Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- Chlorocyclohexane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99819 -0.00284 -0.41634 C -0.99336 0.01292 1.11471 C 0.42338 0.02445 1.70799 C 1.27001 1.16431 1.11985 C 1.30597 1.10406 -0.41542 C -0.10992 1.09355 -1.01072 H -2.01841 0.08231 -0.7971 Cl -0.45262 -1.6589 -1.03156 H -1.52245 0.92969 1.41803 H -1.57607 -0.83103 1.49881 H 0.36117 0.11839 2.79915 H 0.90807 -0.93809 1.50139 H 0.84805 2.13053 1.43572 H 2.28957 1.12354 1.5229 H 1.8648 1.95766 -0.8184 H 1.8379 0.19929 -0.73565 H -0.60584 2.0509 -0.78722 H -0.07964 0.99942 -2.1014 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 -0.998190 -0.002838 -0.416339 2 6 0 -0.993355 0.012918 1.114706 3 6 0 0.423379 0.024451 1.707993 4 6 0 1.270008 1.164310 1.119847 5 6 0 1.305973 1.104058 -0.415422 6 6 0 -0.109924 1.093549 -1.010722 7 1 0 -2.018412 0.082306 -0.797104 8 17 0 -0.452617 -1.658900 -1.031565 9 1 0 -1.522449 0.929689 1.418026 10 1 0 -1.576067 -0.831034 1.498814 11 1 0 0.361168 0.118393 2.799150 12 1 0 0.908075 -0.938086 1.501390 13 1 0 0.848047 2.130535 1.435717 14 1 0 2.289568 1.123536 1.522895 15 1 0 1.864798 1.957664 -0.818401 16 1 0 1.837899 0.199294 -0.735653 17 1 0 -0.605839 2.050904 -0.787224 18 1 0 -0.079644 0.999420 -2.101396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531134 0.000000 3 C 2.556245 1.535987 0.000000 4 C 2.977722 2.539398 1.536872 0.000000 5 C 2.556245 2.969645 2.540357 1.536872 0.000000 6 C 1.531134 2.542766 2.969645 2.539398 1.535987 7 H 1.092284 2.170386 3.498743 3.957164 3.498743 8 Cl 1.848971 2.773780 3.332599 3.945444 3.332599 9 H 2.123523 1.101096 2.165590 2.818115 3.375190 10 H 2.165102 1.095147 2.184809 3.496449 3.964220 11 H 3.493125 2.164072 1.096959 2.177152 3.492516 12 H 2.861157 2.160872 1.097311 2.167173 2.828930 13 H 3.374905 2.824555 2.165656 1.100644 2.165656 14 H 3.979786 3.489652 2.173686 1.097092 2.173686 15 H 3.493125 3.960805 3.492516 2.177152 1.096959 16 H 2.861157 3.387413 2.828930 2.167173 1.097312 17 H 2.123523 2.814408 3.375190 2.818115 2.165590 18 H 2.165101 3.485881 3.964220 3.496449 2.184809 6 7 8 9 10 6 C 0.000000 7 H 2.170386 0.000000 8 Cl 2.773780 2.353398 0.000000 9 H 2.814408 2.422982 3.720999 0.000000 10 H 3.485881 2.510199 2.889692 1.763391 0.000000 11 H 3.960806 4.312395 4.300627 2.472593 2.518961 12 H 3.387413 3.858575 2.964274 3.066428 2.486448 13 H 2.824555 4.171010 4.705213 2.657365 3.827688 14 H 3.489652 5.002524 4.667633 3.818382 4.331750 15 H 2.164072 4.312395 4.300627 4.187097 4.998587 16 H 2.160873 3.858575 2.964273 4.057555 4.208276 17 H 1.101096 2.422982 3.720998 2.638261 3.804324 18 H 1.095147 2.510199 2.889691 3.804324 4.307129 11 12 13 14 15 11 H 0.000000 12 H 1.760522 0.000000 13 H 2.478854 3.069910 0.000000 14 H 2.521481 2.481788 1.760577 0.000000 15 H 4.327874 3.831725 2.478854 2.521480 0.000000 16 H 3.831725 2.676298 3.069911 2.481788 1.760522 17 H 4.187097 4.057555 2.657366 3.818382 2.472593 18 H 4.998588 4.208276 3.827688 4.331749 2.518960 16 17 18 16 H 0.000000 17 H 3.066428 0.000000 18 H 2.486448 1.763391 0.000000 Stoichiometry C6H11Cl Framework group C1[X(C6H11Cl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695558 0.000000 0.828208 2 6 0 0.155477 -1.271383 0.767400 3 6 0 1.149199 -1.270179 -0.403826 4 6 0 2.014425 0.000000 -0.405817 5 6 0 1.149198 1.270179 -0.403826 6 6 0 0.155477 1.271383 0.767401 7 1 0 -1.320794 0.000000 1.723845 8 17 0 -1.928392 0.000000 -0.549767 9 1 0 0.711614 -1.319130 1.716529 10 1 0 -0.492648 -2.153565 0.735191 11 1 0 1.782560 -2.163937 -0.345775 12 1 0 0.593472 -1.338149 -1.347563 13 1 0 2.661781 0.000000 0.484322 14 1 0 2.682377 0.000000 -1.276134 15 1 0 1.782558 2.163937 -0.345775 16 1 0 0.593471 1.338149 -1.347563 17 1 0 0.711613 1.319131 1.716529 18 1 0 -0.492649 2.153564 0.735191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2034379 1.7124819 1.4683162 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.314414073273 0.000000000000 1.565086234269 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 -1.314414073273 0.000000000000 1.565086234269 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 -1.314414073273 0.000000000000 1.565086234269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.314414073273 0.000000000000 1.565086234269 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.293809172322 -2.402565722638 1.450176778164 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.293809172322 -2.402565722638 1.450176778164 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.293809172322 -2.402565722638 1.450176778164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.293809172322 -2.402565722638 1.450176778164 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.171671119004 -2.400289553103 -0.763120831432 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 2.171671119004 -2.400289553103 -0.763120831432 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 2.171671119004 -2.400289553103 -0.763120831432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.171671119004 -2.400289553103 -0.763120831432 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.806711828158 0.000000000000 -0.766882666119 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 3.806711828158 0.000000000000 -0.766882666119 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 3.806711828158 0.000000000000 -0.766882666119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.806711828158 0.000000000000 -0.766882666119 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.171669683275 2.400290003352 -0.763120772716 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 2.171669683275 2.400290003352 -0.763120772716 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 2.171669683275 2.400290003352 -0.763120772716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.171669683275 2.400290003352 -0.763120772716 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.293808105600 2.402565483260 1.450177139600 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.293808105600 2.402565483260 1.450177139600 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.293808105600 2.402565483260 1.450177139600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.293808105600 2.402565483260 1.450177139600 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.495939294298 0.000000000000 3.257594229210 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 -2.495939294298 0.000000000000 3.257594229210 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 27 S 6 bf 93 - 93 -3.644132545511 0.000000000000 -1.038908874041 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 28 SP 6 bf 94 - 97 -3.644132545511 0.000000000000 -1.038908874041 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 29 SP 3 bf 98 - 101 -3.644132545511 0.000000000000 -1.038908874041 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 30 SP 1 bf 102 - 105 -3.644132545511 0.000000000000 -1.038908874041 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 31 D 1 bf 106 - 111 -3.644132545511 0.000000000000 -1.038908874041 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 1.344755465051 -2.492795117688 3.243768796466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 1.344755465051 -2.492795117688 3.243768796466 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 -0.930969221706 -4.069647398948 1.389310557284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 -0.930969221706 -4.069647398948 1.389310557284 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 3.368549460498 -4.089248397611 -0.653419319344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 3.368549460498 -4.089248397611 -0.653419319344 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 38 S 3 bf 118 - 118 1.121499248976 -2.528734837577 -2.546525617506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 39 S 1 bf 119 - 119 1.121499248976 -2.528734837577 -2.546525617506 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 40 S 3 bf 120 - 120 5.030037124864 0.000000000000 0.915235912272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 41 S 1 bf 121 - 121 5.030037124864 0.000000000000 0.915235912272 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 42 S 3 bf 122 - 122 5.068957307647 0.000000000000 -2.411543896721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 43 S 1 bf 123 - 123 5.068957307647 0.000000000000 -2.411543896721 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 44 S 3 bf 124 - 124 3.368547202713 4.089249141408 -0.653419220940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 45 S 1 bf 125 - 125 3.368547202713 4.089249141408 -0.653419220940 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 46 S 3 bf 126 - 126 1.121497815714 2.528734965038 -2.546525792645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 47 S 1 bf 127 - 127 1.121497815714 2.528734965038 -2.546525792645 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 48 S 3 bf 128 - 128 1.344753994267 2.492795656739 3.243769381450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 49 S 1 bf 129 - 129 1.344753994267 2.492795656739 3.243769381450 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 50 S 3 bf 130 - 130 -0.930970840549 4.069646686358 1.389310538572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 51 S 1 bf 131 - 131 -0.930970840549 4.069646686358 1.389310538572 0.1612777588D+00 0.1000000000D+01 There are 131 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 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) 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) 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) = -695.479305702 A.U. after 13 cycles Convg = 0.4371D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 25 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 70.01 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52039 -10.24753 -10.19308 -10.19307 -10.18288 Alpha occ. eigenvalues -- -10.18271 -10.18258 -9.43681 -7.20034 -7.19117 Alpha occ. eigenvalues -- -7.19111 -0.86193 -0.79901 -0.74831 -0.72839 Alpha occ. eigenvalues -- -0.61777 -0.60849 -0.54235 -0.49352 -0.45473 Alpha occ. eigenvalues -- -0.44777 -0.43643 -0.39730 -0.39161 -0.38457 Alpha occ. eigenvalues -- -0.35725 -0.35091 -0.32589 -0.31468 -0.31413 Alpha occ. eigenvalues -- -0.28492 -0.28287 Alpha virt. eigenvalues -- 0.02756 0.07620 0.11047 0.13496 0.13851 Alpha virt. eigenvalues -- 0.15293 0.16189 0.16273 0.17315 0.17622 Alpha virt. eigenvalues -- 0.17709 0.18423 0.21754 0.22257 0.24795 Alpha virt. eigenvalues -- 0.25713 0.25990 0.28321 0.40950 0.44252 Alpha virt. eigenvalues -- 0.48326 0.48512 0.50383 0.52567 0.54547 Alpha virt. eigenvalues -- 0.55337 0.56946 0.58216 0.59846 0.62535 Alpha virt. eigenvalues -- 0.64730 0.68681 0.70414 0.72313 0.73909 Alpha virt. eigenvalues -- 0.74577 0.77875 0.79325 0.84455 0.85277 Alpha virt. eigenvalues -- 0.86916 0.87846 0.89324 0.89765 0.90313 Alpha virt. eigenvalues -- 0.90544 0.94300 0.95438 0.95704 0.97117 Alpha virt. eigenvalues -- 0.98846 1.00367 1.05347 1.07368 1.08786 Alpha virt. eigenvalues -- 1.16029 1.22809 1.36110 1.39778 1.41097 Alpha virt. eigenvalues -- 1.43066 1.54895 1.55575 1.68341 1.69138 Alpha virt. eigenvalues -- 1.71814 1.73294 1.87238 1.87645 1.88347 Alpha virt. eigenvalues -- 1.90956 1.93952 1.98157 2.00715 2.02703 Alpha virt. eigenvalues -- 2.09914 2.13103 2.13240 2.22640 2.26397 Alpha virt. eigenvalues -- 2.34122 2.34151 2.35880 2.37408 2.38174 Alpha virt. eigenvalues -- 2.39698 2.58757 2.59779 2.67037 2.68228 Alpha virt. eigenvalues -- 2.68588 2.77117 4.09437 4.21521 4.24406 Alpha virt. eigenvalues -- 4.33527 4.53718 4.53781 4.54488 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.52039 -10.24753 -10.19308 -10.19307 -10.18288 1 1 C 1S -0.00002 0.99322 0.00000 -0.00297 0.00003 2 2S -0.00001 0.04993 0.00000 -0.00045 -0.00015 3 2PX -0.00005 -0.00030 0.00000 -0.00004 -0.00012 4 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 5 2PZ -0.00004 -0.00064 0.00000 0.00004 0.00007 6 3S 0.00025 -0.02091 0.00001 0.00677 -0.00004 7 3PX 0.00008 -0.00142 0.00000 0.00204 -0.00006 8 3PY 0.00000 0.00000 -0.00309 0.00000 0.00000 9 3PZ -0.00004 0.00149 0.00000 -0.00031 -0.00024 10 4XX -0.00002 -0.00869 0.00000 -0.00029 -0.00009 11 4YY -0.00001 -0.00866 0.00000 -0.00050 -0.00002 12 4ZZ -0.00003 -0.00857 0.00000 -0.00018 -0.00005 13 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 14 4XZ 0.00000 -0.00015 0.00000 -0.00004 -0.00003 15 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 16 2 C 1S 0.00000 0.00184 0.70311 0.70123 -0.00436 17 2S 0.00001 -0.00025 0.03592 0.03535 -0.00052 18 2PX 0.00002 -0.00003 0.00002 0.00001 -0.00011 19 2PY -0.00001 -0.00003 0.00031 0.00008 -0.00007 20 2PZ 0.00001 0.00001 0.00008 -0.00002 0.00010 21 3S 0.00001 0.00512 -0.01545 -0.01352 0.00265 22 3PX 0.00004 -0.00131 -0.00060 0.00003 0.00105 23 3PY -0.00008 0.00214 -0.00188 -0.00083 0.00022 24 3PZ -0.00001 0.00013 0.00052 0.00060 -0.00078 25 4XX -0.00002 -0.00027 -0.00622 -0.00631 -0.00012 26 4YY -0.00002 -0.00030 -0.00626 -0.00631 -0.00007 27 4ZZ -0.00001 -0.00015 -0.00622 -0.00637 -0.00017 28 4XY 0.00001 0.00013 0.00005 0.00008 0.00004 29 4XZ -0.00001 0.00005 0.00007 0.00005 0.00005 30 4YZ 0.00001 -0.00003 0.00005 0.00001 0.00001 31 3 C 1S 0.00001 -0.00014 0.00690 0.00704 0.44326 32 2S 0.00002 -0.00036 0.00000 0.00029 0.02210 33 2PX -0.00001 0.00017 0.00003 -0.00002 -0.00005 34 2PY 0.00000 -0.00007 -0.00003 -0.00003 -0.00005 35 2PZ 0.00001 -0.00005 0.00001 -0.00006 0.00004 36 3S -0.00011 0.00144 0.00434 0.00222 -0.00485 37 3PX 0.00004 -0.00042 -0.00148 -0.00107 0.00109 38 3PY -0.00006 0.00077 0.00061 -0.00051 0.00132 39 3PZ -0.00006 0.00001 