 3.2025 XXZ= 0.0254 XZZ= 5.9755 YZZ= -1.4020 YYZ= 2.4525 XYZ= 4.7746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.9296 YYYY= -450.8667 ZZZZ= -105.6914 XXXY= 9.7272 XXXZ= 6.6508 YYYX= -3.1843 YYYZ= -1.1747 ZZZX= -4.8905 ZZZY= 1.1828 XXYY= -292.0881 XXZZ= -271.3668 YYZZ= -99.0163 XXYZ= -1.5901 YYXZ= 1.7733 ZZXY= -4.6953 N-N= 4.578941057660D+02 E-N=-2.724570275331D+03 KE= 7.647661930035D+02 Exact polarizability: 127.467 7.186 102.745 4.299 -1.928 39.259 Approx polarizability: 189.862 11.985 179.856 8.032 -4.640 60.837 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015574 -0.000064488 0.000098717 2 6 0.000047990 -0.000030485 -0.000182103 3 6 -0.000061805 -0.000086604 -0.000195165 4 6 0.000011985 -0.000039691 -0.000171220 5 6 0.000094675 -0.000082556 -0.000153833 6 6 -0.000061631 -0.000117567 -0.000206682 7 1 -0.000052658 0.000057641 0.000189140 8 1 0.000017652 0.000089384 0.000198790 9 1 -0.000012645 0.000032098 0.000202530 10 1 -0.000050537 0.000086108 0.000183189 11 1 0.000039746 0.000076844 0.000179828 12 6 -0.000108034 -0.000049957 -0.000515502 13 1 0.000055673 -0.000081367 0.000235998 14 1 0.000024907 -0.000034656 0.000272183 15 6 -0.000138047 0.000529974 0.000140487 16 17 0.000208304 -0.000284680 -0.000276357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529974 RMS 0.000170031 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= 6.0041196726D-03 Isotropic polarizability= 89.86 Bohr**3. 1 2 3 1 0.127514D+03 2 0.720738D+01 0.102795D+03 3 0.429421D+01 -0.190780D+01 0.392624D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.7276432089D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 44 D= 6.6155930677D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1956682142D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.113387D+03 K= 2 block: 1 2 1 0.443059D+02 2 -0.346807D+02 0.436238D+02 K= 3 block: 1 2 3 1 0.140147D+02 2 0.101824D+02 0.263667D+02 3 -0.299133D+01 0.109604D+02 0.186430D+01 Full mass-weighted force constant matrix: Low frequencies --- -10.9913 -6.4746 -0.0049 -0.0042 -0.0027 6.0333 Low frequencies --- 55.2712 135.2709 201.5860 Diagonal vibrational polarizability: 4.7137585 2.8576486 8.8393696 Diagonal vibrational hyperpolarizability: -71.0177415 75.0740123 318.8272413 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 -- 55.2516 135.2708 201.5849 Red. masses -- 4.5386 4.8086 5.0113 Frc consts -- 0.0082 0.0518 0.1200 IR Inten -- 0.4078 0.5167 0.6745 Raman Activ -- 6.1785 5.0468 0.5877 Depolar (P) -- 0.7284 0.7469 0.7498 Depolar (U) -- 0.8428 0.8551 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.01 0.09 0.22 0.02 0.15 -0.18 2 6 -0.02 0.03 0.21 0.05 0.06 0.17 0.15 0.11 -0.14 3 6 -0.02 0.04 0.17 0.08 -0.05 -0.07 0.18 -0.02 0.03 4 6 0.01 0.01 -0.04 0.06 -0.11 -0.23 0.07 -0.09 0.13 5 6 0.04 -0.04 -0.20 0.01 -0.05 -0.06 -0.06 -0.06 0.00 6 6 0.04 -0.05 -0.15 -0.02 0.06 0.18 -0.07 0.07 -0.15 7 1 -0.04 0.06 0.36 0.07 0.10 0.24 0.24 0.18 -0.18 8 1 -0.05 0.08 0.30 0.12 -0.08 -0.15 0.29 -0.04 0.11 9 1 0.01 0.01 -0.07 0.08 -0.21 -0.46 0.08 -0.16 0.28 10 1 0.06 -0.08 -0.36 -0.01 -0.10 -0.13 -0.17 -0.13 0.05 11 1 0.08 -0.09 -0.26 -0.05 0.09 0.26 -0.17 0.11 -0.17 12 6 -0.02 -0.08 0.27 0.16 0.06 -0.12 0.11 -0.03 0.19 13 1 -0.04 -0.15 0.40 0.27 0.13 -0.09 0.15 0.02 0.16 14 1 -0.02 -0.05 0.28 0.17 -0.01 -0.31 0.13 -0.17 0.39 15 6 0.00 -0.02 0.09 0.02 0.06 0.08 0.01 0.10 -0.05 16 17 -0.01 0.05 -0.16 -0.15 -0.04 -0.04 -0.16 -0.07 0.04 4 5 6 A A A Frequencies -- 305.8120 370.2614 417.0902 Red. masses -- 5.1033 3.4270 3.0199 Frc consts -- 0.2812 0.2768 0.3095 IR Inten -- 1.2143 0.4986 0.1667 Raman Activ -- 4.9277 3.7654 0.4740 Depolar (P) -- 0.5102 0.6693 0.7263 Depolar (U) -- 0.6757 0.8019 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.04 0.00 0.05 -0.08 0.00 0.01 0.01 2 6 0.08 -0.13 -0.04 0.05 0.10 0.11 -0.02 0.06 0.20 3 6 0.07 -0.03 -0.04 0.08 0.03 0.04 0.01 -0.06 -0.21 4 6 0.15 0.08 0.07 0.07 -0.03 -0.13 -0.01 0.00 0.01 5 6 0.20 0.05 0.01 -0.01 0.05 0.08 -0.03 0.05 0.19 6 6 0.20 -0.07 -0.05 -0.02 0.10 0.08 0.01 -0.05 -0.22 7 1 0.05 -0.17 -0.08 0.09 0.16 0.23 -0.03 0.12 0.43 8 1 -0.02 0.00 -0.09 0.10 0.04 0.08 0.03 -0.12 -0.44 9 1 0.14 0.17 0.15 0.09 -0.11 -0.30 -0.01 0.00 0.03 10 1 0.24 0.08 0.00 -0.05 0.04 0.15 -0.05 0.10 0.41 11 1 0.31 -0.14 -0.12 -0.05 0.12 0.14 0.02 -0.12 -0.46 12 6 -0.23 0.15 -0.03 -0.25 0.01 0.04 0.03 0.00 0.01 13 1 -0.40 0.02 -0.04 -0.52 -0.18 0.01 0.04 0.01 0.02 14 1 -0.26 0.39 -0.08 -0.30 0.28 0.25 0.03 -0.02 -0.03 15 6 -0.02 0.02 0.08 0.00 -0.03 -0.15 0.00 0.00 0.02 16 17 -0.19 0.01 0.00 0.05 -0.10 -0.01 0.01 0.00 0.00 7 8 9 A A A Frequencies -- 456.8114 525.1966 588.9704 Red. masses -- 4.4780 5.3676 3.8971 Frc consts -- 0.5506 0.8723 0.7965 IR Inten -- 2.0909 3.9270 3.5246 Raman Activ -- 3.2100 3.7059 4.2121 Depolar (P) -- 0.3124 0.3165 0.7403 Depolar (U) -- 0.4761 0.4809 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.20 -0.17 0.08 0.11 -0.01 0.01 0.20 2 6 0.00 0.09 -0.08 0.07 0.02 0.01 0.02 -0.03 0.08 3 6 0.01 0.01 -0.09 0.14 -0.06 -0.03 0.01 0.00 -0.11 4 6 -0.08 0.01 0.16 0.20 0.03 0.10 -0.02 0.06 0.13 5 6 -0.07 -0.05 -0.11 0.02 0.08 -0.08 0.00 -0.01 -0.11 6 6 -0.06 0.03 -0.05 -0.03 0.19 -0.04 -0.01 -0.04 0.08 7 1 0.02 0.05 -0.26 0.24 0.13 -0.12 0.00 -0.13 -0.18 8 1 0.10 -0.05 -0.23 0.10 -0.08 -0.18 -0.01 -0.07 -0.44 9 1 -0.08 0.00 0.31 0.20 -0.01 0.14 -0.01 0.03 0.10 10 1 -0.07 -0.11 -0.28 -0.13 -0.08 -0.20 0.06 -0.07 -0.43 11 1 -0.13 0.02 -0.20 0.06 0.13 -0.14 0.06 -0.14 -0.18 12 6 -0.08 0.15 0.00 -0.11 -0.27 -0.11 0.00 -0.03 0.05 13 1 -0.29 0.02 -0.06 0.05 -0.17 -0.08 -0.03 -0.20 0.43 14 1 -0.13 0.48 -0.13 -0.09 -0.41 -0.32 0.00 -0.01 0.10 15 6 0.08 0.00 0.23 -0.22 -0.23 0.08 0.00 0.10 -0.38 16 17 0.08 -0.14 -0.06 0.02 0.07 0.01 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 633.2815 669.9324 696.2142 Red. masses -- 6.1887 4.5170 1.4723 Frc consts -- 1.4623 1.1944 0.4205 IR Inten -- 2.5114 35.8752 6.0131 Raman Activ -- 5.3127 15.0352 3.7126 Depolar (P) -- 0.6878 0.0853 0.6728 Depolar (U) -- 0.8151 0.1571 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.02 0.17 0.02 0.00 0.02 0.03 0.06 2 6 0.26 -0.19 0.04 0.06 0.16 0.01 0.01 0.02 -0.08 3 6 0.21 0.24 -0.02 0.06 0.17 -0.09 0.00 0.05 0.08 4 6 0.02 0.13 -0.07 -0.17 -0.01 0.04 -0.03 -0.03 -0.07 5 6 -0.28 0.21 -0.05 -0.02 -0.10 -0.02 -0.01 0.00 0.09 6 6 -0.20 -0.21 0.01 0.01 -0.11 0.07 0.01 -0.02 -0.06 7 1 0.15 -0.26 0.10 -0.07 0.06 0.05 0.00 -0.02 -0.21 8 1 0.01 0.33 0.04 0.24 0.10 -0.10 0.05 0.02 0.05 9 1 0.08 -0.25 0.06 -0.16 -0.10 0.09 -0.01 -0.08 -0.22 10 1 -0.19 0.31 0.03 0.13 0.00 -0.09 0.00 0.00 0.03 11 1 -0.02 -0.26 0.09 -0.14 -0.07 0.03 0.00 -0.06 -0.21 12 6 0.01 0.02 0.01 -0.04 -0.17 -0.06 0.00 -0.03 -0.01 13 1 0.10 0.09 0.00 -0.35 -0.25 -0.49 -0.03 -0.29 0.59 14 1 0.03 -0.07 -0.09 -0.08 0.06 0.30 -0.03 0.22 -0.57 15 6 -0.05 0.03 0.08 0.17 -0.23 0.01 0.02 -0.03 -0.01 16 17 0.01 -0.02 -0.01 -0.07 0.10 0.02 -0.01 0.01 0.02 13 14 15 A A A Frequencies -- 716.3365 788.5838 819.3419 Red. masses -- 1.3019 1.8121 3.1112 Frc consts -- 0.3936 0.6639 1.2306 IR Inten -- 26.0594 28.9744 19.8583 Raman Activ -- 4.3820 1.1615 4.8909 Depolar (P) -- 0.7359 0.2376 0.7480 Depolar (U) -- 0.8479 0.3839 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.02 0.05 0.20 -0.01 -0.01 -0.01 2 6 0.00 -0.02 -0.03 0.00 -0.02 -0.07 -0.03 -0.11 0.03 3 6 -0.01 0.02 0.09 0.00 0.00 0.00 -0.06 -0.15 0.03 4 6 0.01 -0.01 -0.03 0.01 -0.03 -0.11 0.11 0.02 0.01 5 6 0.00 0.03 0.09 0.01 0.00 0.00 -0.12 0.13 -0.04 6 6 0.00 -0.01 -0.04 0.01 -0.02 -0.08 -0.08 0.10 -0.03 7 1 0.03 -0.10 -0.37 0.00 0.01 0.03 0.01 -0.09 0.02 8 1 0.00 -0.06 -0.22 -0.03 0.12 0.48 -0.24 -0.09 -0.01 9 1 0.04 -0.10 -0.43 -0.04 0.14 0.50 0.11 0.00 0.00 10 1 0.02 -0.06 -0.21 -0.03 0.13 0.51 -0.28 0.00 -0.04 11 1 0.03 -0.10 -0.36 0.00 0.02 0.06 -0.03 0.09 -0.03 12 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.11 -0.01 0.00 13 1 -0.02 0.15 -0.42 -0.07 0.01 -0.20 -0.38 -0.33 -0.13 14 1 0.02 -0.14 0.41 -0.01 -0.05 0.28 0.02 0.59 0.12 15 6 0.00 0.01 0.00 0.01 0.01 -0.07 0.24 -0.09 -0.02 16 17 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.04 0.01 16 17 18 A A A Frequencies -- 859.6582 897.6755 937.1767 Red. masses -- 1.2472 1.3525 1.4034 Frc consts -- 0.5431 0.6421 0.7263 IR Inten -- 0.2531 43.9941 2.5355 Raman Activ -- 6.1402 1.5207 2.6820 Depolar (P) -- 0.5674 0.7288 0.7120 Depolar (U) -- 0.7240 0.8431 0.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.07 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.09 3 6 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.10 5 6 -0.01 0.02 0.07 0.01 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.02 0.07 0.00 -0.01 0.01 0.01 -0.03 -0.10 7 1 -0.04 0.12 0.48 0.00 0.00 -0.02 -0.04 0.13 0.51 8 1 -0.03 0.12 0.48 0.00 0.00 0.00 0.00 0.01 0.04 9 1 0.00 0.00 0.02 0.00 0.01 0.01 0.05 -0.14 -0.59 10 1 0.03 -0.13 -0.46 0.01 0.00 0.01 0.01 -0.01 -0.03 11 1 0.04 -0.14 -0.49 -0.01 -0.01 -0.02 -0.05 0.16 0.53 12 6 0.00 0.00 0.00 0.00 -0.05 0.16 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 -0.02 0.24 -0.63 -0.02 -0.01 -0.05 14 1 0.01 -0.02 0.02 -0.03 0.22 -0.68 -0.01 0.02 0.04 15 6 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 -0.03 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 973.0026 999.7511 1016.7274 Red. masses -- 1.3478 1.2635 5.9115 Frc consts -- 0.7518 0.7441 3.6004 IR Inten -- 0.2343 0.1571 0.7694 Raman Activ -- 0.5160 0.8774 27.8650 Depolar (P) -- 0.2014 0.5050 0.1250 Depolar (U) -- 0.3353 0.6711 0.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 2 6 0.01 -0.03 -0.08 0.00 0.00 0.05 -0.23 0.31 -0.09 3 6 0.00 0.02 0.08 0.01 -0.02 -0.08 -0.02 -0.08 0.01 4 6 -0.01 0.00 0.01 -0.02 0.02 0.08 0.34 0.06 0.02 5 6 0.00 -0.02 -0.09 0.00 -0.02 -0.07 -0.04 0.07 -0.04 6 6 0.00 0.03 0.08 0.00 0.02 0.03 -0.11 -0.36 0.10 7 1 -0.04 0.11 0.47 0.03 -0.09 -0.32 -0.16 0.38 -0.11 8 1 0.03 -0.11 -0.44 -0.03 0.13 0.52 0.05 -0.08 0.07 9 1 0.00 -0.02 -0.07 0.03 -0.14 -0.51 0.36 0.04 -0.05 10 1 -0.05 0.14 0.52 -0.04 0.12 0.45 0.01 0.13 0.06 11 1 0.05 -0.13 -0.46 0.03 -0.07 -0.26 0.00 -0.44 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.05 