0.00142 0.00095 -0.00065 40 4XX 0.00000 -0.00013 -0.00028 -0.00017 -0.00419 41 4YY 0.00001 -0.00006 -0.00020 -0.00017 -0.00421 42 4ZZ 0.00001 -0.00011 -0.00027 -0.00026 -0.00411 43 4XY 0.00000 -0.00003 -0.00004 -0.00002 -0.00017 44 4XZ 0.00000 -0.00002 0.00013 0.00010 0.00007 45 4YZ 0.00000 0.00001 0.00007 -0.00002 -0.00002 46 4 C 1S 0.00000 0.00007 0.00000 -0.00052 0.76991 47 2S -0.00002 0.00025 0.00000 -0.00053 0.03875 48 2PX 0.00000 0.00005 0.00000 0.00014 -0.00006 49 2PY 0.00000 0.00000 0.00017 0.00000 0.00000 50 2PZ 0.00000 0.00006 0.00000 -0.00016 0.00009 51 3S 0.00013 -0.00185 0.00000 0.00201 -0.01159 52 3PX -0.00007 0.00081 0.00000 -0.00095 0.00035 53 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 54 3PZ 0.00003 -0.00041 0.00000 0.00093 -0.00017 55 4XX 0.00000 -0.00003 0.00000 -0.00009 -0.00710 56 4YY -0.00001 0.00010 0.00000 -0.00015 -0.00726 57 4ZZ 0.00000 0.00006 0.00000 -0.00014 -0.00686 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 -0.00007 -0.00001 60 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 61 5 C 1S 0.00001 -0.00014 -0.00688 0.00706 0.44333 62 2S 0.00002 -0.00036 0.00000 0.00029 0.02210 63 2PX -0.00001 0.00017 -0.00003 -0.00002 -0.00005 64 2PY 0.00000 0.00007 -0.00003 0.00003 0.00005 65 2PZ 0.00001 -0.00005 -0.00001 -0.00006 0.00004 66 3S -0.00011 0.00144 -0.00433 0.00223 -0.00485 67 3PX 0.00004 -0.00042 0.00148 -0.00107 0.00109 68 3PY 0.00006 -0.00077 0.00061 0.00051 -0.00132 69 3PZ -0.00006 0.00001 -0.00141 0.00095 -0.00065 70 4XX 0.00000 -0.00013 0.00028 -0.00017 -0.00419 71 4YY 0.00001 -0.00006 0.00020 -0.00017 -0.00421 72 4ZZ 0.00001 -0.00011 0.00027 -0.00026 -0.00411 73 4XY 0.00000 0.00003 -0.00004 0.00002 0.00017 74 4XZ 0.00000 -0.00002 -0.00013 0.00010 0.00007 75 4YZ 0.00000 -0.00001 0.00007 0.00002 0.00002 76 6 C 1S 0.00000 0.00184 -0.70133 0.70301 -0.00436 77 2S 0.00001 -0.00025 -0.03583 0.03544 -0.00052 78 2PX 0.00002 -0.00003 -0.00002 0.00001 -0.00011 79 2PY 0.00001 0.00003 0.00031 -0.00008 0.00007 80 2PZ 0.00001 0.00001 -0.00008 -0.00002 0.00010 81 3S 0.00001 0.00512 0.01541 -0.01356 0.00265 82 3PX 0.00004 -0.00131 0.00060 0.00003 0.00105 83 3PY 0.00008 -0.00214 -0.00188 0.00083 -0.00022 84 3PZ -0.00001 0.00013 -0.00051 0.00060 -0.00078 85 4XX -0.00002 -0.00027 0.00621 -0.00633 -0.00012 86 4YY -0.00002 -0.00030 0.00625 -0.00632 -0.00007 87 4ZZ -0.00001 -0.00015 0.00620 -0.00638 -0.00017 88 4XY -0.00001 -0.00013 0.00005 -0.00008 -0.00004 89 4XZ -0.00001 0.00005 -0.00007 0.00005 0.00005 90 4YZ -0.00001 0.00003 0.00005 -0.00001 -0.00001 91 7 H 1S -0.00002 0.00004 0.00000 -0.00018 -0.00001 92 2S -0.00004 0.00230 0.00000 -0.00006 0.00029 93 8 Cl 1S 0.99600 -0.00001 0.00000 0.00000 0.00000 94 2S 0.01516 -0.00002 0.00000 -0.00008 0.00002 95 2PX 0.00004 -0.00004 0.00000 0.00003 0.00000 96 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 2PZ 0.00003 -0.00003 0.00000 0.00002 0.00000 98 3S -0.02103 -0.00001 0.00000 -0.00010 0.00005 99 3PX -0.00005 0.00035 0.00000 -0.00024 0.00000 100 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 101 3PZ -0.00003 0.00031 0.00000 -0.00015 -0.00002 102 4S 0.00160 0.00293 0.00000 0.00052 -0.00035 103 4PX 0.00004 0.00135 0.00000 0.00035 -0.00017 104 4PY 0.00000 0.00000 -0.00006 0.00000 0.00000 105 4PZ 0.00001 0.00122 0.00000 0.00022 -0.00005 106 5XX 0.00754 0.00006 0.00000 -0.00018 0.00001 107 5YY 0.00755 -0.00013 0.00000 -0.00013 0.00004 108 5ZZ 0.00754 -0.00008 0.00000 -0.00021 0.00005 109 5XY 0.00000 0.00000 -0.00008 0.00000 0.00000 110 5XZ -0.00001 0.00011 0.00000 0.00000 -0.00001 111 5YZ 0.00000 0.00000 0.00004 0.00000 0.00000 112 9 H 1S 0.00000 -0.00020 0.00019 0.00003 -0.00012 113 2S 0.00000 -0.00005 0.00240 0.00182 -0.00023 114 10 H 1S 0.00000 -0.00014 0.00003 0.00001 -0.00008 115 2S -0.00007 -0.00011 0.00136 0.00200 0.00026 116 11 H 1S 0.00000 -0.00003 -0.00010 -0.00009 -0.00010 117 2S -0.00002 0.00047 0.00013 -0.00012 0.00130 118 12 H 1S 0.00001 -0.00008 -0.00025 -0.00005 -0.00017 119 2S -0.00006 -0.00047 0.00000 -0.00007 0.00122 120 13 H 1S -0.00001 0.00014 0.00000 -0.00015 -0.00009 121 2S 0.00000 0.00008 0.00000 -0.00047 0.00228 122 14 H 1S 0.00000 0.00002 0.00000 -0.00002 -0.00010 123 2S 0.00001 -0.00015 0.00000 0.00069 0.00187 124 15 H 1S 0.00000 -0.00003 0.00009 -0.00009 -0.00010 125 2S -0.00002 0.00047 -0.00013 -0.00012 0.00130 126 16 H 1S 0.00001 -0.00008 0.00025 -0.00005 -0.00017 127 2S -0.00006 -0.00047 0.00000 -0.00007 0.00122 128 17 H 1S 0.00000 -0.00020 -0.00019 0.00003 -0.00012 129 2S 0.00000 -0.00005 -0.00240 0.00182 -0.00023 130 18 H 1S 0.00000 -0.00014 -0.00003 0.00001 -0.00008 131 2S -0.00007 -0.00011 -0.00135 0.00200 0.00026 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18271 -10.18258 -9.43681 -7.20034 -7.19117 1 1 C 1S 0.00000 0.00001 0.00007 0.00034 0.00000 2 2S 0.00000 0.00050 0.00103 0.00281 0.00000 3 2PX 0.00000 0.00007 0.00025 0.00035 0.00000 4 2PY -0.00020 0.00000 0.00000 0.00000 0.00007 5 2PZ 0.00000 -0.00020 0.00007 -0.00003 0.00000 6 3S 0.00000 -0.00241 -0.00298 -0.00796 0.00000 7 3PX 0.00000 -0.00133 -0.00215 -0.00089 0.00000 8 3PY 0.00034 0.00000 0.00000 0.00000 -0.00192 9 3PZ 0.00000 0.00100 0.00084 0.00372 0.00000 10 4XX 0.00000 0.00007 -0.00022 -0.00031 0.00000 11 4YY 0.00000 0.00016 0.00001 0.00043 0.00000 12 4ZZ 0.00000 0.00018 -0.00019 -0.00053 0.00000 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00007 -0.00044 -0.00125 0.00000 15 4YZ 0.00002 0.00000 0.00000 0.00000 0.00029 16 2 C 1S 0.00713 0.00570 -0.00010 -0.00015 0.00003 17 2S 0.00069 0.00008 -0.00054 -0.00082 0.00024 18 2PX 0.00003 -0.00012 -0.00001 -0.00013 -0.00005 19 2PY 0.00004 -0.00001 -0.00001 0.00012 0.00002 20 2PZ 0.00000 -0.00002 0.00024 0.00017 -0.00005 21 3S -0.00457 -0.00090 0.00240 0.00454 -0.00060 22 3PX -0.00166 -0.00045 -0.00098 -0.00139 0.00169 23 3PY -0.00055 0.00095 0.00123 0.00110 -0.00091 24 3PZ 0.00154 0.00074 -0.00149 -0.00204 0.00050 25 4XX 0.00016 -0.00003 -0.00010 -0.00004 -0.00013 26 4YY 0.00007 0.00000 -0.00002 -0.00012 -0.00004 27 4ZZ 0.00015 0.00004 -0.00015 -0.00020 0.00006 28 4XY -0.00005 0.00001 -0.00011 -0.00014 0.00008 29 4XZ -0.00013 -0.00010 0.00006 0.00013 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0.00236 0.00104 0.00093 114 10 H 1S -0.00001 -0.00004 -0.00033 -0.00042 -0.00018 115 2S -0.00004 0.00003 -0.00254 0.00232 0.00014 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 0.00000 -0.00006 -0.00001 118 12 H 1S 0.00000 0.00015 0.00005 0.00003 -0.00018 119 2S 0.00007 0.00107 0.00392 0.00195 0.00003 120 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00003 0.00000 0.00002 122 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00003 0.00000 -0.00006 -0.00001 126 16 H 1S 0.00000 0.00015 0.00005 0.00003 -0.00018 127 2S 0.00007 0.00107 0.00392 0.00195 0.00003 128 17 H 1S 0.00000 0.00003 0.00017 0.00005 0.00011 129 2S 0.00015 0.00020 0.00236 0.00104 0.00093 130 18 H 1S -0.00001 -0.00004 -0.00033 -0.00042 -0.00018 131 2S -0.00004 0.00003 -0.00254 0.00232 0.00014 106 107 108 109 110 106 5XX 0.00218 107 5YY 0.00009 0.00148 108 5ZZ 0.00020 -0.00003 0.00275 109 5XY 0.00000 0.00000 0.00000 0.00061 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00357 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00005 -0.00003 -0.00002 -0.00001 116 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 -0.00001 -0.00001 0.00000 0.00001 120 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 -0.00001 -0.00001 0.00000 0.00001 128 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00003 0.00005 -0.00003 -0.00002 -0.00001 111 112 113 114 115 111 5YZ 0.00066 112 9 H 1S 0.00000 0.21395 113 2S 0.00000 0.11382 0.16391 114 10 H 1S 0.00000 -0.00045 -0.00735 0.21388 115 2S -0.00001 -0.00632 -0.01879 0.10713 0.14206 116 11 H 1S 0.00000 -0.00001 -0.00070 -0.00001 -0.00036 117 2S 0.00000 -0.00063 -0.00336 -0.00033 -0.00146 118 12 H 1S 0.00000 0.00000 0.00042 -0.00001 -0.00054 119 2S 0.00000 0.00039 0.00476 -0.00060 -0.00255 120 13 H 1S 0.00000 0.00000 0.00037 0.00000 0.00000 121 2S 0.00000 0.00032 0.00414 0.00000 -0.00003 122 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00004 0.00000 -0.00014 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 -0.00003 0.00000 0.00001 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00009 0.00000 -0.00003 128 17 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000 129 2S 0.00000 0.00016 0.00248 0.00000 -0.00010 130 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00001 0.00000 -0.00010 0.00000 -0.00014 116 117 118 119 120 116 11 H 1S 0.21523 117 2S 0.11410 0.15617 118 12 H 1S -0.00047 -0.00721 0.21336 119 2S -0.00700 -0.02041 0.10728 0.14496 120 13 H 1S -0.00001 -0.00060 0.00000 0.00040 0.21481 121 2S -0.00067 -0.00320 0.00043 0.00476 0.11757 122 14 H 1S -0.00001 -0.00034 -0.00001 -0.00063 -0.00047 123 2S -0.00036 -0.00151 -0.00057 -0.00281 -0.00706 124 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2S 0.00000 -0.00015 0.00000 -0.00003 -0.00060 126 16 H 1S 0.00000 0.00000 0.00000 0.00026 0.00000 127 2S 0.00000 -0.00003 0.00026 0.00297 0.00040 128 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 -0.00003 0.00000 0.00009 0.00037 130 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00001 0.00000 -0.00003 0.00000 121 122 123 124 125 121 2S 0.17118 122 14 H 1S -0.00767 0.21513 123 2S -0.02159 0.11368 0.15520 124 15 H 1S -0.00067 -0.00001 -0.00036 0.21523 125 2S -0.00320 -0.00034 -0.00151 0.11410 0.15617 126 16 H 1S 0.00043 -0.00001 -0.00057 -0.00047 -0.00721 127 2S 0.00476 -0.00063 -0.00281 -0.00700 -0.02041 128 17 H 1S 0.00032 0.00000 0.00000 -0.00001 -0.00063 129 2S 0.00414 0.00000 -0.00004 -0.00070 -0.00336 130 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00033 131 2S -0.00003 0.00000 -0.00014 -0.00036 -0.00146 126 127 128 129 130 126 16 H 1S 0.21336 127 2S 0.10728 0.14496 128 17 H 1S 0.00000 0.00039 0.21395 129 2S 0.00042 0.00476 0.11382 0.16391 130 18 H 1S -0.00001 -0.00060 -0.00045 -0.00735 0.21388 131 2S -0.00054 -0.00255 -0.00632 -0.01879 0.10713 131 131 2S 0.14206 Gross orbital populations: 1 1 1 C 1S 1.99245 2 2S 0.69389 3 2PX 0.64838 4 2PY 0.73600 5 2PZ 0.61053 6 3S 0.64908 7 3PX 0.27370 8 3PY 0.26052 9 3PZ 0.30421 10 4XX -0.00193 11 4YY -0.00299 12 4ZZ 0.00282 13 4XY 0.01125 14 4XZ 0.01563 15 4YZ 0.00498 16 2 C 1S 1.99217 17 2S 0.68147 18 2PX 0.70507 19 2PY 0.69539 20 2PZ 0.70596 21 3S 0.59054 22 3PX 0.28220 23 3PY 0.28002 24 3PZ 0.29974 25 4XX -0.00349 26 4YY 0.00176 27 4ZZ 0.00255 28 4XY 0.01211 29 4XZ 0.01028 30 4YZ 0.00240 31 3 C 1S 1.99214 32 2S 0.67854 33 2PX 0.69966 34 2PY 0.70342 35 2PZ 0.70287 36 3S 0.59459 37 3PX 0.28231 38 3PY 0.28292 39 3PZ 0.29945 40 4XX -0.00386 41 4YY 0.00216 42 4ZZ 0.00208 43 4XY 0.01130 44 4XZ 0.01112 45 4YZ 0.00270 46 4 C 1S 1.99215 47 2S 0.67910 48 2PX 0.69887 49 2PY 0.68750 50 2PZ 0.71528 51 3S 0.59624 52 3PX 0.28912 53 3PY 0.24767 54 3PZ 0.32876 55 4XX -0.00196 56 4YY -0.00440 57 4ZZ 0.00560 58 4XY 0.00911 59 4XZ 0.01407 60 4YZ 0.00307 61 5 C 1S 1.99214 62 2S 0.67854 63 2PX 0.69965 64 2PY 0.70342 65 2PZ 0.70287 66 3S 0.59459 67 3PX 0.28231 68 3PY 0.28292 69 3PZ 0.29945 70 4XX -0.00386 71 4YY 0.00216 72 4ZZ 0.00208 73 4XY 0.01130 74 4XZ 0.01112 75 4YZ 0.00270 76 6 C 1S 1.99217 77 2S 0.68147 78 2PX 0.70507 79 2PY 0.69539 80 2PZ 0.70596 81 3S 0.59054 82 3PX 0.28220 83 3PY 0.28002 84 3PZ 0.29974 85 4XX -0.00349 86 4YY 0.00176 87 4ZZ 0.00255 88 4XY 0.01211 89 4XZ 0.01028 90 4YZ 0.00240 91 7 H 1S 0.53199 92 2S 0.28658 93 8 Cl 1S 1.99865 94 2S 1.98802 95 2PX 1.99046 96 2PY 1.99233 97 2PZ 1.99036 98 3S 1.45910 99 3PX 1.15894 100 3PY 1.31185 101 3PZ 1.12863 102 4S 0.54581 103 4PX 0.48710 104 4PY 0.65728 105 4PZ 0.43901 106 5XX -0.00995 107 5YY -0.02153 108 5ZZ -0.00684 109 5XY 0.00179 110 5XZ 0.01044 111 5YZ 0.00187 112 9 H 1S 0.52813 113 2S 0.33143 114 10 H 1S 0.52875 115 2S 0.31416 116 11 H 1S 0.53125 117 2S 0.33359 118 12 H 1S 0.52823 119 2S 0.31560 120 13 H 1S 0.53104 121 2S 0.34313 122 14 H 1S 0.53116 123 2S 0.33268 124 15 H 1S 0.53125 125 2S 0.33359 126 16 H 1S 0.52823 127 2S 0.31560 128 17 H 1S 0.52813 129 2S 0.33143 130 18 H 1S 0.52875 131 2S 0.31416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130084 0.349975 -0.041559 -0.013934 -0.041559 0.349975 2 C 0.349975 5.070633 0.378764 -0.042866 -0.016335 -0.040624 3 C -0.041559 0.378764 4.998604 0.381691 -0.040971 -0.016335 4 C -0.013934 -0.042866 0.381691 4.992536 0.381691 -0.042866 5 C -0.041559 -0.016335 -0.040971 0.381691 4.998604 0.378764 6 C 0.349975 -0.040624 -0.016335 -0.042866 0.378764 5.070633 7 H 0.373993 -0.040930 0.004744 -0.000103 0.004744 -0.040930 8 Cl 0.235543 -0.061637 -0.006440 -0.000331 -0.006440 -0.061637 9 H -0.035435 0.358493 -0.039494 -0.003534 -0.000710 -0.003101 10 H -0.035127 0.372906 -0.030979 0.004438 0.000053 0.004936 11 H 0.004923 -0.033461 0.370565 -0.032482 0.004682 0.000106 12 H -0.005915 -0.039052 0.377842 -0.037853 -0.003966 -0.000472 13 H -0.001054 -0.003875 -0.042730 0.372296 -0.042730 -0.003875 14 H 0.000160 0.004710 -0.032365 0.370928 -0.032365 0.004710 15 H 0.004923 0.000106 0.004682 -0.032482 0.370565 -0.033461 16 H -0.005915 -0.000472 -0.003966 -0.037852 0.377842 -0.039052 17 H -0.035435 -0.003101 -0.000710 -0.003534 -0.039494 0.358493 18 H -0.035127 0.004936 0.000053 0.004438 -0.030979 0.372906 7 8 9 10 11 12 1 C 0.373993 0.235543 -0.035435 -0.035127 0.004923 -0.005915 2 C -0.040930 -0.061637 0.358493 0.372906 -0.033461 -0.039052 3 C 0.004744 -0.006440 -0.039494 -0.030979 0.370565 0.377842 4 C -0.000103 -0.000331 -0.003534 0.004438 -0.032482 -0.037853 5 C 0.004744 -0.006440 -0.000710 0.000053 0.004682 -0.003966 6 C -0.040930 -0.061637 -0.003101 0.004936 0.000106 -0.000472 7 H 0.579568 -0.050481 -0.003197 -0.002703 -0.000126 0.000032 8 Cl -0.050481 17.050109 0.005543 -0.001598 -0.000100 0.008437 9 H -0.003197 0.005543 0.605492 -0.032912 -0.004704 0.005575 10 H -0.002703 -0.001598 -0.032912 0.570207 -0.002160 -0.003702 11 H -0.000126 -0.000100 -0.004704 -0.002160 0.599605 -0.035087 12 H 0.000032 0.008437 0.005575 -0.003702 -0.035087 0.572879 13 H -0.000063 0.000066 0.004821 -0.000033 -0.004484 0.005591 14 H 0.000011 -0.000017 -0.000042 -0.000147 -0.002217 -0.004017 15 H -0.000126 -0.000100 -0.000034 0.000010 -0.000158 -0.000033 16 H 0.000032 0.008437 0.000091 -0.000026 -0.000033 0.003498 17 H -0.003197 0.005543 0.002808 -0.000096 -0.000034 0.000091 18 H -0.002703 -0.001598 -0.000096 -0.000149 0.000010 -0.000026 13 14 15 16 17 18 1 C -0.001054 0.000160 0.004923 -0.005915 -0.035435 -0.035127 2 C -0.003875 0.004710 0.000106 -0.000472 -0.003101 0.004936 3 C -0.042730 -0.032365 0.004682 -0.003966 -0.000710 0.000053 4 C 0.372296 0.370928 -0.032482 -0.037852 -0.003534 0.004438 5 C -0.042730 -0.032365 0.370565 0.377842 -0.039494 -0.030979 6 C -0.003875 0.004710 -0.033461 -0.039052 0.358493 0.372906 7 H -0.000063 0.000011 -0.000126 0.000032 -0.003197 -0.002703 8 Cl 0.000066 -0.000017 -0.000100 0.008437 0.005543 -0.001598 9 H 0.004821 -0.000042 -0.000034 0.000091 0.002808 -0.000096 10 H -0.000033 -0.000147 0.000010 -0.000026 -0.000096 -0.000149 11 H -0.004484 -0.002217 -0.000158 -0.000033 -0.000034 0.000010 12 H 0.005591 -0.004017 -0.000033 0.003498 0.000091 -0.000026 13 H 0.621128 -0.036780 -0.004484 0.005591 0.004821 -0.000033 14 H -0.036780 0.597688 -0.002217 -0.004017 -0.000042 -0.000147 15 H -0.004484 -0.002217 0.599605 -0.035087 -0.004704 -0.002160 16 H 0.005591 -0.004017 -0.035087 0.572879 0.005575 -0.003702 17 H 0.004821 -0.000042 -0.004704 0.005575 0.605492 -0.032912 18 H -0.000033 -0.000147 -0.002160 -0.003702 -0.032912 0.570207 Mulliken atomic charges: 1 1 C -0.198515 2 C -0.258171 3 C -0.261395 4 C -0.260181 5 C -0.261396 6 C -0.258171 7 H 0.181435 8 Cl -0.123304 9 H 0.140436 10 H 0.157082 11 H 0.135156 12 H 0.156178 13 H 0.125824 14 H 0.136168 15 H 0.135156 16 H 0.156178 17 H 0.140436 18 H 0.157082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017079 2 C 0.039347 3 C 0.029939 4 C 0.001811 5 C 0.029939 6 C 0.039347 7 H 0.000000 8 Cl -0.123304 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.457325 2 C 0.051146 3 C 0.098669 4 C 0.124861 5 C 0.098669 6 C 0.051145 7 H -0.071920 8 Cl -0.400700 9 H -0.044285 10 H -0.030498 11 H -0.052360 12 H -0.022318 13 H -0.054997 14 H -0.055276 15 H -0.052360 16 H -0.022318 17 H -0.044285 18 H -0.030498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.385405 2 C -0.023638 3 C 0.023991 4 C 0.014588 5 C 0.023991 6 C -0.023638 7 H 0.000000 8 Cl -0.400700 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.5164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8259 Y= 0.0000 Z= 1.4429 Tot= 2.3272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7094 YY= -50.2923 ZZ= -49.7483 XY= 0.0000 XZ= -1.6092 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1261 YY= 1.2910 ZZ= 1.8350 XY= 0.0000 XZ= -1.6092 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1327 YYY= 0.0000 ZZZ= -0.4274 XYY= -1.6800 XXY= 0.0000 XXZ= 0.8444 XZZ= -3.3225 YZZ= 0.0000 YYZ= 0.2608 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.4238 YYYY= -359.7156 ZZZZ= -212.2488 XXXY= 0.0000 XXXZ= 3.9547 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.4777 ZZZY= 0.0000 XXYY= -171.8876 XXZZ= -140.9488 YYZZ= -99.0591 XXYZ= 0.0000 YYXZ= 0.3543 ZZXY= 0.0000 N-N= 3.872107987191D+02 E-N=-2.411816846032D+03 KE= 6.916805012136D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.52039 136.90707 2 (A)--O -10.24753 15.89003 3 (A)--O -10.19308 15.88575 4 (A)--O -10.19307 15.88409 5 (A)--O -10.18288 15.88139 6 (A)--O -10.18271 15.88634 7 (A)--O -10.18258 15.88852 8 (A)--O -9.43681 21.54717 9 (A)--O -7.20034 20.53439 10 (A)--O -7.19117 20.55267 11 (A)--O -7.19111 20.55197 12 (A)--O -0.86193 1.76333 13 (A)--O -0.79901 2.03895 14 (A)--O -0.74831 1.39454 15 (A)--O -0.72839 1.86729 16 (A)--O -0.61777 1.36685 17 (A)--O -0.60849 1.44983 18 (A)--O -0.54235 1.34058 19 (A)--O -0.49352 0.93492 20 (A)--O -0.45473 1.09155 21 (A)--O -0.44777 1.00180 22 (A)--O -0.43643 1.24546 23 (A)--O -0.39730 1.19809 24 (A)--O -0.39161 1.31360 25 (A)--O -0.38457 1.17357 26 (A)--O -0.35725 1.61810 27 (A)--O -0.35091 1.16540 28 (A)--O -0.32589 1.30167 29 (A)--O -0.31468 1.41207 30 (A)--O -0.31413 1.42885 31 (A)--O -0.28492 2.18010 32 (A)--O -0.28287 2.14436 33 (A)--V 0.02756 2.11724 34 (A)--V 0.07620 0.90695 35 (A)--V 0.11047 0.88227 36 (A)--V 0.13496 1.01046 37 (A)--V 0.13851 1.00727 38 (A)--V 0.15293 0.94596 39 (A)--V 0.16189 1.20773 40 (A)--V 0.16273 1.24421 41 (A)--V 0.17315 1.18714 42 (A)--V 0.17622 1.12040 43 (A)--V 0.17709 1.04689 44 (A)--V 0.18423 1.14466 45 (A)--V 0.21754 1.42207 46 (A)--V 0.22257 1.29430 47 (A)--V 0.24795 1.71204 48 (A)--V 0.25713 1.45657 49 (A)--V 0.25990 1.50596 50 (A)--V 0.28321 1.49515 51 (A)--V 0.40950 2.21937 52 (A)--V 0.44252 2.35870 53 (A)--V 0.48326 2.53069 54 (A)--V 0.48512 2.57255 55 (A)--V 0.50383 1.72803 56 (A)--V 0.52567 1.80301 57 (A)--V 0.54547 1.83940 58 (A)--V 0.55337 1.81629 59 (A)--V 0.56946 2.17951 60 (A)--V 0.58216 1.83805 61 (A)--V 0.59846 2.19561 62 (A)--V 0.62535 2.63457 63 (A)--V 0.64730 2.71639 64 (A)--V 0.68681 2.55414 65 (A)--V 0.70414 2.66403 66 (A)--V 0.72313 2.55092 67 (A)--V 0.73909 2.72747 68 (A)--V 0.74577 2.39600 69 (A)--V 0.77875 2.26975 70 (A)--V 0.79325 2.36435 71 (A)--V 0.84455 2.63808 72 (A)--V 0.85277 2.59775 73 (A)--V 0.86916 2.66349 74 (A)--V 0.87846 2.64801 75 (A)--V 0.89324 2.49125 76 (A)--V 0.89765 2.39705 77 (A)--V 0.90313 2.54161 78 (A)--V 0.90544 2.58748 79 (A)--V 0.94300 2.64943 80 (A)--V 0.95438 2.69425 81 (A)--V 0.95704 2.56590 82 (A)--V 0.97117 2.70701 83 (A)--V 0.98846 2.44018 84 (A)--V 1.00367 2.35438 85 (A)--V 1.05347 2.67897 86 (A)--V 1.07368 2.25948 87 (A)--V 1.08786 2.75089 88 (A)--V 1.16029 2.20728 89 (A)--V 1.22809 2.62434 90 (A)--V 1.36110 2.56793 91 (A)--V 1.39778 2.52974 92 (A)--V 1.41097 2.60368 93 (A)--V 1.43066 2.63119 94 (A)--V 1.54895 2.67226 95 (A)--V 1.55575 2.55487 96 (A)--V 1.68341 2.81537 97 (A)--V 1.69138 2.77860 98 (A)--V 1.71814 3.06438 99 (A)--V 1.73294 2.91003 100 (A)--V 1.87238 3.31026 101 (A)--V 1.87645 3.37371 102 (A)--V 1.88347 3.39561 103 (A)--V 1.90956 3.11499 104 (A)--V 1.93952 3.26049 105 (A)--V 1.98157 3.33705 106 (A)--V 2.00715 3.43845 107 (A)--V 2.02703 3.29302 108 (A)--V 2.09914 3.38943 109 (A)--V 2.13103 3.50277 110 (A)--V 2.13240 3.56916 111 (A)--V 2.22640 3.68832 112 (A)--V 2.26397 3.65644 113 (A)--V 2.34122 3.73394 114 (A)--V 2.34151 3.65854 115 (A)--V 2.35880 3.67737 116 (A)--V 2.37408 3.73997 117 (A)--V 2.38174 3.84033 118 (A)--V 2.39698 3.78894 119 (A)--V 2.58757 4.17987 120 (A)--V 2.59779 4.17482 121 (A)--V 2.67037 4.11782 122 (A)--V 2.68228 4.27869 123 (A)--V 2.68588 4.27679 124 (A)--V 2.77117 4.36511 125 (A)--V 4.09437 10.44481 126 (A)--V 4.21521 11.44299 127 (A)--V 4.24406 10.36937 128 (A)--V 4.33527 13.52936 129 (A)--V 4.53718 10.61121 130 (A)--V 4.53781 10.37405 131 (A)--V 4.54488 10.61411 Total kinetic energy from orbitals= 6.916805012136D+02 Exact polarizability: 76.270 0.000 67.132 4.081 0.000 66.618 Approx polarizability: 102.584 0.000 89.137 12.844 0.000 101.546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005317 -0.000010200 -0.000002810 2 6 0.000000789 -0.000008543 -0.000007167 3 6 -0.000000186 0.000006376 0.000006119 4 6 -0.000008778 0.000005501 -0.000001092 5 6 0.000001538 0.000008475 0.000002279 6 6 -0.000000900 -0.000010713 -0.000002828 7 1 0.000007327 -0.000017838 -0.000005989 8 17 0.000020823 -0.000005581 0.000005832 9 1 -0.000006485 -0.000007878 -0.000007208 10 1 0.000006055 -0.000008093 -0.000002042 11 1 -0.000007009 0.000008162 0.000003733 12 1 0.000005251 0.000011327 0.000006568 13 1 -0.000015397 0.000005116 -0.000003831 14 1 -0.000006277 0.000020135 0.000007597 15 1 -0.000005509 0.000009998 0.000000247 16 1 0.000004398 0.000010396 0.000008516 17 1 -0.000006750 -0.000008242 -0.000006476 18 1 0.000005793 -0.000008398 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020823 RMS 0.000008079 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) -0.000010( 19) -0.000003( 37) 2 C 0.000001( 2) -0.000009( 20) -0.000007( 38) 3 C 0.000000( 3) 0.000006( 21) 0.000006( 39) 4 C -0.000009( 4) 0.000006( 22) -0.000001( 40) 5 C 0.000002( 5) 0.000008( 23) 0.000002( 41) 6 C -0.000001( 6) -0.000011( 24) -0.000003( 42) 7 H 0.000007( 7) -0.000018( 25) -0.000006( 43) 8 Cl 0.000021( 8) -0.000006( 26) 0.000006( 44) 9 H -0.000006( 9) -0.000008( 27) -0.000007( 45) 10 H 0.000006( 10) -0.000008( 28) -0.000002( 46) 11 H -0.000007( 11) 0.000008( 29) 0.000004( 47) 12 H 0.000005( 12) 0.000011( 30) 0.000007( 48) 13 H -0.000015( 13) 0.000005( 31) -0.000004( 49) 14 H -0.000006( 14) 0.000020( 32) 0.000008( 50) 15 H -0.000006( 15) 0.000010( 33) 0.000000( 51) 16 H 0.000004( 16) 0.000010( 34) 0.000009( 52) 17 H -0.000007( 17) -0.000008( 35) -0.000006( 53) 18 H 0.000006( 18) -0.000008( 36) -0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000020823 RMS 0.000008079 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987191 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) = -695.478084391 A.U. after 9 cycles Convg = 0.4393D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.51686 -10.24592 -10.19369 -10.19368 -10.18791 Alpha occ. eigenvalues -- -10.18584 -10.18582 -9.43326 -7.19685 -7.18758 Alpha occ. eigenvalues -- -7.18752 -0.86119 -0.79954 -0.75003 -0.72896 Alpha occ. eigenvalues -- -0.61966 -0.61043 -0.54376 -0.49468 -0.45627 Alpha occ. eigenvalues -- -0.44912 -0.43803 -0.39928 -0.39300 -0.38651 Alpha occ. eigenvalues -- -0.35753 -0.35279 -0.32784 -0.31691 -0.31609 Alpha occ. eigenvalues -- -0.28191 -0.27992 Alpha virt. eigenvalues -- 0.03016 0.07406 0.10810 0.13208 0.13596 Alpha virt. eigenvalues -- 0.15186 0.15864 0.16209 0.17137 0.17195 Alpha virt. eigenvalues -- 0.17504 0.18191 0.21601 0.22087 0.24591 Alpha virt. eigenvalues -- 0.25562 0.25729 0.28055 0.41310 0.44598 Alpha virt. eigenvalues -- 0.48633 0.48754 0.50270 0.52329 0.54384 Alpha virt. eigenvalues -- 0.55146 0.56870 0.58218 0.59877 0.62365 Alpha virt. eigenvalues -- 0.64351 0.68574 0.70282 0.72205 0.73666 Alpha virt. eigenvalues -- 0.74478 0.77768 0.79271 0.84393 0.85036 Alpha virt. eigenvalues -- 0.86813 0.87620 0.89247 0.89665 0.90221 Alpha virt. eigenvalues -- 0.90451 0.94187 0.95062 0.95765 0.96933 Alpha virt. eigenvalues -- 0.98795 1.00181 1.05611 1.07202 1.08868 Alpha virt. eigenvalues -- 1.15851 1.22783 1.35929 1.39625 1.41013 Alpha virt. eigenvalues -- 1.42927 1.54700 1.55419 1.68175 1.68945 Alpha virt. eigenvalues -- 1.71648 1.73139 1.87152 1.87453 1.88177 Alpha virt. eigenvalues -- 1.90732 1.93768 1.97991 2.00439 2.02513 Alpha virt. eigenvalues -- 2.09761 2.12919 2.13099 2.22560 2.26230 Alpha virt. eigenvalues -- 2.33902 2.33953 2.35672 2.37220 2.38034 Alpha virt. eigenvalues -- 2.39399 2.58559 2.59597 2.66867 2.68042 Alpha virt. eigenvalues -- 2.68392 2.76923 4.09345 4.21374 4.24223 Alpha virt. eigenvalues -- 4.33762 4.53526 4.53654 4.54249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126460 0.349293 -0.041179 -0.013967 -0.041179 0.349293 2 C 0.349293 5.070783 0.378910 -0.042847 -0.016525 -0.040415 3 C -0.041179 0.378910 4.999381 0.381683 -0.040770 -0.016525 4 C -0.013967 -0.042847 0.381683 4.996682 0.381683 -0.042847 5 C -0.041179 -0.016525 -0.040770 0.381683 4.999381 0.378910 6 C 0.349293 -0.040415 -0.016525 -0.042847 0.378910 5.070783 7 H 0.375084 -0.040951 0.004762 -0.000096 0.004762 -0.040951 8 Cl 0.239168 -0.061579 -0.006571 -0.000400 -0.006571 -0.061579 9 H -0.035491 0.356974 -0.040251 -0.003735 -0.000693 -0.003045 10 H -0.034417 0.374093 -0.030935 0.004435 0.000051 0.004932 11 H 0.004931 -0.033657 0.369052 -0.033188 0.004711 0.000103 12 H -0.005681 -0.038508 0.378255 -0.037824 -0.003890 -0.000501 13 H -0.001076 -0.003814 -0.042910 0.370162 -0.042910 -0.003814 14 H 0.000147 0.004739 -0.032583 0.369074 -0.032582 0.004739 15 H 0.004931 0.000103 0.004711 -0.033188 0.369052 -0.033657 16 H -0.005681 -0.000501 -0.003890 -0.037824 0.378255 -0.038508 17 H -0.035491 -0.003045 -0.000693 -0.003735 -0.040251 0.356974 18 H -0.034417 0.004932 0.000051 0.004435 -0.030935 0.374093 7 8 9 10 11 12 1 C 0.375084 0.239168 -0.035491 -0.034417 0.004931 -0.005681 2 C -0.040951 -0.061579 0.356974 0.374093 -0.033657 -0.038508 3 C 0.004762 -0.006571 -0.040251 -0.030935 0.369052 0.378255 4 C -0.000096 -0.000400 -0.003735 0.004435 -0.033188 -0.037824 5 C 0.004762 -0.006571 -0.000693 0.000051 0.004711 -0.003890 6 C -0.040951 -0.061579 -0.003045 0.004932 0.000103 -0.000501 7 H 0.572543 -0.049683 -0.003178 -0.002714 -0.000126 0.000038 8 Cl -0.049683 17.034035 0.005540 -0.001547 -0.000087 0.008751 9 H -0.003178 0.005540 0.612107 -0.032812 -0.004727 0.005603 10 H -0.002714 -0.001547 -0.032812 0.563150 -0.002171 -0.003688 11 H -0.000126 -0.000087 -0.004727 -0.002171 0.608166 -0.035259 12 H 0.000038 0.008751 0.005603 -0.003688 -0.035259 0.568363 13 H -0.000064 0.000064 0.004907 -0.000035 -0.004557 0.005629 14 H 0.000011 -0.000017 -0.000043 -0.000147 -0.002223 -0.004052 15 H -0.000126 -0.000087 -0.000034 0.000010 -0.000162 -0.000031 16 H 0.000038 0.008751 0.000089 -0.000027 -0.000031 0.003433 17 H -0.003178 0.005540 0.002849 -0.000100 -0.000034 0.000089 18 H -0.002714 -0.001547 -0.000100 -0.000145 0.000010 -0.000027 13 14 15 16 17 18 1 C -0.001076 0.000147 0.004931 -0.005681 -0.035491 -0.034417 2 C -0.003814 0.004739 0.000103 -0.000501 -0.003045 0.004932 3 C -0.042910 -0.032583 