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1056.0763 1090.9106 1122.8597 Red. masses -- 2.5065 1.7527 1.6158 Frc consts -- 1.6470 1.2289 1.2003 IR Inten -- 7.8357 21.0895 3.4412 Raman Activ -- 19.5402 1.2960 1.1790 Depolar (P) -- 0.1124 0.4790 0.2941 Depolar (U) -- 0.2021 0.6478 0.4546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.12 0.01 -0.03 0.06 0.06 0.00 2 6 -0.05 -0.05 0.01 0.05 0.01 0.00 0.11 -0.03 0.01 3 6 0.01 0.20 -0.05 0.02 -0.04 0.01 -0.06 -0.07 0.01 4 6 0.16 0.04 0.00 -0.06 0.03 -0.01 0.00 0.08 -0.02 5 6 0.08 -0.19 0.05 0.06 0.00 0.01 0.03 -0.04 0.01 6 6 -0.07 0.01 0.00 -0.02 -0.07 0.02 -0.09 -0.04 0.00 7 1 -0.25 -0.21 0.02 0.32 0.23 -0.05 0.32 0.13 0.00 8 1 -0.34 0.33 -0.10 0.11 -0.08 0.02 -0.34 0.02 -0.03 9 1 0.17 0.07 -0.01 -0.10 0.22 -0.06 -0.07 0.53 -0.15 10 1 -0.17 -0.40 0.11 0.33 0.20 -0.03 0.14 0.04 0.01 11 1 -0.36 0.10 -0.09 0.04 -0.10 0.01 -0.52 0.10 -0.09 12 6 0.07 -0.01 -0.01 0.12 -0.04 -0.02 -0.06 0.00 0.00 13 1 -0.16 -0.17 -0.03 -0.35 -0.36 -0.10 0.11 0.10 0.06 14 1 0.03 0.26 0.08 0.04 0.49 0.16 -0.02 -0.23 -0.09 15 6 -0.03 0.02 0.01 -0.11 0.05 0.03 0.04 -0.02 0.00 16 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1194.9527 1218.7947 1251.1763 Red. masses -- 1.0970 1.1404 3.3715 Frc consts -- 0.9229 0.9981 3.1097 IR Inten -- 0.0008 3.5617 53.4540 Raman Activ -- 7.7438 7.5729 62.1098 Depolar (P) -- 0.7412 0.1765 0.3371 Depolar (U) -- 0.8514 0.3000 0.5042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.30 0.08 0.00 2 6 -0.01 -0.01 0.00 0.05 0.03 -0.01 0.04 0.01 0.00 3 6 0.04 -0.01 0.01 -0.04 0.02 -0.01 -0.07 -0.07 0.01 4 6 -0.01 0.06 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.04 -0.03 0.00 -0.03 -0.03 0.01 -0.09 0.04 -0.02 6 6 0.01 0.00 0.00 0.05 -0.02 0.01 0.08 -0.01 0.01 7 1 -0.13 -0.10 0.02 0.42 0.34 -0.05 -0.24 -0.23 0.03 8 1 0.46 -0.16 0.07 -0.45 0.16 -0.07 -0.39 0.04 -0.03 9 1 -0.11 0.62 -0.17 -0.01 -0.01 0.00 0.02 -0.08 0.02 10 1 -0.40 -0.32 0.05 -0.34 -0.28 0.05 -0.36 -0.17 0.02 11 1 0.18 -0.06 0.04 0.48 -0.16 0.09 -0.06 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.11 -0.04 13 1 0.00 0.00 -0.01 0.03 0.04 0.00 -0.39 -0.41 -0.15 14 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 15 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.22 0.15 0.05 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1339.7916 1368.7797 1442.8644 Red. masses -- 3.1431 1.7665 1.2346 Frc consts -- 3.3242 1.9500 1.5143 IR Inten -- 4.7165 1.2829 1.7308 Raman Activ -- 2.9869 1.8512 79.4365 Depolar (P) -- 0.2233 0.7497 0.2840 Depolar (U) -- 0.3651 0.8569 0.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.30 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 2 6 -0.07 -0.10 0.02 -0.12 -0.07 0.01 0.01 0.02 0.00 3 6 0.15 -0.07 0.03 0.06 -0.01 0.01 0.02 -0.02 0.01 4 6 -0.02 0.10 -0.03 -0.02 0.14 -0.04 -0.01 0.00 0.00 5 6 -0.11 -0.12 0.02 -0.05 -0.03 0.00 -0.02 0.00 0.00 6 6 0.09 -0.06 0.02 0.14 -0.03 0.02 0.02 0.00 0.00 7 1 -0.33 -0.31 0.05 0.43 0.37 -0.06 -0.05 -0.03 0.01 8 1 -0.38 0.11 -0.05 0.24 -0.07 0.03 -0.10 0.02 -0.01 9 1 0.00 -0.01 0.00 0.06 -0.35 0.10 -0.01 0.03 -0.01 10 1 0.36 0.25 -0.05 -0.21 -0.15 0.02 -0.03 0.00 0.00 11 1 0.44 -0.19 0.09 -0.53 0.20 -0.10 -0.10 0.04 -0.03 12 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.03 0.03 0.01 -0.03 -0.02 0.00 0.53 0.37 0.11 14 1 -0.02 -0.08 -0.05 0.01 -0.03 0.00 -0.08 0.68 0.25 15 6 0.05 -0.02 0.01 0.00 0.01 0.00 -0.08 -0.09 -0.03 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1491.8571 1542.0623 1633.7162 Red. masses -- 2.2062 2.1560 5.1237 Frc consts -- 2.8930 3.0206 8.0573 IR Inten -- 9.1087 7.3879 3.9997 Raman Activ -- 3.1169 8.6481 9.7581 Depolar (P) -- 0.7085 0.3386 0.4592 Depolar (U) -- 0.8294 0.5059 0.6294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.04 0.14 0.02 0.01 0.06 -0.24 0.06 2 6 0.10 -0.04 0.02 -0.06 -0.11 0.02 0.07 0.18 -0.04 3 6 -0.15 -0.02 -0.01 -0.11 0.08 -0.03 0.10 -0.18 0.05 4 6 -0.02 0.10 -0.03 0.10 0.02 0.00 -0.06 0.35 -0.09 5 6 0.15 0.03 0.00 -0.09 -0.12 0.03 -0.02 -0.20 0.05 6 6 -0.08 -0.07 0.01 -0.09 0.08 -0.03 -0.14 0.14 -0.05 7 1 -0.07 -0.20 0.04 0.40 0.25 -0.03 -0.29 -0.10 0.00 8 1 0.38 -0.22 0.08 0.44 -0.10 0.06 -0.22 -0.10 0.01 9 1 0.10 -0.59 0.16 0.12 0.02 0.01 0.08 -0.51 0.14 10 1 -0.28 -0.33 0.07 0.39 0.25 -0.04 0.22 -0.04 0.02 11 1 0.12 -0.16 0.05 0.44 -0.09 0.06 0.32 -0.01 0.04 12 6 -0.02 -0.02 -0.01 -0.01 -0.03 -0.01 0.04 0.07 0.02 13 1 0.11 0.06 0.03 0.08 0.04 0.00 -0.14 -0.05 -0.03 14 1 -0.03 0.08 0.01 -0.03 0.10 0.04 0.07 -0.09 -0.01 15 6 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.05 -0.04 -0.02 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1660.3042 1691.3145 3185.9244 Red. masses -- 5.4773 5.3421 1.0843 Frc consts -- 8.8959 9.0035 6.4846 IR Inten -- 0.2456 34.4426 0.5706 Raman Activ -- 125.2422 169.8668 46.3401 Depolar (P) -- 0.4750 0.2751 0.5348 Depolar (U) -- 0.6441 0.4316 0.6969 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.00 0.07 0.10 -0.01 0.00 0.00 0.00 2 6 -0.28 -0.13 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 3 6 0.29 -0.02 0.02 -0.04 0.03 -0.01 0.01 0.03 -0.01 4 6 -0.14 -0.03 0.00 0.02 -0.05 0.01 -0.05 -0.01 0.00 5 6 0.27 0.13 -0.01 0.00 0.03 -0.01 0.03 -0.04 0.01 6 6 -0.29 0.02 -0.03 0.01 -0.03 0.01 0.01 0.02 -0.01 7 1 0.26 0.31 -0.06 0.07 0.00 0.01 -0.07 0.08 -0.03 8 1 -0.29 0.19 -0.07 0.07 -0.01 0.01 -0.16 -0.41 0.09 9 1 -0.16 -0.01 0.00 0.00 0.05 -0.01 0.58 0.10 0.02 10 1 -0.23 -0.28 0.06 -0.04 0.00 0.00 -0.36 0.43 -0.14 11 1 0.31 -0.20 0.08 0.00 -0.02 0.04 -0.09 -0.23 0.06 12 6 -0.01 -0.02 0.00 0.17 0.35 0.12 0.00 -0.01 0.00 13 1 0.03 0.01 -0.01 -0.56 -0.10 -0.03 -0.09 0.11 0.04 14 1 -0.02 0.03 0.02 0.33 -0.37 -0.15 0.11 0.01 0.00 15 6 -0.02 0.01 0.00 -0.22 -0.37 -0.11 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3189.0064 3195.2746 3206.2242 Red. masses -- 1.0617 1.0882 1.0922 Frc consts -- 6.3614 6.5457 6.6149 IR Inten -- 1.2931 8.6968 24.6454 Raman Activ -- 83.6210 117.2779 62.5104 Depolar (P) -- 0.1646 0.7276 0.4726 Depolar (U) -- 0.2827 0.8423 0.6419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.01 0.00 -0.02 -0.05 0.01 -0.01 -0.04 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 5 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.05 0.01 7 1 -0.02 0.03 -0.01 0.12 -0.14 0.04 0.14 -0.17 0.05 8 1 -0.05 -0.14 0.03 0.23 0.61 -0.14 0.15 0.39 -0.09 9 1 0.15 0.03 0.01 -0.13 -0.03 0.00 0.62 0.11 0.02 10 1 -0.03 0.04 -0.01 -0.37 0.44 -0.15 0.02 -0.03 0.01 11 1 0.03 0.08 -0.02 -0.12 -0.32 0.08 0.21 0.54 -0.14 12 6 0.02 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.45 -0.57 -0.23 0.06 -0.08 -0.03 -0.03 0.04 0.02 14 1 -0.59 -0.08 0.00 -0.09 -0.01 0.00 0.06 0.01 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3214.2042 3223.8943 3277.8707 Red. masses -- 1.0955 1.0936 1.1172 Frc consts -- 6.6680 6.6971 7.0724 IR Inten -- 18.3295 4.9378 2.2011 Raman Activ -- 158.1184 133.1253 85.8458 Depolar (P) -- 0.1015 0.1381 0.6782 Depolar (U) -- 0.1843 0.2427 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.05 -0.06 0.02 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 4 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.02 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.15 0.17 -0.05 -0.58 0.68 -0.21 0.00 0.00 0.00 8 1 -0.05 -0.13 0.03 0.12 0.31 -0.07 0.00 0.00 0.00 9 1 -0.41 -0.07 -0.01 0.15 0.02 0.01 0.00 0.00 0.00 10 1 -0.34 0.40 -0.14 0.06 -0.07 0.02 0.00 0.00 0.00 11 1 0.24 0.60 -0.16 -0.02 -0.06 0.02 -0.01 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.01 13 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.36 -0.46 -0.18 14 1 0.05 0.01 0.00 0.00 0.00 0.00 0.78 0.12 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 17 and mass 34.96885 Molecular mass: 138.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 592.714881989.357702485.66292 X 0.99960 0.02693 0.00808 Y -0.02683 0.99957 -0.01179 Z -0.00840 0.01157 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14613 0.04354 0.03485 Rotational constants (GHZ): 3.04487 0.90720 0.72606 Zero-point vibrational energy 326950.1 (Joules/Mol) 78.14295 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.49 194.62 290.04 439.99 532.72 (Kelvin) 600.10 657.25 755.64 847.40 911.15 963.88 1001.70 1030.65 1134.59 1178.85 1236.85 1291.55 1348.39 1399.93 1438.42 1462.84 1519.46 1569.58 1615.54 1719.27 1753.57 1800.16 1927.66 1969.37 2075.96 2146.45 2218.68 2350.55 2388.80 2433.42 4583.83 4588.26 4597.28 4613.04 4624.52 4638.46 4716.12 Zero-point correction= 0.124529 (Hartree/Particle) Thermal correction to Energy= 0.132174 Thermal correction to Enthalpy= 0.133118 Thermal correction to Gibbs Free Energy= 0.091391 Sum of electronic and zero-point Energies= -769.118200 Sum of electronic and thermal Energies= -769.110555 Sum of electronic and thermal Enthalpies= -769.109611 Sum of electronic and thermal Free Energies= -769.151338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.940 29.399 87.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.462 Vibrational 81.163 23.437 17.682 Vibration 1 0.596 1.975 4.620 Vibration 2 0.613 1.918 2.870 Vibration 3 0.638 1.838 2.119 Vibration 4 0.696 1.663 1.385 Vibration 5 0.742 1.533 1.079 Vibration 6 0.780 1.433 0.902 Vibration 7 0.815 1.346 0.775 Vibration 8 0.880 1.194 0.598 Vibration 9 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.919099D-42 -42.036638 -96.792936 Total V=0 0.174774D+16 15.242478 35.097102 Vib (Bot) 0.235304D-55 -55.628370 -128.089055 Vib (Bot) 1 0.373948D+01 0.572812 1.318948 Vib (Bot) 2 0.150506D+01 0.177554 0.408834 Vib (Bot) 3 0.988537D+00 -0.005007 -0.011529 Vib (Bot) 4 0.619826D+00 -0.207730 -0.478317 Vib (Bot) 5 0.491616D+00 -0.308374 -0.710056 Vib (Bot) 6 0.421921D+00 -0.374769 -0.862937 Vib (Bot) 7 0.373318D+00 -0.427921 -0.985325 Vib (Bot) 8 0.305873D+00 -0.514459 -1.184586 Vib (Bot) 9 0.256398D+00 -0.591085 -1.361023 Vib (V=0) 0.447451D+02 1.650746 3.800982 Vib (V=0) 1 0.427276D+01 0.630709 1.452261 Vib (V=0) 2 0.208594D+01 0.319302 0.735220 Vib (V=0) 3 0.160779D+01 0.206230 0.474862 Vib (V=0) 4 0.129636D+01 0.112725 0.259558 Vib (V=0) 5 0.120120D+01 0.079617 0.183324 