0.004711 -0.003890 -0.000693 0.000051 4 C 0.370162 0.369074 -0.033188 -0.037824 -0.003735 0.004435 5 C -0.042910 -0.032582 0.369052 0.378255 -0.040251 -0.030935 6 C -0.003814 0.004739 -0.033657 -0.038508 0.356974 0.374093 7 H -0.000064 0.000011 -0.000126 0.000038 -0.003178 -0.002714 8 Cl 0.000064 -0.000017 -0.000087 0.008751 0.005540 -0.001547 9 H 0.004907 -0.000043 -0.000034 0.000089 0.002849 -0.000100 10 H -0.000035 -0.000147 0.000010 -0.000027 -0.000100 -0.000145 11 H -0.004557 -0.002223 -0.000162 -0.000031 -0.000034 0.000010 12 H 0.005629 -0.004052 -0.000031 0.003433 0.000089 -0.000027 13 H 0.631273 -0.038203 -0.004557 0.005629 0.004907 -0.000035 14 H -0.038203 0.608487 -0.002223 -0.004052 -0.000043 -0.000147 15 H -0.004557 -0.002223 0.608166 -0.035259 -0.004727 -0.002171 16 H 0.005629 -0.004052 -0.035259 0.568363 0.005603 -0.003688 17 H 0.004907 -0.000043 -0.004727 0.005603 0.612107 -0.032812 18 H -0.000035 -0.000147 -0.002171 -0.003688 -0.032812 0.563150 Mulliken atomic charges: 1 1 C -0.200730 2 C -0.257985 3 C -0.260498 4 C -0.258503 5 C -0.260498 6 C -0.257985 7 H 0.186540 8 Cl -0.112181 9 H 0.136040 10 H 0.162068 11 H 0.129248 12 H 0.159300 13 H 0.119404 14 H 0.129122 15 H 0.129248 16 H 0.159300 17 H 0.136040 18 H 0.162068 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014189 2 C 0.040124 3 C 0.028050 4 C -0.009977 5 C 0.028050 6 C 0.040124 7 H 0.000000 8 Cl -0.112181 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.449569 2 C 0.052432 3 C 0.098773 4 C 0.128940 5 C 0.098773 6 C 0.052432 7 H -0.066608 8 Cl -0.388158 9 H -0.048061 10 H -0.026454 11 H -0.057439 12 H -0.019616 13 H -0.060629 14 H -0.062385 15 H -0.057439 16 H -0.019616 17 H -0.048061 18 H -0.026454 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.382961 2 C -0.022083 3 C 0.021718 4 C 0.005926 5 C 0.021718 6 C -0.022083 7 H 0.000000 8 Cl -0.388158 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.6755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4594 Y= 0.0000 Z= 1.4233 Tot= 2.0385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8820 YY= -50.3261 ZZ= -49.7558 XY= 0.0000 XZ= -1.5693 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2273 YY= 1.3285 ZZ= 1.8988 XY= 0.0000 XZ= -1.5693 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4718 YYY= 0.0000 ZZZ= -0.5105 XYY= -2.3732 XXY= 0.0000 XXZ= 0.8989 XZZ= -3.8824 YZZ= 0.0000 YYZ= 0.2843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.3086 YYYY= -359.9971 ZZZZ= -212.3338 XXXY= 0.0000 XXXZ= 4.9612 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.4623 ZZZY= 0.0000 XXYY= -172.6358 XXZZ= -141.2114 YYZZ= -99.1000 XXYZ= 0.0000 YYXZ= 0.3202 ZZXY= 0.0000 N-N= 3.872107987191D+02 E-N=-2.411786324571D+03 KE= 6.916799362867D+02 Exact polarizability: 76.343 0.000 67.151 4.093 0.000 66.660 Approx polarizability: 102.715 0.000 89.157 12.913 0.000 101.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220316 -0.000000139 -0.000939628 2 6 -0.000092140 0.000023677 0.000147655 3 6 -0.000195151 0.000007606 0.000019412 4 6 -0.000261041 0.000000201 -0.000116767 5 6 -0.000194989 -0.000007844 0.000019393 6 6 -0.000092061 -0.000023545 0.000147583 7 1 0.000172090 -0.000000029 -0.000039534 8 17 0.001003876 -0.000000012 0.000532098 9 1 0.000092964 -0.000092656 0.000095388 10 1 0.000066901 0.000133808 -0.000075693 11 1 0.000116945 -0.000176885 -0.000023701 12 1 0.000032613 0.000065278 0.000102774 13 1 0.000077446 0.000000027 0.000289254 14 1 0.000183338 0.000000026 -0.000257052 15 1 0.000117013 0.000176926 -0.000023705 16 1 0.000032634 -0.000065302 0.000102845 17 1 0.000092988 0.000092645 0.000095360 18 1 0.000066892 -0.000133783 -0.000075682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220316 RMS 0.000283355 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987191 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) = -695.480799380 A.U. after 9 cycles Convg = 0.4366D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52395 -10.24917 -10.19249 -10.19248 -10.17960 Alpha occ. eigenvalues -- -10.17960 -10.17764 -9.44039 -7.20386 -7.19480 Alpha occ. eigenvalues -- -7.19473 -0.86288 -0.79850 -0.74664 -0.72771 Alpha occ. eigenvalues -- -0.61588 -0.60666 -0.54090 -0.49249 -0.45352 Alpha occ. eigenvalues -- -0.44649 -0.43468 -0.39526 -0.39032 -0.38263 Alpha occ. eigenvalues -- -0.35717 -0.34905 -0.32382 -0.31240 -0.31228 Alpha occ. eigenvalues -- -0.28772 -0.28557 Alpha virt. eigenvalues -- 0.02489 0.07788 0.11263 0.13750 0.14080 Alpha virt. eigenvalues -- 0.15364 0.16345 0.16520 0.17494 0.17874 Alpha virt. eigenvalues -- 0.18164 0.18652 0.21926 0.22439 0.25004 Alpha virt. eigenvalues -- 0.25855 0.26260 0.28603 0.40551 0.43930 Alpha virt. eigenvalues -- 0.48013 0.48232 0.50505 0.52801 0.54705 Alpha virt. eigenvalues -- 0.55513 0.57023 0.58245 0.59827 0.62702 Alpha virt. eigenvalues -- 0.65110 0.68783 0.70539 0.72424 0.74168 Alpha virt. eigenvalues -- 0.74673 0.77982 0.79371 0.84473 0.85517 Alpha virt. eigenvalues -- 0.87023 0.88035 0.89283 0.89967 0.90254 Alpha virt. eigenvalues -- 0.90811 0.94389 0.95642 0.95854 0.97320 Alpha virt. eigenvalues -- 0.98906 1.00573 1.05082 1.07536 1.08711 Alpha virt. eigenvalues -- 1.16208 1.22838 1.36290 1.39928 1.41182 Alpha virt. eigenvalues -- 1.43203 1.55091 1.55729 1.68511 1.69326 Alpha virt. eigenvalues -- 1.71980 1.73448 1.87318 1.87838 1.88519 Alpha virt. eigenvalues -- 1.91175 1.94135 1.98325 2.00993 2.02890 Alpha virt. eigenvalues -- 2.10067 2.13286 2.13380 2.22718 2.26560 Alpha virt. eigenvalues -- 2.34328 2.34346 2.36086 2.37597 2.38323 Alpha virt. eigenvalues -- 2.40005 2.58948 2.59959 2.67212 2.68406 Alpha virt. eigenvalues -- 2.68784 2.77318 4.09517 4.21665 4.24586 Alpha virt. eigenvalues -- 4.33300 4.53815 4.53909 4.54817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134296 0.350512 -0.041932 -0.013907 -0.041932 0.350512 2 C 0.350512 5.070936 0.378456 -0.042872 -0.016164 -0.040820 3 C -0.041932 0.378456 4.998212 0.381591 -0.041163 -0.016164 4 C -0.013907 -0.042872 0.381591 4.988852 0.381591 -0.042872 5 C -0.041932 -0.016164 -0.041163 0.381591 4.998212 0.378456 6 C 0.350512 -0.040820 -0.016164 -0.042872 0.378456 5.070936 7 H 0.372807 -0.040914 0.004727 -0.000112 0.004727 -0.040915 8 Cl 0.231722 -0.061700 -0.006302 -0.000264 -0.006302 -0.061700 9 H -0.035369 0.359921 -0.038743 -0.003338 -0.000726 -0.003158 10 H -0.035849 0.371649 -0.031019 0.004442 0.000056 0.004943 11 H 0.004915 -0.033262 0.371985 -0.031787 0.004655 0.000108 12 H -0.006149 -0.039605 0.377369 -0.037880 -0.004044 -0.000445 13 H -0.001034 -0.003930 -0.042551 0.374307 -0.042551 -0.003930 14 H 0.000172 0.004680 -0.032145 0.372637 -0.032145 0.004679 15 H 0.004915 0.000108 0.004655 -0.031787 0.371985 -0.033262 16 H -0.006149 -0.000445 -0.004044 -0.037880 0.377369 -0.039605 17 H -0.035369 -0.003158 -0.000726 -0.003338 -0.038743 0.359921 18 H -0.035849 0.004943 0.000056 0.004442 -0.031019 0.371649 7 8 9 10 11 12 1 C 0.372807 0.231722 -0.035369 -0.035849 0.004915 -0.006149 2 C -0.040914 -0.061700 0.359921 0.371649 -0.033262 -0.039605 3 C 0.004727 -0.006302 -0.038743 -0.031019 0.371985 0.377369 4 C -0.000112 -0.000264 -0.003338 0.004442 -0.031787 -0.037880 5 C 0.004727 -0.006302 -0.000726 0.000056 0.004655 -0.004044 6 C -0.040915 -0.061700 -0.003158 0.004943 0.000108 -0.000445 7 H 0.586723 -0.051283 -0.003214 -0.002694 -0.000127 0.000026 8 Cl -0.051283 17.066330 0.005547 -0.001651 -0.000112 0.008136 9 H -0.003214 0.005547 0.598960 -0.033015 -0.004681 0.005550 10 H -0.002694 -0.001651 -0.033015 0.577361 -0.002149 -0.003718 11 H -0.000127 -0.000112 -0.004681 -0.002149 0.591165 -0.034913 12 H 0.000026 0.008136 0.005550 -0.003718 -0.034913 0.577451 13 H -0.000062 0.000069 0.004740 -0.000031 -0.004414 0.005554 14 H 0.000011 -0.000017 -0.000040 -0.000147 -0.002211 -0.003981 15 H -0.000127 -0.000112 -0.000034 0.000010 -0.000154 -0.000035 16 H 0.000026 0.008136 0.000092 -0.000025 -0.000035 0.003565 17 H -0.003214 0.005547 0.002768 -0.000092 -0.000034 0.000092 18 H -0.002694 -0.001651 -0.000092 -0.000153 0.000010 -0.000025 13 14 15 16 17 18 1 C -0.001034 0.000172 0.004915 -0.006149 -0.035369 -0.035849 2 C -0.003930 0.004680 0.000108 -0.000445 -0.003158 0.004943 3 C -0.042551 -0.032145 0.004655 -0.004044 -0.000726 0.000056 4 C 0.374307 0.372637 -0.031787 -0.037880 -0.003338 0.004442 5 C -0.042551 -0.032145 0.371985 0.377369 -0.038743 -0.031019 6 C -0.003930 0.004679 -0.033262 -0.039605 0.359921 0.371649 7 H -0.000062 0.000011 -0.000127 0.000026 -0.003214 -0.002694 8 Cl 0.000069 -0.000017 -0.000112 0.008136 0.005547 -0.001651 9 H 0.004740 -0.000040 -0.000034 0.000092 0.002768 -0.000092 10 H -0.000031 -0.000147 0.000010 -0.000025 -0.000092 -0.000153 11 H -0.004414 -0.002211 -0.000154 -0.000035 -0.000034 0.000010 12 H 0.005554 -0.003981 -0.000035 0.003565 0.000092 -0.000025 13 H 0.611154 -0.035384 -0.004414 0.005554 0.004740 -0.000031 14 H -0.035384 0.587098 -0.002211 -0.003981 -0.000040 -0.000147 15 H -0.004414 -0.002211 0.591165 -0.034914 -0.004681 -0.002149 16 H 0.005554 -0.003981 -0.034914 0.577451 0.005550 -0.003718 17 H 0.004740 -0.000040 -0.004681 0.005550 0.598960 -0.033015 18 H -0.000031 -0.000147 -0.002149 -0.003718 -0.033015 0.577361 Mulliken atomic charges: 1 1 C -0.196312 2 C -0.258334 3 C -0.262262 4 C -0.261822 5 C -0.262262 6 C -0.258334 7 H 0.176308 8 Cl -0.134394 9 H 0.144832 10 H 0.152083 11 H 0.141044 12 H 0.153054 13 H 0.132214 14 H 0.143173 15 H 0.141044 16 H 0.153054 17 H 0.144832 18 H 0.152083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020003 2 C 0.038580 3 C 0.031836 4 C 0.013565 5 C 0.031836 6 C 0.038580 7 H 0.000000 8 Cl -0.134394 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.465117 2 C 0.049786 3 C 0.098587 4 C 0.120753 5 C 0.098587 6 C 0.049786 7 H -0.077254 8 Cl -0.413209 9 H -0.040497 10 H -0.034535 11 H -0.047286 12 H -0.024977 13 H -0.049376 14 H -0.048187 15 H -0.047286 16 H -0.024977 17 H -0.040497 18 H -0.034535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.387863 2 C -0.025246 3 C 0.026324 4 C 0.023190 5 C 0.026324 6 C -0.025246 7 H 0.000000 8 Cl -0.413209 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.3613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1921 Y= 0.0000 Z= 1.4625 Tot= 2.6352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5396 YY= -50.2595 ZZ= -49.7423 XY= 0.0000 XZ= -1.6490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0258 YY= 1.2543 ZZ= 1.7715 XY= 0.0000 XZ= -1.6490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7310 YYY= 0.0000 ZZZ= -0.3447 XYY= -0.9880 XXY= 0.0000 XXZ= 0.7905 XZZ= -2.7635 YZZ= 0.0000 YYZ= 0.2373 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.5799 YYYY= -359.4480 ZZZZ= -212.1742 XXXY= 0.0000 XXXZ= 2.9509 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.4952 ZZZY= 0.0000 XXYY= -171.1475 XXZZ= -140.6965 YYZZ= -99.0206 XXYZ= 0.0000 YYXZ= 0.3891 ZZXY= 0.0000 N-N= 3.872107987191D+02 E-N=-2.411846665981D+03 KE= 6.916810012097D+02 Exact polarizability: 76.206 0.000 67.114 4.067 0.000 66.579 Approx polarizability: 102.477 0.000 89.129 12.773 0.000 101.447 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001229747 -0.000000139 0.000929344 2 6 0.000068987 -0.000014428 -0.000161350 3 6 0.000212324 -0.000009522 -0.000013759 4 6 0.000248006 0.000000200 0.000140582 5 6 0.000212485 0.000009283 -0.000013777 6 6 0.000069066 0.000014561 -0.000161422 7 1 -0.000211939 -0.000000029 0.000013369 8 17 -0.001023365 -0.000000012 -0.000587302 9 1 -0.000107266 0.000093351 -0.000089103 10 1 -0.000085334 -0.000137564 0.000057531 11 1 -0.000094848 0.000166829 0.000044322 12 1 -0.000013669 -0.000062355 -0.000100283 13 1 -0.000071280 0.000000027 -0.000250359 14 1 -0.000131900 0.000000026 0.000279690 15 1 -0.000094781 -0.000166788 0.000044318 16 1 -0.000013648 0.000062332 -0.000100212 17 1 -0.000107242 -0.000093362 -0.000089130 18 1 -0.000085343 0.000137589 0.000057541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229747 RMS 0.000286483 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987229 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) = -695.479425566 A.U. after 8 cycles Convg = 0.5415D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52040 -10.24754 -10.19593 -10.19024 -10.18560 Alpha occ. eigenvalues -- -10.18277 -10.17983 -9.43682 -7.20035 -7.19118 Alpha occ. eigenvalues -- -7.19112 -0.86196 -0.79907 -0.74828 -0.72841 Alpha occ. eigenvalues -- -0.61782 -0.60848 -0.54235 -0.49358 -0.45513 Alpha occ. eigenvalues -- -0.44741 -0.43649 -0.39740 -0.39156 -0.38456 Alpha occ. eigenvalues -- -0.35725 -0.35107 -0.32571 -0.31478 -0.31391 Alpha occ. eigenvalues -- -0.28492 -0.28286 Alpha virt. eigenvalues -- 0.02754 0.07595 0.11027 0.13495 0.13820 Alpha virt. eigenvalues -- 0.15226 0.16142 0.16346 0.17329 0.17642 Alpha virt. eigenvalues -- 0.17660 0.18503 0.21760 0.22276 0.24798 Alpha virt. eigenvalues -- 0.25708 0.25992 0.28337 0.40945 0.44250 Alpha virt. eigenvalues -- 0.48325 0.48516 0.50373 0.52563 0.54546 Alpha virt. eigenvalues -- 0.55325 0.56956 0.58218 0.59849 0.62526 Alpha virt. eigenvalues -- 0.64731 0.68686 0.70415 0.72303 0.73909 Alpha virt. eigenvalues -- 0.74592 0.77875 0.79321 0.84451 0.85255 Alpha virt. eigenvalues -- 0.86906 0.87841 0.89313 0.89756 0.90334 Alpha virt. eigenvalues -- 0.90561 0.94253 0.95387 0.95775 0.97135 Alpha virt. eigenvalues -- 0.98869 1.00372 1.05347 1.07370 1.08785 Alpha virt. eigenvalues -- 1.16032 1.22809 1.36110 1.39776 1.41096 Alpha virt. eigenvalues -- 1.43065 1.54895 1.55573 1.68339 1.69140 Alpha virt. eigenvalues -- 1.71813 1.73294 1.87234 1.87646 1.88346 Alpha virt. eigenvalues -- 1.90954 1.93951 1.98151 2.00723 2.02702 Alpha virt. eigenvalues -- 2.09914 2.13103 2.13240 2.22638 2.26395 Alpha virt. eigenvalues -- 2.34096 2.34165 2.35880 2.37386 2.38195 Alpha virt. eigenvalues -- 2.39711 2.58756 2.59775 2.67041 2.68228 Alpha virt. eigenvalues -- 2.68583 2.77122 4.09432 4.21518 4.24409 Alpha virt. eigenvalues -- 4.33526 4.53520 4.53971 4.54495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130305 0.349568 -0.041673 -0.013937 -0.041444 0.350177 2 C 0.349568 5.068222 0.378902 -0.042880 -0.016349 -0.040620 3 C -0.041673 0.378902 4.995492 0.381657 -0.040968 -0.016328 4 C -0.013937 -0.042880 0.381657 4.992760 0.381509 -0.042849 5 C -0.041444 -0.016349 -0.040968 0.381509 5.002151 0.378605 6 C 0.350177 -0.040620 -0.016328 -0.042849 0.378605 5.073466 7 H 0.373991 -0.040517 0.004737 -0.000103 0.004752 -0.041345 8 Cl 0.235519 -0.061547 -0.006222 -0.000331 -0.006662 -0.061727 9 H -0.035720 0.359287 -0.039485 -0.003595 -0.000702 -0.003213 10 H -0.034943 0.374815 -0.030390 0.004410 0.000060 0.004905 11 H 0.004882 -0.032835 0.372723 -0.032274 0.004658 0.000113 12 H -0.005963 -0.038900 0.378436 -0.038232 -0.004096 -0.000451 13 H -0.001054 -0.003798 -0.042275 0.372285 -0.043182 -0.003955 14 H 0.000160 0.004698 -0.031979 0.370925 -0.032751 0.004722 15 H 0.004964 0.000098 0.004704 -0.032679 0.368192 -0.034094 16 H -0.005867 -0.000494 -0.003832 -0.037473 0.377233 -0.039208 17 H -0.035147 -0.002985 -0.000718 -0.003473 -0.039504 0.357677 18 H -0.035302 0.004966 0.000046 0.004467 -0.031580 0.370793 7 8 9 10 11 12 1 C 0.373991 0.235519 -0.035720 -0.034943 0.004882 -0.005963 2 C -0.040517 -0.061547 0.359287 0.374815 -0.032835 -0.038900 3 C 0.004737 -0.006222 -0.039485 -0.030390 0.372723 0.378436 4 C -0.000103 -0.000331 -0.003595 0.004410 -0.032274 -0.038232 5 C 0.004752 -0.006662 -0.000702 0.000060 0.004658 -0.004096 6 C -0.041345 -0.061727 -0.003213 0.004905 0.000113 -0.000451 7 H 0.579570 -0.050484 -0.003225 -0.002685 -0.000124 0.000028 8 Cl -0.050484 17.050113 0.005513 -0.001733 -0.000103 0.008245 9 H -0.003225 0.005513 0.602447 -0.031992 -0.004630 0.005515 10 H -0.002685 -0.001733 -0.031992 0.558498 -0.002152 -0.003655 11 H -0.000124 -0.000103 -0.004630 -0.002152 0.586989 -0.034078 12 H 0.000028 0.008245 0.005515 -0.003655 -0.034078 0.570170 13 H -0.000063 0.000066 0.004820 -0.000034 -0.004442 0.005567 14 H 0.000011 -0.000017 -0.000041 -0.000144 -0.002214 -0.003988 15 H -0.000128 -0.000096 -0.000034 0.000010 -0.000158 -0.000033 16 H 0.000036 0.008634 0.000090 -0.000027 -0.000033 0.003499 17 H -0.003172 0.005576 0.002809 -0.000095 -0.000034 0.000091 18 H -0.002722 -0.001454 -0.000097 -0.000149 0.000010 -0.000026 13 14 15 16 17 18 1 C -0.001054 0.000160 0.004964 -0.005867 -0.035147 -0.035302 2 C -0.003798 0.004698 0.000098 -0.000494 -0.002985 0.004966 3 C -0.042275 -0.031979 0.004704 -0.003832 -0.000718 0.000046 4 C 0.372285 0.370925 -0.032679 -0.037473 -0.003473 0.004467 5 C -0.043182 -0.032751 0.368192 0.377233 -0.039504 -0.031580 6 C -0.003955 0.004722 -0.034094 -0.039208 0.357677 0.370793 7 H -0.000063 0.000011 -0.000128 0.000036 -0.003172 -0.002722 8 Cl 0.000066 -0.000017 -0.000096 0.008634 0.005576 -0.001454 9 H 0.004820 -0.000041 -0.000034 0.000090 0.002809 -0.000097 10 H -0.000034 -0.000144 0.000010 -0.000027 -0.000095 -0.000149 11 H -0.004442 -0.002214 -0.000158 -0.000033 -0.000034 0.000010 12 H 0.005567 -0.003988 -0.000033 0.003499 0.000091 -0.000026 13 H 0.621131 -0.036783 -0.004526 0.005617 0.004824 -0.000032 14 H -0.036783 0.597687 -0.002220 -0.004048 -0.000042 -0.000150 15 H -0.004526 -0.002220 0.612518 -0.036111 -0.004779 -0.002168 16 H 0.005617 -0.004048 -0.036111 0.575603 0.005636 -0.003749 17 H 0.004824 -0.000042 -0.004779 0.005636 0.608548 -0.033844 18 H -0.000032 -0.000150 -0.002168 -0.003749 -0.033844 0.582195 Mulliken atomic charges: 1 1 C -0.198516 2 C -0.259633 3 C -0.262828 4 C -0.260184 5 C -0.259922 6 C -0.256666 7 H 0.181441 8 Cl -0.123291 9 H 0.142252 10 H 0.165299 11 H 0.143703 12 H 0.157872 13 H 0.125832 14 H 0.136176 15 H 0.126540 16 H 0.154495 17 H 0.138633 18 H 0.148795 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017075 2 C 0.047918 3 C 0.038748 4 C 0.001824 5 C 0.021113 6 C 0.030762 7 H 0.000000 8 Cl -0.123291 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.457318 2 C 0.047925 3 C 0.096148 4 C 0.124801 5 C 0.101262 6 C 0.054326 7 H -0.071907 8 Cl -0.400681 9 H -0.042016 10 H -0.023189 11 H -0.044431 12 H -0.020719 13 H -0.054987 14 H -0.055250 15 H -0.060355 16 H -0.023874 17 H -0.046520 18 H -0.037850 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.385411 2 C -0.017281 3 C 0.030998 4 C 0.014564 5 C 0.017033 6 C -0.030044 7 H 0.000000 8 Cl -0.400681 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.5184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8259 Y= -0.3224 Z= 1.4429 Tot= 2.3494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7097 YY= -50.2946 ZZ= -49.7483 XY= -0.1542 XZ= -1.6091 YZ= -0.0413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1255 YY= 1.2896 ZZ= 1.8359 XY= -0.1542 XZ= -1.6091 YZ= -0.0413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1315 YYY= -1.9224 ZZZ= -0.4274 XYY= -1.6815 XXY= -0.7921 XXZ= 0.8442 XZZ= -3.3225 YZZ= -0.3480 YYZ= 0.2605 XYZ= 0.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.4261 YYYY= -359.7430 ZZZZ= -212.2488 XXXY= -0.9145 XXXZ= 3.9550 YYYX= -1.1979 YYYZ= -0.3200 ZZZX= 3.4778 ZZZY= -0.1612 XXYY= -171.8959 XXZZ= -140.9489 YYZZ= -99.0610 XXYZ= 0.1491 YYXZ= 0.3558 ZZXY= -0.1170 N-N= 3.872107987229D+02 E-N=-2.411816550384D+03 KE= 6.916804893867D+02 Exact polarizability: 76.272 0.018 67.136 4.081 0.011 66.617 Approx polarizability: 102.590 0.009 89.149 12.844 0.012 101.548 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009627 -0.000431750 -0.000009356 2 6 -0.000006501 -0.000081508 0.000013292 3 6 -0.000015971 -0.000167691 -0.000025588 4 6 0.000004263 -0.000169949 0.000010380 5 6 0.000017190 -0.000171580 0.000031435 6 6 0.000001084 -0.000095222 -0.000024100 7 1 -0.000012155 -0.000025407 -0.000015195 8 17 0.000008616 0.000477121 -0.000022022 9 1 -0.000093280 -0.000070390 -0.000000978 10 1 0.000172765 0.000170723 0.000008709 11 1 -0.000182634 0.000261714 -0.000018532 12 1 0.000100773 -0.000075283 0.000018871 13 1 -0.000006144 0.000033183 0.000017079 14 1 0.000014920 -0.000000133 0.000015354 15 1 0.000201880 0.000293104 0.000039200 16 1 -0.000073041 -0.000074365 -0.000017414 17 1 0.000068605 -0.000067735 0.000006018 18 1 -0.000190743 0.000195167 -0.000027153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477121 RMS 0.000131796 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987154 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) = -695.479425567 A.U. after 8 cycles Convg = 0.5414D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52040 -10.24754 -10.19593 -10.19024 -10.18560 Alpha occ. eigenvalues -- -10.18277 -10.17983 -9.43682 -7.20035 -7.19118 Alpha occ. eigenvalues -- -7.19112 -0.86196 -0.79907 -0.74828 -0.72841 Alpha occ. eigenvalues -- -0.61782 -0.60848 -0.54235 -0.49358 -0.45513 Alpha occ. eigenvalues -- -0.44741 -0.43649 -0.39740 -0.39156 -0.38456 Alpha occ. eigenvalues -- -0.35725 -0.35107 -0.32571 -0.31478 -0.31391 Alpha occ. eigenvalues -- -0.28492 -0.28286 Alpha virt. eigenvalues -- 0.02754 0.07595 0.11027 0.13495 0.13820 Alpha virt. eigenvalues -- 0.15226 0.16142 0.16346 0.17329 0.17642 Alpha virt. eigenvalues -- 0.17660 0.18503 0.21760 0.22276 0.24798 Alpha virt. eigenvalues -- 0.25708 0.25992 0.28337 0.40945 0.44250 Alpha virt. eigenvalues -- 0.48325 0.48516 0.50373 0.52563 0.54546 Alpha virt. eigenvalues -- 0.55325 0.56956 0.58218 0.59849 0.62526 Alpha virt. eigenvalues -- 0.64731 0.68686 0.70415 0.72303 0.73909 Alpha virt. eigenvalues -- 0.74592 0.77875 0.79321 0.84451 0.85255 Alpha virt. eigenvalues -- 0.86906 0.87841 0.89313 0.89756 0.90334 Alpha virt. eigenvalues -- 0.90561 0.94253 0.95387 0.95775 0.97135 Alpha virt. eigenvalues -- 0.98869 1.00372 1.05347 1.07370 1.08785 Alpha virt. eigenvalues -- 1.16032 1.22809 1.36110 1.39776 1.41096 Alpha virt. eigenvalues -- 1.43065 1.54895 1.55573 1.68339 1.69140 Alpha virt. eigenvalues -- 1.71813 1.73294 1.87234 1.87646 1.88346 Alpha virt. eigenvalues -- 1.90954 1.93951 1.98151 2.00723 2.02702 Alpha virt. eigenvalues -- 2.09914 2.13103 2.13240 2.22638 2.26395 Alpha virt. eigenvalues -- 2.34096 2.34165 2.35880 2.37386 2.38195 Alpha virt. eigenvalues -- 2.39711 2.58756 2.59775 2.67041 2.68228 Alpha virt. eigenvalues -- 2.68583 2.77122 4.09432 4.21518 4.24409 Alpha virt. eigenvalues -- 4.33526 4.53520 4.53971 4.54495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130305 0.350176 -0.041444 -0.013937 -0.041673 0.349568 2 C 0.350176 5.073466 0.378605 -0.042849 -0.016328 -0.040620 3 C -0.041444 0.378605 5.002151 0.381509 -0.040968 -0.016349 4 C -0.013937 -0.042849 0.381509 4.992760 0.381657 -0.042880 5 C -0.041673 -0.016328 -0.040968 0.381657 4.995492 0.378902 6 C 0.349568 -0.040620 -0.016349 -0.042880 0.378902 5.068222 7 H 0.373991 -0.041345 0.004752 -0.000103 0.004737 -0.040517 8 Cl 0.235519 -0.061727 -0.006662 -0.000331 -0.006222 -0.061547 9 H -0.035147 0.357677 -0.039504 -0.003473 -0.000718 -0.002985 10 H -0.035302 0.370793 -0.031580 0.004467 0.000046 0.004966 11 H 0.004964 -0.034094 0.368192 -0.032679 0.004704 0.000098 12 H -0.005867 -0.039208 0.377233 -0.037473 -0.003832 -0.000494 13 H -0.001054 -0.003955 -0.043182 0.372285 -0.042275 -0.003798 14 H 0.000160 0.004722 -0.032751 0.370925 -0.031979 0.004698 15 H 0.004882 0.000113 0.004658 -0.032274 0.372723 -0.032835 16 H -0.005963 -0.000451 -0.004096 -0.038232 0.378436 -0.038900 17 H -0.035720 -0.003213 -0.000702 -0.003595 -0.039485 0.359287 18 H -0.034943 0.004905 0.000060 0.004410 -0.030390 0.374815 7 8 9 10 11 12 1 C 0.373991 0.235519 -0.035147 -0.035302 0.004964 -0.005867 2 C -0.041345 -0.061727 0.357677 0.370793 -0.034094 -0.039208 3 C 0.004752 -0.006662 -0.039504 -0.031580 0.368192 0.377233 4 C -0.000103 -0.000331 -0.003473 0.004467 -0.032679 -0.037473 5 C 0.004737 -0.006222 -0.000718 0.000046 0.004704 -0.003832 6 C -0.040517 -0.061547 -0.002985 0.004966 0.000098 -0.000494 7 H 0.579570 -0.050484 -0.003172 -0.002722 -0.000128 0.000036 8 Cl -0.050484 17.050113 0.005576 -0.001454 -0.000096 0.008634 9 H -0.003172 0.005576 0.608548 -0.033844 -0.004779 0.005636 10 H -0.002722 -0.001454 -0.033844 0.582195 -0.002168 -0.003749 11 H -0.000128 -0.000096 -0.004779 -0.002168 0.612518 -0.036111 12 H 0.000036 0.008634 0.005636 -0.003749 -0.036111 0.575603 13 H -0.000063 0.000066 0.004824 -0.000032 -0.004526 0.005617 14 H 0.000011 -0.000017 -0.000042 -0.000150 -0.002220 -0.004048 15 H -0.000124 -0.000103 -0.000034 0.000010 -0.000158 -0.000033 16 H 0.000028 0.008245 0.000091 -0.000026 -0.000033 0.003499 17 H -0.003225 0.005513 0.002809 -0.000097 -0.000034 0.000090 18 H -0.002685 -0.001733 -0.000095 -0.000149 0.000010 -0.000027 13 14 15 16 17 18 1 C -0.001054 0.000160 0.004882 -0.005963 -0.035720 -0.034943 2 C -0.003955 0.004722 0.000113 -0.000451 -0.003213 0.004905 3 C -0.043182 -0.032751 0.004658 -0.004096 -0.000702 0.000060 4 C 0.372285 0.370925 -0.032274 -0.038232 -0.003595 0.004410 5 C -0.042275 -0.031979 0.372723 0.378436 -0.039485 -0.030390 6 C -0.003798 0.004698 -0.032835 -0.038900 0.359287 0.374815 7 H -0.000063 0.000011 -0.000124 0.000028 -0.003225 -0.002685 8 Cl 0.000066 -0.000017 -0.000103 0.008245 0.005513 -0.001733 9 H 0.004824 -0.000042 -0.000034 0.000091 0.002809 -0.000095 10 H -0.000032 -0.000150 0.000010 -0.000026 -0.000097 -0.000149 11 H -0.004526 -0.002220 -0.000158 -0.000033 -0.000034 0.000010 12 H 0.005617 -0.004048 -0.000033 0.003499 0.000090 -0.000027 13 H 0.621131 -0.036783 -0.004442 0.005567 0.004820 -0.000034 14 H -0.036783 0.597687 -0.002214 -0.003988 -0.000041 -0.000144 15 H -0.004442 -0.002214 0.586989 -0.034078 -0.004630 -0.002152 16 H 0.005567 -0.003988 -0.034078 0.570169 0.005515 -0.003655 17 H 0.004820 -0.000041 -0.004630 0.005515 0.602447 -0.031992 18 H -0.000034 -0.000144 -0.002152 -0.003655 -0.031992 0.558498 Mulliken atomic charges: 1 1 C -0.198516 2 C -0.256666 3 C -0.259922 4 C -0.260184 5 C -0.262828 6 C -0.259633 7 H 0.181441 8 Cl -0.123291 9 H 0.138633 10 H 0.148795 11 H 0.126540 12 H 0.154495 13 H 0.125832 14 H 0.136176 15 H 0.143703 16 H 0.157872 17 H 0.142252 18 H 0.165299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017075 2 C 0.030762 3 C 0.021113 4 C 0.001824 5 C 0.038748 6 C 0.047918 7 H 0.000000 8 Cl -0.123291 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.457318 2 C 0.054326 3 C 0.101262 4 C 0.124801 5 C 0.096148 6 C 0.047924 7 H -0.071907 8 Cl -0.400681 9 H -0.046520 10 H -0.037850 11 H -0.060355 12 H -0.023874 13 H -0.054987 14 H -0.055250 15 H -0.044431 16 H -0.020719 17 H -0.042016 18 H -0.023189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.385411 2 C -0.030044 3 C 0.017033 4 C 0.014564 5 C 0.030998 6 C -0.017281 7 H 0.000000 8 Cl -0.400681 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.5184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8259 Y= 0.3224 Z= 1.4429 Tot= 2.3494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7097 YY= -50.2946 ZZ= -49.7483 XY= 0.1542 XZ= -1.6091 YZ= 0.0413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1255 YY= 1.2896 ZZ= 1.8359 XY= 0.1542 XZ= -1.6091 YZ= 0.0413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1315 YYY= 1.9224 ZZZ= -0.4274 XYY= -1.6815 XXY= 0.7921 XXZ= 0.8442 XZZ= -3.3225 YZZ= 0.3480 YYZ= 0.2605 XYZ= -0.