Vib (V=0) 6 0.115423D+01 0.062292 0.143434 Vib (V=0) 7 0.112399D+01 0.050763 0.116887 Vib (V=0) 8 0.108614D+01 0.035885 0.082629 Vib (V=0) 9 0.106191D+01 0.026087 0.060067 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637361D+08 7.804385 17.970261 Rotational 0.612840D+06 5.787347 13.325859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017531 0.000053815 -0.000024576 2 6 -0.000023761 -0.000003349 0.000001095 3 6 0.000000749 0.000025845 0.000007634 4 6 0.000015954 -0.000012084 -0.000008485 5 6 -0.000020658 -0.000013647 -0.000008517 6 6 0.000006889 0.000027931 0.000011823 7 1 0.000000523 0.000008456 0.000004513 8 1 -0.000006659 -0.000003307 -0.000006326 9 1 -0.000011055 -0.000000402 -0.000000101 10 1 -0.000000688 -0.000005682 -0.000000726 11 1 0.000005585 -0.000011436 0.000001223 12 6 0.000055854 0.000037119 0.000026366 13 1 -0.000015139 -0.000004313 -0.000009774 14 1 -0.000020190 -0.000013127 -0.000006181 15 6 -0.000019683 -0.000069686 -0.000003339 16 17 0.000014747 -0.000016134 0.000015370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069686 RMS 0.000020344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000018( 1) 0.000054( 17) -0.000025( 33) 2 C -0.000024( 2) -0.000003( 18) 0.000001( 34) 3 C 0.000001( 3) 0.000026( 19) 0.000008( 35) 4 C 0.000016( 4) -0.000012( 20) -0.000008( 36) 5 C -0.000021( 5) -0.000014( 21) -0.000009( 37) 6 C 0.000007( 6) 0.000028( 22) 0.000012( 38) 7 H 0.000001( 7) 0.000008( 23) 0.000005( 39) 8 H -0.000007( 8) -0.000003( 24) -0.000006( 40) 9 H -0.000011( 9) 0.000000( 25) 0.000000( 41) 10 H -0.000001( 10) -0.000006( 26) -0.000001( 42) 11 H 0.000006( 11) -0.000011( 27) 0.000001( 43) 12 C 0.000056( 12) 0.000037( 28) 0.000026( 44) 13 H -0.000015( 13) -0.000004( 29) -0.000010( 45) 14 H -0.000020( 14) -0.000013( 30) -0.000006( 46) 15 C -0.000020( 15) -0.000070( 31) -0.000003( 47) 16 Cl 0.000015( 16) -0.000016( 32) 0.000015( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000069686 RMS 0.000020344 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 --- 0.00069 0.00338 0.00737 0.01516 0.01623 Eigenvalues --- 0.02354 0.02552 0.03075 0.04254 0.04726 Eigenvalues --- 0.05324 0.05507 0.05899 0.06435 0.07577 Eigenvalues --- 0.08425 0.09329 0.10334 0.12211 0.12911 Eigenvalues --- 0.15601 0.18046 0.18747 0.18833 0.21676 Eigenvalues --- 0.23829 0.28923 0.29873 0.40866 0.45964 Eigenvalues --- 0.49412 0.65598 0.68632 0.81933 0.89987 Eigenvalues --- 0.94938 0.99999 1.09145 1.11872 1.27359 Eigenvalues --- 1.27958 1.39841 Angle between quadratic step and forces= 77.58 degrees. Linear search not attempted -- first point. TrRot= 0.000036 -0.000066 -0.000022 0.000003 0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.21783 0.00002 0.00000 0.00011 0.00014 -0.21769 Y1 0.30517 0.00005 0.00000 0.00000 -0.00007 0.30511 Z1 -0.22080 -0.00002 0.00000 0.00008 0.00006 -0.22074 X2 2.42955 -0.00002 0.00000 0.00002 0.00005 2.42959 Y2 0.38775 0.00000 0.00000 0.00010 0.00005 0.38780 Z2 -0.06858 0.00000 0.00000 0.00034 0.00032 -0.06826 X3 3.70081 0.00000 0.00000 0.00000 0.00002 3.70083 Y3 2.69402 0.00003 0.00000 0.00015 0.00011 2.69413 Z3 -0.08270 0.00001 0.00000 0.00016 0.00013 -0.08257 X4 2.35512 0.00002 0.00000 -0.00003 -0.00003 2.35509 Y4 4.95802 -0.00001 0.00000 0.00003 -0.00002 4.95800 Z4 -0.22935 -0.00001 0.00000 -0.00030 -0.00032 -0.22967 X5 -0.27980 -0.00002 0.00000 -0.00007 -0.00007 -0.27987 Y5 4.89963 -0.00001 0.00000 -0.00007 -0.00013 4.89950 Z5 -0.35300 -0.00001 0.00000 -0.00025 -0.00027 -0.35327 X6 -1.55626 0.00001 0.00000 0.00002 0.00004 -1.55621 Y6 2.59735 0.00003 0.00000 -0.00004 -0.00012 2.59724 Z6 -0.33969 0.00001 0.00000 0.00008 0.00006 -0.33963 X7 3.49018 0.00000 0.00000 0.00010 0.00015 3.49033 Y7 -1.36281 0.00001 0.00000 0.00019 0.00015 -1.36265 Z7 0.04708 0.00000 0.00000 0.00073 0.00070 0.04778 X8 5.75130 -0.00001 0.00000 -0.00001 0.00000 5.75131 Y8 2.71949 0.00000 0.00000 0.00009 0.00006 2.71955 Z8 0.02345 -0.00001 0.00000 0.00012 0.00009 0.02354 X9 3.35003 -0.00001 0.00000 -0.00022 -0.00023 3.34981 Y9 6.75416 0.00000 0.00000 0.00012 0.00008 6.75423 Z9 -0.22734 0.00000 0.00000 -0.00051 -0.00053 -0.22787 X10 -1.34866 0.00000 0.00000 -0.00011 -0.00012 -1.34878 Y10 6.65122 -0.00001 0.00000 -0.00011 -0.00019 6.65103 Z10 -0.43256 0.00000 0.00000 -0.00039 -0.00041 -0.43298 X11 -3.60752 0.00001 0.00000 0.00005 0.00006 -3.60745 Y11 2.56829 -0.00001 0.00000 -0.00026 -0.00035 2.56793 Z11 -0.37566 0.00000 0.00000 0.00016 0.00015 -0.37552 X12 -3.76833 0.00006 0.00000 0.00001 0.00006 -3.76827 Y12 -2.53347 0.00004 0.00000 0.00038 0.00029 -2.53318 Z12 -1.56119 0.00003 0.00000 0.00016 0.00015 -1.56104 X13 -4.59470 -0.00002 0.00000 0.00007 0.00011 -4.59459 Y13 -1.05053 0.00000 0.00000 0.00060 0.00050 -1.05003 Z13 -2.71142 -0.00001 0.00000 0.00035 0.00034 -2.71108 X14 -4.72432 -0.00002 0.00000 -0.00055 -0.00049 -4.72481 Y14 -4.34314 -0.00001 0.00000 0.00060 0.00050 -4.34264 Z14 -1.50172 -0.00001 0.00000 -0.00019 -0.00021 -1.50192 X15 -1.61825 -0.00002 0.00000 0.00013 0.00018 -1.61807 Y15 -2.11311 -0.00007 0.00000 -0.00022 -0.00030 -2.11341 Z15 -0.30699 0.00000 0.00000 0.00007 0.00005 -0.30694 X16 -0.26978 0.00001 0.00000 0.00005 0.00012 -0.26966 Y16 -4.65347 -0.00002 0.00000 -0.00050 -0.00057 -4.65403 Z16 1.42071 0.00002 0.00000 -0.00028 -0.00030 1.42041 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.959104D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H7Cl1|PCUSER|18-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||alpha-Chlorostyrene||0,1|C,-0.11 52709464,0.1614910948,-0.1168433656|C,1.2856600245,0.2051891225,-0.036 2898265|C,1.9583821257,1.4256165015,-0.0437635486|C,1.2462743481,2.623 6705768,-0.1213654583|C,-0.1480636636,2.5927741515,-0.1867973139|C,-0. 8235351483,1.3744608151,-0.1797579904|H,1.8469235858,-0.7211657775,0.0 249140127|H,3.0434572657,1.4390934693,0.0124093624|H,1.7727615794,3.57 41460311,-0.1203022679|H,-0.71367896,3.5196714389,-0.2289032419|H,-1.9 090162555,1.3590790021,-0.1987920334|C,-1.9941151181,-1.3406548513,-0. 8261467894|H,-2.4314115087,-0.5559151185,-1.4348207792|H,-2.5000033418 ,-2.298288585,-0.7946754773|C,-0.8563410679,-1.118210913,-0.1624539574 |Cl,-0.1427632759,-2.4625082028,0.7518047015||Version=x86-Win32-G03Rev B.04|State=1-A|HF=-769.2427286|RMSD=3.879e-009|RMSF=2.034e-005|Dipole= 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10,0.00000069,0.00000568,0.00000073,-0.00000559,0.00001144,-0.00000122 ,-0.00005585,-0.00003712,-0.00002637,0.00001514,0.00000431,0.00000977, 0.00002019,0.00001313,0.00000618,0.00001968,0.00006969,0.00000334,-0.0 0001475,0.00001613,-0.00001537|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 2 hours 22 minutes 18.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 06:34:39 2010.