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.4261 YYYY= -359.7430 ZZZZ= -212.2488 XXXY= 0.9146 XXXZ= 3.9550 YYYX= 1.1980 YYYZ= 0.3200 ZZZX= 3.4778 ZZZY= 0.1612 XXYY= -171.8959 XXZZ= -140.9489 YYZZ= -99.0610 XXYZ= -0.1491 YYXZ= 0.3558 ZZXY= 0.1170 N-N= 3.872107987154D+02 E-N=-2.411816550370D+03 KE= 6.916804893860D+02 Exact polarizability: 76.272 -0.019 67.136 4.081 -0.011 66.617 Approx polarizability: 102.590 -0.009 89.149 12.844 -0.012 101.548 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009627 0.000431471 -0.000009356 2 6 0.000001006 0.000095355 -0.000024027 3 6 0.000017029 0.000171342 0.000031454 4 6 0.000004263 0.000170350 0.000010380 5 6 -0.000015810 0.000167454 -0.000025607 6 6 -0.000006423 0.000081640 0.000013219 7 1 -0.000012155 0.000025349 -0.000015195 8 17 0.000008616 -0.000477145 -0.000022022 9 1 0.000068581 0.000067724 0.000006045 10 1 -0.000190733 -0.000195142 -0.000027163 11 1 0.000201813 -0.000293062 0.000039204 12 1 -0.000073062 0.000074341 -0.000017485 13 1 -0.000006144 -0.000033129 0.000017079 14 1 0.000014920 0.000000184 0.000015355 15 1 -0.000182567 -0.000261672 -0.000018537 16 1 0.000100794 0.000075259 0.000018941 17 1 -0.000093256 0.000070379 -0.000001005 18 1 0.000172756 -0.000170698 0.000008720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477145 RMS 0.000131772 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987191 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) = -695.478351917 A.U. after 9 cycles Convg = 0.3972D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52018 -10.24897 -10.19467 -10.19466 -10.18202 Alpha occ. eigenvalues -- -10.18189 -10.18173 -9.43656 -7.20014 -7.19089 Alpha occ. eigenvalues -- -7.19083 -0.86252 -0.79865 -0.74885 -0.72870 Alpha occ. eigenvalues -- -0.61808 -0.60871 -0.54277 -0.49423 -0.45533 Alpha occ. eigenvalues -- -0.44847 -0.43634 -0.39735 -0.39212 -0.38493 Alpha occ. eigenvalues -- -0.35754 -0.35096 -0.32563 -0.31454 -0.31409 Alpha occ. eigenvalues -- -0.28468 -0.28270 Alpha virt. eigenvalues -- 0.02717 0.07401 0.11117 0.13414 0.13689 Alpha virt. eigenvalues -- 0.15055 0.16166 0.16222 0.17106 0.17513 Alpha virt. eigenvalues -- 0.17938 0.18610 0.21723 0.22188 0.24759 Alpha virt. eigenvalues -- 0.25677 0.25958 0.28342 0.41041 0.44369 Alpha virt. eigenvalues -- 0.48377 0.48571 0.50317 0.52528 0.54592 Alpha virt. eigenvalues -- 0.55399 0.56807 0.58150 0.59859 0.62502 Alpha virt. eigenvalues -- 0.64799 0.68575 0.70356 0.72259 0.73925 Alpha virt. eigenvalues -- 0.74534 0.77866 0.79250 0.84354 0.85251 Alpha virt. eigenvalues -- 0.86798 0.87860 0.89306 0.89711 0.90308 Alpha virt. eigenvalues -- 0.90605 0.94124 0.95481 0.95581 0.97236 Alpha virt. eigenvalues -- 0.98871 1.00354 1.05336 1.07409 1.08774 Alpha virt. eigenvalues -- 1.15979 1.22766 1.36073 1.39727 1.41063 Alpha virt. eigenvalues -- 1.43044 1.54867 1.55543 1.68304 1.69101 Alpha virt. eigenvalues -- 1.71770 1.73246 1.87183 1.87619 1.88301 Alpha virt. eigenvalues -- 1.90944 1.93912 1.98112 2.00734 2.02669 Alpha virt. eigenvalues -- 2.09868 2.13066 2.13189 2.22566 2.26342 Alpha virt. eigenvalues -- 2.34080 2.34129 2.35864 2.37370 2.38098 Alpha virt. eigenvalues -- 2.39747 2.58725 2.59745 2.66997 2.68191 Alpha virt. eigenvalues -- 2.68557 2.77089 4.09373 4.21556 4.24362 Alpha virt. eigenvalues -- 4.33529 4.53672 4.53685 4.54526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131512 0.348875 -0.041398 -0.013989 -0.041399 0.348875 2 C 0.348875 5.075540 0.378382 -0.043112 -0.016351 -0.040827 3 C -0.041398 0.378382 4.996924 0.381847 -0.040739 -0.016351 4 C -0.013989 -0.043112 0.381847 4.992115 0.381847 -0.043112 5 C -0.041399 -0.016351 -0.040739 0.381847 4.996924 0.378382 6 C 0.348875 -0.040827 -0.016351 -0.043112 0.378382 5.075540 7 H 0.372031 -0.041758 0.004776 -0.000097 0.004776 -0.041758 8 Cl 0.238649 -0.061603 -0.006264 -0.000342 -0.006264 -0.061603 9 H -0.035907 0.355593 -0.039714 -0.003582 -0.000711 -0.003198 10 H -0.035178 0.372781 -0.030629 0.004446 0.000043 0.004968 11 H 0.004939 -0.033797 0.370497 -0.032534 0.004672 0.000117 12 H -0.005825 -0.038851 0.379505 -0.037271 -0.003890 -0.000475 13 H -0.001061 -0.004052 -0.043300 0.370387 -0.043300 -0.004052 14 H 0.000156 0.004685 -0.031797 0.372867 -0.031797 0.004685 15 H 0.004939 0.000117 0.004672 -0.032534 0.370497 -0.033797 16 H -0.005825 -0.000475 -0.003890 -0.037271 0.379505 -0.038851 17 H -0.035907 -0.003198 -0.000711 -0.003582 -0.039714 0.355593 18 H -0.035178 0.004968 0.000043 0.004446 -0.030629 0.372781 7 8 9 10 11 12 1 C 0.372031 0.238649 -0.035907 -0.035178 0.004939 -0.005825 2 C -0.041758 -0.061603 0.355593 0.372781 -0.033797 -0.038851 3 C 0.004776 -0.006264 -0.039714 -0.030629 0.370497 0.379505 4 C -0.000097 -0.000342 -0.003582 0.004446 -0.032534 -0.037271 5 C 0.004776 -0.006264 -0.000711 0.000043 0.004672 -0.003890 6 C -0.041758 -0.061603 -0.003198 0.004968 0.000117 -0.000475 7 H 0.591733 -0.050938 -0.003210 -0.002733 -0.000130 0.000033 8 Cl -0.050938 17.038621 0.005595 -0.001518 -0.000099 0.008248 9 H -0.003210 0.005595 0.618064 -0.033808 -0.004740 0.005584 10 H -0.002733 -0.001518 -0.033808 0.571543 -0.002169 -0.003690 11 H -0.000130 -0.000099 -0.004740 -0.002169 0.599200 -0.034253 12 H 0.000033 0.008248 0.005584 -0.003690 -0.034253 0.562326 13 H -0.000064 0.000067 0.004973 -0.000035 -0.004489 0.005572 14 H 0.000011 -0.000016 -0.000045 -0.000145 -0.002211 -0.003966 15 H -0.000130 -0.000099 -0.000035 0.000010 -0.000158 -0.000031 16 H 0.000033 0.008248 0.000092 -0.000026 -0.000031 0.003411 17 H -0.003210 0.005595 0.002912 -0.000102 -0.000035 0.000092 18 H -0.002733 -0.001518 -0.000102 -0.000149 0.000010 -0.000026 13 14 15 16 17 18 1 C -0.001061 0.000156 0.004939 -0.005825 -0.035907 -0.035178 2 C -0.004052 0.004685 0.000117 -0.000475 -0.003198 0.004968 3 C -0.043300 -0.031797 0.004672 -0.003890 -0.000711 0.000043 4 C 0.370387 0.372867 -0.032534 -0.037271 -0.003582 0.004446 5 C -0.043300 -0.031797 0.370497 0.379505 -0.039714 -0.030629 6 C -0.004052 0.004685 -0.033797 -0.038851 0.355593 0.372781 7 H -0.000064 0.000011 -0.000130 0.000033 -0.003210 -0.002733 8 Cl 0.000067 -0.000016 -0.000099 0.008248 0.005595 -0.001518 9 H 0.004973 -0.000045 -0.000035 0.000092 0.002912 -0.000102 10 H -0.000035 -0.000145 0.000010 -0.000026 -0.000102 -0.000149 11 H -0.004489 -0.002211 -0.000158 -0.000031 -0.000035 0.000010 12 H 0.005572 -0.003966 -0.000031 0.003411 0.000092 -0.000026 13 H 0.630676 -0.036732 -0.004489 0.005572 0.004973 -0.000035 14 H -0.036732 0.586971 -0.002211 -0.003966 -0.000045 -0.000145 15 H -0.004489 -0.002211 0.599200 -0.034253 -0.004740 -0.002169 16 H 0.005572 -0.003966 -0.034253 0.562325 0.005584 -0.003690 17 H 0.004973 -0.000045 -0.004740 0.005584 0.618064 -0.033808 18 H -0.000035 -0.000145 -0.002169 -0.003690 -0.033808 0.571543 Mulliken atomic charges: 1 1 C -0.198311 2 C -0.256917 3 C -0.261854 4 C -0.260530 5 C -0.261854 6 C -0.256917 7 H 0.173366 8 Cl -0.114759 9 H 0.132238 10 H 0.156391 11 H 0.135209 12 H 0.163507 13 H 0.119390 14 H 0.143700 15 H 0.135209 16 H 0.163507 17 H 0.132238 18 H 0.156391 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024945 2 C 0.031711 3 C 0.036862 4 C 0.002559 5 C 0.036862 6 C 0.031711 7 H 0.000000 8 Cl -0.114759 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.455145 2 C 0.054535 3 C 0.096565 4 C 0.124964 5 C 0.096565 6 C 0.054535 7 H -0.079179 8 Cl -0.391116 9 H -0.051284 10 H -0.031829 11 H -0.051663 12 H -0.016890 13 H -0.059680 14 H -0.049003 15 H -0.051663 16 H -0.016890 17 H -0.051284 18 H -0.031829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.375966 2 C -0.028578 3 C 0.028012 4 C 0.016281 5 C 0.028012 6 C -0.028578 7 H 0.000000 8 Cl -0.391116 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.5139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8062 Y= 0.0000 Z= 1.1228 Tot= 2.1267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6005 YY= -50.3116 ZZ= -49.8345 XY= 0.0000 XZ= -1.7009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0183 YY= 1.2706 ZZ= 1.7477 XY= 0.0000 XZ= -1.7009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0417 YYY= 0.0000 ZZZ= -1.6475 XYY= -1.6663 XXY= 0.0000 XXZ= -0.0294 XZZ= -3.2595 YZZ= 0.0000 YYZ= -0.2537 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.1887 YYYY= -359.8760 ZZZZ= -213.0668 XXXY= 0.0000 XXXZ= 3.3478 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.1518 ZZZY= 0.0000 XXYY= -171.8008 XXZZ= -140.6371 YYZZ= -99.2661 XXYZ= 0.0000 YYXZ= 0.0957 ZZXY= 0.0000 N-N= 3.872107987191D+02 E-N=-2.411804396539D+03 KE= 6.916802952041D+02 Exact polarizability: 76.284 0.000 67.141 4.121 0.000 66.699 Approx polarizability: 102.648 0.000 89.151 12.928 0.000 101.710 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659646 -0.000000139 -0.000946325 2 6 -0.000005029 0.000002959 -0.000131988 3 6 -0.000033656 0.000017819 -0.000178057 4 6 -0.000039486 0.000000200 -0.000272872 5 6 -0.000033494 -0.000018057 -0.000178076 6 6 -0.000004950 -0.000002827 -0.000132061 7 1 -0.000063816 -0.000000029 0.000237259 8 17 0.000456729 -0.000000012 0.000747694 9 1 0.000188830 0.000015120 0.000233146 10 1 -0.000076114 -0.000022483 -0.000094545 11 1 -0.000045857 0.000004446 -0.000076668 12 1 0.000148397 -0.000033752 0.000170290 13 1 0.000146628 0.000000027 0.000226261 14 1 -0.000193894 0.000000026 0.000163669 15 1 -0.000045790 -0.000004405 -0.000076673 16 1 0.000148418 0.000033728 0.000170360 17 1 0.000188854 -0.000015131 0.000233119 18 1 -0.000076123 0.000022507 -0.000094534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946325 RMS 0.000227885 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. 131 basis functions, 264 primitive gaussians, 131 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.2107987191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 131 RedAO= T NBF= 131 NBsUse= 131 1.00D-06 NBFU= 131 The nuclear repulsion energy is now 387.2107987191 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) = -695.480497382 A.U. after 9 cycles Convg = 0.3992D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 131 NOA= 32 NOB= 32 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52063 -10.24611 -10.19150 -10.19149 -10.18377 Alpha occ. eigenvalues -- -10.18354 -10.18344 -9.43709 -7.20056 -7.19148 Alpha occ. eigenvalues -- -7.19141 -0.86137 -0.79940 -0.74782 -0.72808 Alpha occ. eigenvalues -- -0.61747 -0.60832 -0.54195 -0.49285 -0.45421 Alpha occ. eigenvalues -- -0.44713 -0.43648 -0.39723 -0.39115 -0.38422 Alpha occ. eigenvalues -- -0.35701 -0.35083 -0.32612 -0.31483 -0.31417 Alpha occ. eigenvalues -- -0.28515 -0.28303 Alpha virt. eigenvalues -- 0.02792 0.07804 0.10979 0.13546 0.13995 Alpha virt. eigenvalues -- 0.15534 0.16150 0.16372 0.17493 0.17520 Alpha virt. eigenvalues -- 0.17744 0.18265 0.21794 0.22325 0.24832 Alpha virt. eigenvalues -- 0.25751 0.26028 0.28304 0.40850 0.44140 Alpha virt. eigenvalues -- 0.48276 0.48450 0.50444 0.52603 0.54501 Alpha virt. eigenvalues -- 0.55275 0.57084 0.58279 0.59833 0.62570 Alpha virt. eigenvalues -- 0.64659 0.68786 0.70470 0.72365 0.73898 Alpha virt. eigenvalues -- 0.74620 0.77885 0.79397 0.84549 0.85290 Alpha virt. eigenvalues -- 0.87023 0.87819 0.89345 0.89819 0.90315 Alpha virt. eigenvalues -- 0.90496 0.94469 0.95401 0.95815 0.97017 Alpha virt. eigenvalues -- 0.98823 1.00392 1.05357 1.07327 1.08798 Alpha virt. eigenvalues -- 1.16080 1.22853 1.36147 1.39827 1.41130 Alpha virt. eigenvalues -- 1.43087 1.54922 1.55606 1.68378 1.69172 Alpha virt. eigenvalues -- 1.71857 1.73342 1.87291 1.87670 1.88391 Alpha virt. eigenvalues -- 1.90966 1.93991 1.98202 2.00696 2.02735 Alpha virt. eigenvalues -- 2.09958 2.13139 2.13290 2.22712 2.26449 Alpha virt. eigenvalues -- 2.34159 2.34170 2.35894 2.37447 2.38253 Alpha virt. eigenvalues -- 2.39650 2.58786 2.59812 2.67078 2.68261 Alpha virt. eigenvalues -- 2.68617 2.77146 4.09497 4.21485 4.24448 Alpha virt. eigenvalues -- 4.33525 4.53750 4.53863 4.54473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128952 0.351041 -0.041713 -0.013889 -0.041714 0.351041 2 C 0.351041 5.066090 0.378994 -0.042613 -0.016318 -0.040423 3 C -0.041713 0.378994 5.000549 0.381542 -0.041205 -0.016318 4 C -0.013889 -0.042613 0.381542 4.993130 0.381541 -0.042613 5 C -0.041714 -0.016318 -0.041205 0.381541 5.000549 0.378994 6 C 0.351041 -0.040423 -0.016318 -0.042613 0.378994 5.066090 7 H 0.375778 -0.040114 0.004711 -0.000110 0.004711 -0.040114 8 Cl 0.232342 -0.061671 -0.006619 -0.000318 -0.006619 -0.061671 9 H -0.034962 0.361186 -0.039269 -0.003486 -0.000709 -0.003007 10 H -0.035078 0.373034 -0.031330 0.004431 0.000064 0.004906 11 H 0.004907 -0.033123 0.370641 -0.032433 0.004691 0.000094 12 H -0.006006 -0.039249 0.376028 -0.038438 -0.004045 -0.000470 13 H -0.001048 -0.003702 -0.042163 0.374101 -0.042163 -0.003702 14 H 0.000164 0.004733 -0.032938 0.368846 -0.032938 0.004733 15 H 0.004907 0.000094 0.004691 -0.032433 0.370641 -0.033123 16 H -0.006006 -0.000470 -0.004045 -0.038438 0.376028 -0.039248 17 H -0.034962 -0.003007 -0.000709 -0.003486 -0.039269 0.361186 18 H -0.035078 0.004906 0.000064 0.004431 -0.031330 0.373034 7 8 9 10 11 12 1 C 0.375778 0.232342 -0.034962 -0.035078 0.004907 -0.006006 2 C -0.040114 -0.061671 0.361186 0.373034 -0.033123 -0.039249 3 C 0.004711 -0.006619 -0.039269 -0.031330 0.370641 0.376028 4 C -0.000110 -0.000318 -0.003486 0.004431 -0.032433 -0.038438 5 C 0.004711 -0.006619 -0.000709 0.000064 0.004691 -0.004045 6 C -0.040114 -0.061671 -0.003007 0.004906 0.000094 -0.000470 7 H 0.567673 -0.050026 -0.003183 -0.002674 -0.000123 0.000031 8 Cl -0.050026 17.061660 0.005492 -0.001677 -0.000100 0.008628 9 H -0.003183 0.005492 0.593184 -0.032028 -0.004669 0.005564 10 H -0.002674 -0.001677 -0.032028 0.568866 -0.002152 -0.003714 11 H -0.000123 -0.000100 -0.004669 -0.002152 0.599994 -0.035929 12 H 0.000031 0.008628 0.005564 -0.003714 -0.035929 0.583638 13 H -0.000061 0.000066 0.004675 -0.000031 -0.004481 0.005610 14 H 0.000011 -0.000018 -0.000038 -0.000150 -0.002224 -0.004068 15 H -0.000123 -0.000100 -0.000033 0.000010 -0.000158 -0.000036 16 H 0.000031 0.008628 0.000089 -0.000027 -0.000036 0.003588 17 H -0.003183 0.005492 0.002708 -0.000090 -0.000033 0.000089 18 H -0.002674 -0.001677 -0.000090 -0.000149 0.000010 -0.000027 13 14 15 16 17 18 1 C -0.001048 0.000164 0.004907 -0.006006 -0.034962 -0.035078 2 C -0.003702 0.004733 0.000094 -0.000470 -0.003007 0.004906 3 C -0.042163 -0.032938 0.004691 -0.004045 -0.000709 0.000064 4 C 0.374101 0.368846 -0.032433 -0.038438 -0.003486 0.004431 5 C -0.042163 -0.032938 0.370641 0.376028 -0.039269 -0.031330 6 C -0.003702 0.004733 -0.033123 -0.039248 0.361186 0.373034 7 H -0.000061 0.000011 -0.000123 0.000031 -0.003183 -0.002674 8 Cl 0.000066 -0.000018 -0.000100 0.008628 0.005492 -0.001677 9 H 0.004675 -0.000038 -0.000033 0.000089 0.002708 -0.000090 10 H -0.000031 -0.000150 0.000010 -0.000027 -0.000090 -0.000149 11 H -0.004481 -0.002224 -0.000158 -0.000036 -0.000033 0.000010 12 H 0.005610 -0.004068 -0.000036 0.003588 0.000089 -0.000027 13 H 0.611705 -0.036822 -0.004480 0.005610 0.004675 -0.000031 14 H -0.036822 0.608596 -0.002224 -0.004068 -0.000038 -0.000150 15 H -0.004480 -0.002224 0.599994 -0.035929 -0.004669 -0.002152 16 H 0.005610 -0.004068 -0.035929 0.583638 0.005564 -0.003714 17 H 0.004675 -0.000038 -0.004669 0.005564 0.593184 -0.032028 18 H -0.000031 -0.000150 -0.002152 -0.003714 -0.032028 0.568866 Mulliken atomic charges: 1 1 C -0.198681 2 C -0.259388 3 C -0.260910 4 C -0.259766 5 C -0.260910 6 C -0.259388 7 H 0.189440 8 Cl -0.131811 9 H 0.148578 10 H 0.157788 11 H 0.135122 12 H 0.148804 13 H 0.132240 14 H 0.128593 15 H 0.135122 16 H 0.148804 17 H 0.148578 18 H 0.157788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009241 2 C 0.046977 3 C 0.023016 4 C 0.001066 5 C 0.023016 6 C 0.046977 7 H 0.000000 8 Cl -0.131811 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.459537 2 C 0.047720 3 C 0.100785 4 C 0.124742 5 C 0.100785 6 C 0.047720 7 H -0.064730 8 Cl -0.410212 9 H -0.037319 10 H -0.029133 11 H -0.053028 12 H -0.027748 13 H -0.050330 14 H -0.061562 15 H -0.053028 16 H -0.027748 17 H -0.037319 18 H -0.029133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.394807 2 C -0.018732 3 C 0.020009 4 C 0.012850 5 C 0.020009 6 C -0.018732 7 H 0.000000 8 Cl -0.410212 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 938.5223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8454 Y= 0.0000 Z= 1.7627 Tot= 2.5520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8191 YY= -50.2727 ZZ= -49.6661 XY= 0.0000 XZ= -1.5176 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2331 YY= 1.3133 ZZ= 1.9198 XY= 0.0000 XZ= -1.5176 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3038 YYY= 0.0000 ZZZ= 0.7889 XYY= -1.6935 XXY= 0.0000 XXZ= 1.7174 XZZ= -3.3875 YZZ= 0.0000 YYZ= 0.7749 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.6732 YYYY= -359.5529 ZZZZ= -211.4613 XXXY= 0.0000 XXXZ= 4.5649 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.8051 ZZZY= 0.0000 XXYY= -171.9738 XXZZ= -141.2724 YYZZ= -98.8588 XXYZ= 0.0000 YYXZ= 0.6115 ZZXY= 0.0000 N-N= 3.872107987191D+02 E-N=-2.411828601228D+03 KE= 6.916806352590D+02 Exact polarizability: 76.258 0.000 67.119 4.040 0.000 66.541 Approx polarizability: 102.528 0.000 89.126 12.759 0.000 101.397 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662225 -0.000000139 0.000925909 2 6 -0.000026340 0.000002949 0.000109527 3 6 0.000060189 -0.000022594 0.000194152 4 6 0.000022933 0.000000201 0.000293349 5 6 0.000060351 0.000022356 0.000194134 6 6 -0.000026262 -0.000002816 0.000109454 7 1 0.000030431 -0.000000029 -0.000244945 8 17 -0.000443701 -0.000000012 -0.000813826 9 1 -0.000206512 -0.000016051 -0.000206797 10 1 0.000068720 0.000021450 0.000077816 11 1 0.000053937 -0.000009834 0.000096197 12 1 -0.000125798 0.000034529 -0.000185940 13 1 -0.000153001 0.000000027 -0.000182254 14 1 0.000232377 0.000000026 -0.000148102 15 1 0.000054004 0.000009875 0.000096192 16 1 -0.000125777 -0.000034552 -0.000185869 17 1 -0.000206487 0.000016040 -0.000206824 18 1 0.000068711 -0.000021424 0.000077826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925909 RMS 0.000230363 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= 3 J= 1 Difference= 2.1709544802D-04 Isotropic polarizability= 70.01 Bohr**3. 1 2 3 1 0.762715D+02 2 -0.727177D-05 0.671318D+02 3 0.408030D+01 0.148530D-05 0.666178D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.4751543586D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 12 D= 7.5996622349D-04 Max difference in off-diagonal hyperpolarizabilities= 9.1293194635D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.361517D+02 K= 2 block: 1 2 1 -0.783803D-05 2 0.978846D+01 -0.850106D-05 K= 3 block: 1 2 3 1 0.695410D+01 2 0.782320D-05 0.592310D+01 3 0.213946D+02 0.833773D-05 0.418638D+02 Full mass-weighted force constant matrix: Low frequencies --- -21.6358 -15.4628 0.0047 0.0055 0.0055 17.1830 Low frequencies --- 133.0972 194.3164 281.4190 Diagonal vibrational polarizability: 5.3709845 1.5602044 2.5179014 Diagonal vibrational hyperpolarizability: 74.7275233 0.0000102 21.1583367 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 -- 133.0862 194.3062 281.4187 Red. masses -- 4.1370 2.7257 2.4081 Frc consts -- 0.0432 0.0606 0.1124 IR Inten -- 1.0302 1.1311 1.3410 Raman Activ -- 0.6623 0.6668 1.0223 Depolar (P) -- 0.7342 0.7500 0.3296 Depolar (U) -- 0.8468 0.8571 0.4958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 0.00 -0.08 0.00 0.04 0.00 0.05 2 6 0.00 -0.02 -0.14 0.01 -0.08 -0.01 -0.04 -0.05 -0.06 3 6 0.14 0.03 -0.02 0.17 -0.06 0.11 -0.09 0.03 -0.09 4 6 0.17 0.00 0.18 0.00 0.06 0.00 -0.05 0.00 0.15 5 6 0.14 -0.03 -0.02 -0.17 -0.06 -0.11 -0.09 -0.03 -0.09 6 6 0.00 0.02 -0.14 -0.01 -0.08 0.01 -0.04 0.05 -0.06 7 1 0.12 0.00 -0.02 0.00 -0.12 0.00 0.06 0.00 0.07 8 17 -0.19 0.00 0.09 0.00 0.12 0.00 0.12 0.00 0.04 9 1 -0.10 -0.11 -0.09 -0.11 -0.12 0.06 0.00 -0.21 -0.09 10 1 -0.03 0.01 -0.27 0.02 -0.08 -0.13 -0.12 0.01 -0.13 11 1 0.09 0.00 0.00 0.29 0.04 0.31 -0.15 -0.02 -0.25 12 1 0.26 0.12 -0.10 0.30 -0.27 0.05 -0.11 0.25 -0.10 13 1 -0.04 0.00 0.34 0.00 0.24 0.00 -0.33 0.00 0.35 14 1 0.37 0.00 0.34 0.00 0.05 0.00 0.21 0.00 0.35 15 1 0.09 0.00 0.00 -0.29 0.04 -0.31 -0.15 0.02 -0.25 16 1 0.26 -0.12 -0.10 -0.30 -0.27 -0.05 -0.11 -0.25 -0.10 17 1 -0.10 0.11 -0.09 0.11 -0.12 -0.06 0.00 0.21 -0.09 18 1 -0.03 -0.01 -0.27 -0.02 -0.08 0.13 -0.12 -0.01 -0.13 4 5 6 A A A Frequencies -- 342.5844 381.3226 461.4855 Red. masses -- 2.1386 1.8546 3.2846 Frc consts -- 0.1479 0.1589 0.4121 IR Inten -- 0.3674 0.6000 0.2552 Raman Activ -- 0.6639 0.8989 0.9837 Depolar (P) -- 0.7500 0.5709 0.7500 Depolar (U) -- 0.8571 0.7268 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.02 0.00 -0.01 0.00 0.15 0.00 2 6 0.16 0.00 0.07 -0.09 -0.07 -0.06 0.03 0.16 -0.15 3 6 0.01 -0.05 -0.05 0.04 -0.08 0.04 0.09 -0.13 -0.11 4 6 0.00 -0.05 0.00 -0.06 0.00 -0.06 0.00 -0.10 0.00 5 6 -0.01 -0.05 0.05 0.04 0.08 0.04 -0.09 -0.13 0.11 6 6 -0.16 0.00 -0.07 -0.09 0.07 -0.06 -0.03 0.16 0.15 7 1 0.00 -0.15 0.00 0.06 0.00 0.02 0.00 -0.05 0.00 8 17 0.00 0.08 0.00 0.05 0.00 0.05 0.00 -0.03 0.00 9 1 0.31 0.28 0.00 -0.21 -0.29 -0.01 0.11 0.18 -0.19 10 1 0.29 -0.11 0.35 -0.21 0.02 -0.26 -0.02 0.20 -0.01 11 1 -0.01 -0.06 -0.16 0.15 0.02 0.24 0.08 -0.11 0.20 12 1 -0.10 0.02 0.01 0.15 -0.30 -0.01 0.25 -0.30 -0.19 13 1 0.00 -0.12 0.00 0.06 0.00 -0.15 0.00 -0.17 0.00 14 1 0.00 0.03 0.00 -0.16 0.00 -0.14 0.00 0.11 0.00 15 1 0.01 -0.06 0.16 0.15 -0.02 0.24 -0.08 -0.11 -0.20 16 1 0.10 0.02 -0.01 0.15 0.30 -0.01 -0.25 -0.30 0.19 17 1 -0.31 0.28 0.00 -0.21 0.29 -0.01 -0.11 0.18 0.19 18 1 -0.29 -0.11 -0.35 -0.21 -0.02 -0.26 0.02 0.20 0.01 7 8 9 A A A Frequencies -- 475.4234 553.4853 690.0733 Red. masses -- 2.2433 2.8046 2.6171 Frc consts -- 0.2987 0.5062 0.7343 IR Inten -- 2.8885 19.2188 18.8503 Raman Activ -- 0.9696 9.9342 5.9683 Depolar (P) -- 0.5251 0.2153 0.2060 Depolar (U) -- 0.6886 0.3544 0.3416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.07 0.19 0.00 0.15 -0.06 0.00 0.33 2 6 -0.08 0.05 -0.01 0.05 -0.14 0.06 -0.01 0.06 -0.01 3 6 0.01 0.13 0.03 0.00 0.00 0.03 0.03 0.02 -0.08 4 6 0.18 0.00 -0.07 0.01 0.00 0.00 0.02 0.00 -0.06 5 6 0.01 -0.13 0.03 0.00 0.00 0.03 0.03 -0.02 -0.08 6 6 -0.08 -0.05 -0.01 0.05 0.14 0.06 -0.01 -0.06 -0.01 7 1 -0.12 0.00 0.07 0.08 0.00 0.06 -0.10 0.00 0.30 8 17 0.04 0.00 0.02 -0.09 0.00 -0.09 -0.02 0.00 -0.05 9 1 -0.18 -0.12 0.04 -0.03 -0.46 0.09 0.13 -0.10 -0.10 10 1 -0.06 0.04 -0.24 -0.13 0.00 -0.18 0.03 0.04 -0.05 11 1 -0.17 0.00 -0.09 -0.02 -0.03 -0.24 0.08 0.08 0.29 12 1 -0.03 0.32 0.03 -0.15 0.18 0.10 0.18 -0.28 -0.14 13 1 0.45 0.00 -0.27 0.16 0.00 -0.11 -0.27 0.00 0.16 14 1 -0.11 0.00 -0.30 -0.15 0.00 -0.12 0.32 0.00 0.17 15 1 -0.17 0.00 -0.09 -0.02 0.03 -0.24 0.08 -0.08 0.29 16 1 -0.03 -0.32 0.03 -0.15 -0.18 0.10 0.18 0.28 -0.14 17 1 -0.18 0.12 0.04 -0.03 0.46 0.09 0.13 0.10 -0.10 18 1 -0.06 -0.04 -0.24 -0.13 0.00 -0.18 0.03 -0.04 -0.05 10 11 12 A A A Frequencies -- 792.8901 812.3228 872.3792 Red. masses -- 1.4880 3.6998 2.5057 Frc consts -- 0.5512 1.4384 1.1235 IR Inten -- 0.3503 4.9171 1.8183 Raman Activ -- 0.9489 15.9065 0.1907 Depolar (P) -- 0.7500 0.2133 0.7500 Depolar (U) -- 0.8571 0.3516 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.21 0.00 -0.01 0.00 0.13 0.00 2 6 -0.09 -0.03 -0.03 0.06 0.16 -0.09 -0.07 -0.08 0.12 3 6 -0.08 0.04 -0.02 -0.05 0.18 0.09 0.05 -0.08 -0.13 4 6 0.00 0.06 0.00 -0.20 0.00 0.05 0.00 0.13 0.00 5 6 0.08 0.04 0.02 -0.05 -0.18 0.09 -0.05 -0.08 0.13 6 6 0.09 -0.03 0.03 0.06 -0.16 -0.09 0.07 -0.08 -0.12 7 1 0.00 -0.01 0.00 0.26 0.00 0.01 0.00 0.49 0.00 8 17 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.14 0.28 -0.14 -0.02 -0.03 -0.05 0.02 -0.05 0.07 10 1 0.08 -0.16 0.29 0.00 0.22 -0.28 -0.18 0.00 0.26 11 1 0.08 0.17 0.32 0.04 0.25 0.29 0.19 0.01 -0.19 12 1 0.15 -0.26 -0.13 0.03 -0.01 0.06 0.04 -0.08 -0.12 13 1 0.00 -0.07 0.00 -0.08 0.00 -0.04 0.00 0.05 0.00 14 1 0.00 -0.04 0.00 -0.32 0.00 -0.05 0.00 0.47 0.00 15 1 -0.08 0.17 -0.32 0.04 -0.25 0.29 -0.19 0.01 0.19 16 1 -0.15 -0.26 0.13 0.03 0.01 0.06 -0.04 -0.08 0.12 17 1 -0.14 0.28 0.14 -0.02 0.03 -0.05 -0.02 -0.05 -0.07 18 1 -0.08 -0.16 -0.29 0.00 -0.22 -0.28 0.18 0.00 -0.26 13 14 15 A A A Frequencies -- 873.6573 880.2483 946.2390 Red. masses -- 2.2924 1.5095 1.3744 Frc consts -- 1.0309 0.6891 0.7251 IR Inten -- 13.2884 3.3094 2.3501 Raman Activ -- 2.5385 0.3119 0.8803 Depolar (P) -- 0.3531 0.7307 0.7500 Depolar (U) -- 0.5219 0.8444 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.05 -0.06 0.00 0.07 0.00 0.02 0.00 2 6 -0.07 0.08 -0.05 0.00 -0.07 -0.06 0.08 0.00 0.05 3 6 -0.06 -0.11 0.00 0.01 0.02 0.00 -0.06 0.04 -0.04 4 6 0.13 0.00 0.06 -0.07 0.00 0.12 0.00 -0.01 0.00 5 6 -0.06 0.11 0.00 0.01 -0.02 0.00 0.06 0.04 0.04 6 6 -0.07 -0.08 -0.05 0.00 0.07 -0.06 -0.08 0.00 -0.05 7 1 0.22 0.00 0.09 -0.01 0.00 0.11 0.00 0.10 0.00 8 17 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.09 0.15 -0.13 0.23 0.11 -0.18 0.04 -0.32 0.06 10 1 -0.22 0.18 0.25 0.13 -0.17 0.18 -0.02 0.08 -0.23 11 1 -0.27 -0.25 0.11 0.09 0.08 0.00 0.14 0.19 0.22 12 1 0.06 0.01 -0.08 0.21 0.11 -0.13 -0.06 -0.35 0.00 13 1 0.34 0.00 -0.09 0.34 0.00 -0.19 0.00 -0.39 0.00 14 1 -0.09 0.00 -0.10 -0.48 0.00 -0.20 0.00 0.02 0.00 15 1 -0.27 0.25 0.11 0.09 -0.08 0.00 -0.14 0.19 -0.22 16 1 0.06 -0.01 -0.08 0.21 -0.11 -0.13 0.06 -0.35 0.00 17 1 0.09 -0.15 -0.13 0.23 -0.11 -0.18 -0.04 -0.32 -0.06 18 1 -0.22 -0.18 0.25 0.13 0.17 0.18 0.02 0.08 0.23 16 17 18 A A A Frequencies -- 1034.5122 1045.0186 1051.0321 Red. masses -- 2.5383 1.8489 1.5821 Frc consts -- 1.6005 1.1896 1.0297 IR Inten -- 8.4662 0.5508 0.5665 Raman Activ -- 2.6526 8.4334 6.4893 Depolar (P) -- 0.7081 0.7381 0.7500 Depolar (U) -- 0.8291 0.8493 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.08 0.03 0.00 0.03 0.00 0.11 0.00 2 6 -0.11 -0.10 0.08 -0.06 0.08 0.06 0.01 -0.06 0.00 3 6 -0.03 0.14 -0.04 0.12 -0.02 -0.07 0.05 0.07 0.01 4 6 0.08 0.00 -0.06 -0.11 0.00 0.03 0.00 -0.13 0.00 5 6 -0.03 -0.14 -0.04 0.12 0.02 -0.07 -0.05 0.07 -0.01 6 6 -0.11 0.10 0.08 -0.06 -0.08 0.06 -0.01 -0.06 0.00 7 1 0.03 0.00 -0.16 0.01 0.00 0.02 0.00 0.46 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.09 -0.02 -0.20 0.10 0.14 0.21 -0.06 -0.12 10 1 -0.16 -0.07 0.35 -0.27 0.23 0.14 0.09 -0.12 0.05 11 1 0.15 0.29 0.20 0.27 0.08 -0.34 0.11 0.10 -0.03 12 1 0.21 -0.09 -0.16 0.08 0.17 -0.06 0.25 0.18 -0.12 13 1 -0.05 0.00 0.04 0.01 0.00 -0.06 0.00 -0.04 0.00 14 1 0.20 0.00 0.02 -0.19 0.00 -0.04 0.00 -0.54 0.00 15 1 0.15 -0.29 0.20 0.27 -0.08 -0.34 -0.11 0.10 0.03 16 1 0.21 0.09 -0.16 0.08 -0.17 -0.06 -0.25 0.18 0.12 17 1 0.08 -0.09 -0.02 -0.20 -0.10 0.14 -0.21 -0.06 0.12 18 1 -0.16 0.07 0.35 -0.27 -0.23 0.14 -0.09 -0.12 -0.05 19 20 21 A A A Frequencies -- 1097.5309 1132.5088 1150.4292 Red. masses -- 1.6995 1.6831 1.0459 Frc consts -- 1.2062 1.2719 0.8156 IR Inten -- 0.2771 4.4352 0.0279 Raman Activ -- 0.5082 0.5261 0.0098 Depolar (P) -- 0.7500 0.7093 0.7500 Depolar (U) -- 0.8571 0.8299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.04 0.00 0.07 0.00 -0.01 0.00 2 6 0.07 -0.04 -0.04 -0.06 -0.04 -0.09 -0.02 0.01 0.01 3 6 -0.09 -0.06 0.05 0.04 0.01 0.09 0.02 0.02 -0.01 4 6 0.00 0.11 0.00 -0.02 0.00 -0.10 0.00 -0.03 0.00 5 6 0.09 -0.06 -0.05 0.04 -0.01 0.09 -0.02 0.02 0.01 6 6 -0.07 -0.04 0.04 -0.06 0.04 -0.09 0.02 0.01 -0.01 7 1 0.00 0.13 0.00 0.38 0.00 0.31 0.00 0.42 0.00 8 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.36 -0.25 -0.23 -0.12 0.33 -0.02 -0.02 0.02 0.01 10 1 -0.04 0.04 0.02 0.11 -0.17 0.15 0.30 -0.22 -0.19 11 1 -0.20 -0.14 0.13 0.03 -0.02 -0.17 -0.29 -0.19 0.18 12 1 0.03 0.01 -0.02 -0.15 0.12 0.19 0.00 0.00 0.01 13 1 0.00 0.53 0.00 -0.25 0.00 0.07 0.00 -0.06 0.00 14 1 0.00 0.03 0.00 0.21 0.00 0.09 0.00 0.40 0.00 15 1 0.20 -0.14 -0.13 0.03 0.02 -0.17 0.29 -0.19 -0.18 16 1 -0.03 0.01 0.02 -0.15 -0.12 0.19 0.00 0.00 -0.01 17 1 -0.36 -0.25 0.23 -0.12 -0.33 -0.02 0.02 0.02 -0.01 18 1 0.04 0.04 -0.02 0.11 0.17 0.15 -0.30 -0.22 0.19 22 23 24 A A A Frequencies -- 1174.0262 1257.5200 1305.7769 Red. masses -- 1.5667 1.2749 1.2258 Frc consts -- 1.2723 1.1878 1.2315 IR Inten -- 2.1804 2.1131 2.1427 Raman Activ -- 4.9112 6.4836 15.8853 Depolar (P) -- 0.7500 0.7289 0.7500 Depolar (U) -- 0.8571 0.8432 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 2 6 0.02 -0.05 -0.09 0.02 -0.01 0.02 0.02 0.03 0.02 3 6 -0.02 -0.03 0.05 -0.05 0.01 -0.06 -0.04 -0.04 -0.06 4 6 0.00 0.05 0.00 0.06 0.00 0.08 0.00 0.04 0.00 5 6 0.02 -0.03 -0.05 -0.05 -0.01 -0.06 0.04 -0.04 0.06 6 6 -0.02 -0.05 0.09 0.02 0.01 0.02 -0.02 0.03 -0.02 7 1 0.00 0.16 0.00 0.54 0.00 0.40 0.00 0.24 0.00 8 17 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.10 0.23 0.00 -0.28 0.11 0.20 -0.23 0.10 0.16 10 1 0.20 -0.19 -0.05 0.07 -0.04 -0.07 0.18 -0.08 -0.20 11 1 0.20 0.11 -0.19 0.12 0.13 0.02 0.08 0.04 -0.05 12 1 -0.35 -0.16 0.25 -0.11 -0.23 -0.01 0.03 -0.09 -0.11 13 1 0.00 -0.22 0.00 0.19 0.00 -0.03 0.00 0.53 0.00 14 1 0.00 0.02 0.00 -0.09 0.00 -0.04 0.00 -0.50 0.00 15 1 -0.20 0.11 0.19 0.12 -0.13 0.02 -0.08 0.04 0.05 16 1 0.35 -0.16 -0.25 -0.11 0.23 -0.01 -0.03 -0.09 0.11 17 1 0.10 0.23 0.00 -0.28 -0.11 0.20 0.23 0.10 -0.16 18 1 -0.20 -0.19 0.05 0.07 0.04 -0.07 -0.18 -0.08 0.20 25 26 27 A A A Frequencies -- 1311.4158 1311.7365 1355.4346 Red. masses -- 1.2058 1.2700 1.5255 Frc consts -- 1.2219 1.2875 1.6513 IR Inten -- 0.3352 39.7265 0.1839 Raman Activ -- 27.6599 3.2020 2.6570 Depolar (P) -- 0.7500 0.5967 0.7500 Depolar (U) -- 0.8571 0.7474 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 -0.09 0.00 -0.07 0.00 0.16 0.00 2 6 0.02 0.00 -0.05 0.02 0.00 0.03 0.03 -0.07 0.02 3 6 -0.04 0.00 0.04 -0.01 0.00 0.04 -0.05 0.02 0.00 4 6 0.07 0.00 0.02 -0.01 0.00 -0.06 0.00 -0.06 0.00 5 6 -0.04 0.00 0.04 -0.01 0.00 0.04 0.05 0.02 0.00 6 6 0.02 0.00 -0.05 0.02 0.00 0.03 -0.03 -0.07 -0.02 7 1 -0.15 0.00 -0.07 0.54 0.00 0.39 0.00 -0.61 0.00 8 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.16 -0.06 -0.14 0.21 -0.22 -0.09 -0.21 0.13 0.18 10 1 -0.23 0.19 0.12 -0.19 0.15 0.08 0.10 -0.11 -0.04 11 1 0.33 0.24 -0.18 -0.02 -0.01 -0.02 -0.04 0.03 0.08 12 1 -0.25 -0.16 0.17 0.22 0.17 -0.11 0.25 0.07 -0.18 13 1 0.09 0.00 0.00 -0.11 0.00 0.02 0.00 0.17 0.00 14 1 0.07 0.00 0.02 0.08 0.00 0.02 0.00 0.30 0.00 15 1 0.33 -0.24 -0.18 -0.02 0.01 -0.02 0.04 0.03 -0.08 16 1 -0.25 0.16 0.17 0.22 -0.17 -0.11 -0.25 0.07 0.18 17 1 0.16 0.06 -0.14 0.21 0.22 -0.09 0.21 0.13 -0.18 18 1 -0.23 -0.19 0.12 -0.19 -0.15 0.08 -0.10 -0.11 0.04 28 29 30 A A A Frequencies -- 1371.7266 1402.0828 1406.3195 Red. masses -- 1.3660 1.4159 1.5062 Frc consts -- 1.5144 1.6400 1.7551 IR Inten -- 0.3549 0.0008 3.6878 Raman Activ -- 0.2082 2.4071 4.5320 Depolar (P) -- 0.7500 0.7500 0.7320 Depolar (U) -- 0.8571 0.8571 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.05 2 6 0.06 -0.07 -0.03 0.02 0.02 0.00 0.08 -0.02 -0.04 3 6 0.04 0.04 -0.04 -0.04 -0.07 0.05 -0.09 -0.03 0.05 4 6 0.00 0.06 0.00 0.00 0.13 0.00 0.03 0.00 -0.05 5 6 -0.04 0.04 0.04 0.04 -0.07 -0.05 -0.09 0.03 0.05 6 6 -0.06 -0.07 0.03 -0.02 0.02 0.00 0.08 0.02 -0.04 7 1 0.00 0.12 0.00 0.00 0.14 0.00 -0.23 0.00 -0.11 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 0.17 0.15 -0.10 -0.01 0.07 -0.31 0.16 0.20 10 1 -0.23 0.14 0.17 0.08 -0.02 -0.04 -0.07 0.08 0.04 11 1 -0.33 -0.20 0.21 0.02 -0.03 -0.04 0.12 0.11 -0.08 12 1 -0.06 -0.08 0.03 0.32 0.29 -0.19 0.36 0.19 -0.24 13 1 0.00 -0.16 0.00 0.00 -0.66 0.00 -0.11 0.00 0.05 14 1 0.00 -0.34 0.00 0.00 -0.09 0.00 0.07 0.00 -0.02 15 1 0.33 -0.20 -0.21 -0.02 -0.03 0.04 0.12 -0.11 -0.08 16 1 0.06 -0.08 -0.03 -0.32 0.29 0.19 0.36 -0.19 -0.24 17 1 0.23 0.17 -0.15 0.10 -0.01 -0.07 -0.31 -0.16 0.20 18 1 0.23 0.14 -0.17 -0.08 -0.02 0.04 -0.07 -0.08 0.04 31 32 33 A A A Frequencies -- 1409.5551 1409.9412 1501.1817 Red. masses -- 1.4449 1.4174 1.0879 Frc consts -- 1.6914 1.6602 1.4445 IR Inten -- 1.4469 0.8496 2.8283 Raman Activ -- 0.5915 0.8603 22.9535 Depolar (P) -- 0.6036 0.7500 0.7500 Depolar (U) -- 0.7528 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.00 0.08 0.00 0.00 0.01 0.00 2 6 0.07 -0.07 -0.04 -0.06 0.02 0.05 0.01 0.04 -0.05 3 6 0.05 0.06 -0.03 0.05 -0.01 -0.04 0.00 0.00 -0.01 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.00 -0.02 0.00 5 6 0.05 -0.06 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.01 6 6 0.07 0.07 -0.04 0.06 0.02 -0.05 -0.01 0.04 0.05 7 1 -0.07 0.00 0.01 0.00 -0.53 0.00 0.00 0.02 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 0.09 0.10 0.15 -0.16 -0.08 -0.24 -0.41 0.10 10 1 -0.35 0.23 0.26 0.22 -0.19 -0.07 0.18 -0.12 0.44 11 1 -0.29 -0.16 0.22 -0.15 -0.15 0.02 0.04 0.04 0.09 12 1 -0.12 -0.07 0.09 -0.10 -0.08 0.05 -0.06 0.07 0.03 13 1 -0.05 0.00 0.02 0.00 -0.20 0.00 0.00 0.06 0.00 14 1 -0.09 0.00 -0.03 0.00 -0.47 0.00 0.00 0.02 0.00 15 1 -0.29 0.16 0.22 0.15 -0.15 -0.02 -0.04 0.04 -0.09 16 1 -0.12 0.07 0.09 0.10 -0.08 -0.05 0.06 0.07 -0.03 17 1 -0.15 -0.09 0.10 -0.15 -0.16 0.08 0.24 -0.41 -0.10 18 1 -0.35 -0.23 0.26 -0.22 -0.19 0.07 -0.18 -0.12 -0.44 34 35 36 A A A Frequencies -- 1509.1714 1517.7113 1520.1098 Red. masses -- 1.0901 1.0924 1.0796 Frc consts -- 1.4629 1.4825 1.4698 IR Inten -- 3.5594 4.6789 9.1401 Raman Activ -- 12.6903 9.2921 10.5854 Depolar (P) -- 0.7035 0.7500 0.7180 Depolar (U) -- 0.8260 0.8571 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.03 0.00 0.01 -0.01 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 -0.01 0.04 0.04 0.00 0.03 0.02 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.04 -0.04 0.00 -0.03 0.02 6 6 0.00 0.04 0.03 0.00 0.01 0.01 -0.01 0.01 0.02 7 1 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.01 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.18 0.40 -0.06 -0.04 -0.09 0.02 0.10 0.14 -0.04 10 1 -0.18 0.12 -0.38 0.03 -0.01 0.09 -0.06 0.04 -0.15 11 1 -0.02 -0.01 0.00 -0.17 -0.12 -0.44 -0.11 -0.09 -0.29 12 1 0.03 0.00 -0.02 0.24 -0.42 -0.09 0.13 -0.29 -0.04 13 1 0.26 0.00 -0.20 0.00 -0.01 0.00 -0.37 0.00 0.30 14 1 0.25 0.00 0.21 0.00 0.03 0.00 -0.38 0.00 -0.30 15 1 -0.02 0.01 0.00 0.17 -0.12 0.44 -0.11 0.09 -0.29 16 1 0.03 0.00 -0.02 -0.24 -0.42 0.09 0.13 0.29 -0.04 17 1 0.18 -0.40 -0.06 0.04 -0.09 -0.02 0.10 -0.14 -0.04 18 1 -0.18 -0.12 -0.38 -0.03 -0.01 -0.09 -0.06 -0.04 -0.15 37 38 39 A A A Frequencies -- 1533.6803 3017.0898 3018.9682 Red. masses -- 1.0985 1.0703 1.0683 Frc consts -- 1.5223 5.7400 5.7369 IR Inten -- 2.2535 4.0908 17.6752 Raman Activ -- 2.3621 10.8310 25.3162 Depolar (P) -- 0.2165 0.7500 0.3429 Depolar (U) -- 0.3559 0.8571 0.5107 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 -0.02 0.01 -0.02 0.01 -0.05 0.01 -0.01 0.02 3 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.04 5 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.01 0.02 7 1 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 0.02 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.14 -0.03 0.35 -0.03 0.58 -0.12 0.01 -0.19 10 1 -0.05 0.03 -0.15 -0.11 -0.13 -0.02 0.04 0.05 0.01 11 1 0.16 0.10 0.33 -0.02 0.04 0.00 -0.04 0.05 0.00 12 1 -0.17 0.34 0.06 -0.03 -0.01 -0.06 -0.03 0.00 -0.06 13 1 -0.31 0.00 0.25 0.00 0.00 0.00 0.51 0.00 0.72 14 1 -0.29 0.00 -0.26 0.00 0.00 0.00 0.17 0.00 -0.25 15 1 0.16 -0.10 0.33 0.02 0.04 0.00 -0.04 -0.05 0.00 16 1 -0.17 -0.34 0.06 0.03 -0.01 0.06 -0.03 0.00 -0.06 17 1 0.08 -0.14 -0.03 -0.35 -0.03 -0.58 -0.12 -0.01 -0.19 18 1 -0.05 -0.03 -0.15 0.11 -0.13 0.02 0.04 -0.05 0.01 40 41 42 A A A Frequencies -- 3024.6213 3049.8263 3050.5640 Red. masses -- 1.0702 1.0639 1.0599 Frc consts -- 5.7686 5.8303 5.8114 IR Inten -- 48.2631 6.1469 34.8092 Raman Activ -- 227.0474 106.9945 45.5198 Depolar (P) -- 0.2040 0.1561 0.7500 Depolar (U) -- 0.3389 0.2701 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 0.00 -0.04 -0.03 4 6 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.00 -0.04 0.03 6 6 -0.02 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 -0.02 0.54 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.11 -0.13 -0.02 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 11 1 -0.05 0.07 0.00 -0.27 0.38 -0.04 -0.29 0.40 -0.04 12 1 -0.05 -0.01 -0.08 0.24 0.02 0.40 0.26 0.02 0.42 13 1 0.17 0.00 0.24 -0.06 0.00 -0.07 0.00 0.00 0.00 14 1 0.06 0.00 -0.08 0.19 0.00 -0.25 0.00 -0.01 0.00 15 1 -0.05 -0.07 0.00 -0.27 -0.38 -0.04 0.29 0.40 0.04 16 1 -0.05 0.01 -0.08 0.24 -0.02 0.40 -0.26 0.02 -0.42 17 1 0.32 0.02 0.54 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.11 0.13 -0.02 -0.04 0.06 -0.01 0.04 -0.06 0.01 43 44 45 A A A Frequencies -- 3075.7310 3087.3527 3092.1300 Red. masses -- 1.0921 1.1035 1.1012 Frc consts -- 6.0872 6.1971 6.2033 IR Inten -- 55.5137 32.6539 36.4733 Raman Activ -- 137.6507 37.2864 116.4342 Depolar (P) -- 0.1963 0.7500 0.5661 Depolar (U) -- 0.3281 0.8571 0.7230 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.01 -0.02 0.00 -0.04 0.03 -0.04 0.04 -0.03 0.03 4 6 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.03 5 6 0.01 0.02 0.00 0.04 0.03 0.04 0.04 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.07 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 -0.03 0.02 0.00 0.04 -0.01 0.00 -0.01 10 1 -0.02 -0.03 0.00 -0.08 -0.11 -0.01 0.16 0.22 0.01 11 1 -0.18 0.25 -0.02 0.29 -0.40 0.02 -0.24 0.33 -0.02 12 1 0.01 0.00 0.01 0.24 0.03 0.41 -0.23 -0.03 -0.39 13 1 0.14 0.00 0.18 0.00 0.00 0.00 -0.14 0.00 -0.18 14 1 -0.52 0.00 0.69 0.00 0.00 0.00 0.12 0.00 -0.15 15 1 -0.18 -0.25 -0.02 -0.29 -0.40 -0.02 -0.24 -0.33 -0.02 16 1 0.01 0.00 0.01 -0.24 0.03 -0.41 -0.23 0.03 -0.39 17 1 -0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.01 18 1 -0.02 0.03 0.00 0.08 -0.11 0.01 0.16 -0.22 0.01 46 47 48 A A A Frequencies -- 3099.0138 3100.1356 3116.6025 Red. masses -- 1.0937 1.0966 1.0876 Frc consts -- 6.1887 6.2093 6.2243 IR Inten -- 27.8123 38.3504 25.0701 Raman Activ -- 68.3882 59.5572 129.2630 Depolar (P) -- 0.7500 0.3139 0.1598 Depolar (U) -- 0.8571 0.4779 0.2755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 -0.07 2 6 -0.04 -0.04 -0.01 -0.04 -0.04 -0.02 0.01 0.01 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 6 6 0.04 -0.04 0.01 -0.04 0.04 -0.02 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 -0.10 0.00 0.15 -0.57 0.00 0.79 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.01 0.15 0.10 -0.02 0.17 0.02 0.00 0.02 10 1 0.40 0.54 0.02 0.36 0.49 0.02 -0.09 -0.12 -0.01 11 1 0.02 -0.02 0.00 0.05 -0.07 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.11 0.12 0.02 0.21 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.06 0.00 0.08 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 0.00 0.07 0.01 0.00 -0.01 15 1 -0.02 -0.02 0.00 0.05 0.07 0.00 0.01 0.01 0.00 16 1 -0.07 0.01 -0.11 0.12 -0.02 0.21 -0.01 0.00 -0.01 17 1 -0.08 -0.01 -0.15 0.10 0.02 0.17 0.02 0.00 0.02 18 1 -0.40 0.54 -0.02 0.36 -0.49 0.02 -0.09 0.12 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 118.05493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 563.376371053.874641229.12296 X 0.99944 0.00000 -0.03345 Y 0.00000 1.00000 0.00000 Z 0.03345 0.00000 0.99944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15374 0.08219 0.07047 Rotational constants (GHZ): 3.20344 1.71248 1.46832 Zero-point vibrational energy 426058.3 (Joules/Mol) 101.83037 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 191.48 279.56 404.90 492.90 548.64 (Kelvin) 663.97 684.03 796.34 992.86 1140.79 1168.75 1255.16 1257.00 1266.48 1361.43 1488.43 1503.55 1512.20 1579.10 1629.43 1655.21 1689.16 1809.29 1878.72 1886.83 1887.29 1950.17 1973.61 2017.28 2023.38 2028.03 2028.59 2159.86 2171.36 2183.65 2187.10 2206.62 4340.91 4343.62 4351.75 4388.01 4389.08 4425.29 4442.01 4448.88 4458.78 4460.40 4484.09 Zero-point correction= 0.162277 (Hartree/Particle) Thermal correction to Energy= 0.168968 Thermal correction to Enthalpy= 0.169912 Thermal correction to Gibbs Free Energy= 0.131333 Sum of electronic and zero-point Energies= -695.317029 Sum of electronic and thermal Energies= -695.310338 Sum of electronic and thermal Enthalpies= -695.309394 Sum of electronic and thermal Free Energies= -695.347972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.029 26.097 81.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.081 Vibrational 104.252 20.136 12.902 Vibration 1 0.613 1.920 2.901 Vibration 2 0.635 1.848 2.186 Vibration 3 0.681 1.708 1.525 Vibration 4 0.722 1.590 1.200 Vibration 5 0.751 1.510 1.034 Vibration 6 0.819 1.335 0.762 Vibration 7 0.832 1.305 0.723 Vibration 8 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.389866D-60 -60.409085 -139.097059 Total V=0 0.171004D+15 14.233007 32.772710 Vib (Bot) 0.252869D-73 -73.597104 -169.463595 Vib (Bot) 1 0.153063D+01 0.184871 0.425680 Vib (Bot) 2 0.102840D+01 0.012160 0.028000 Vib (Bot) 3 0.682676D+00 -0.165786 -0.381736 Vib (Bot) 4 0.541125D+00 -0.266702 -0.614105 Vib (Bot) 5 0.473715D+00 -0.324483 -0.747149 Vib (Bot) 6 0.368113D+00 -0.434019 -0.999365 Vib (Bot) 7 0.353162D+00 -0.452026 -1.040827 Vib (Bot) 8 0.282586D+00 -0.548850 -1.263773 Vib (V=0) 0.110914D+02 1.044988 2.406173 Vib (V=0) 1 0.211023D+01 0.324329 0.746796 Vib (V=0) 2 0.164350D+01 0.215770 0.496830 Vib (V=0) 3 0.134619D+01 0.129108 0.297282 Vib (V=0) 4 0.123676D+01 0.092286 0.212496 Vib (V=0) 5 0.118877D+01 0.075098 0.172920 Vib (V=0) 6 0.112089D+01 0.049564 0.114125 Vib (V=0) 7 0.111215D+01 0.046162 0.106292 Vib (V=0) 8 0.107433D+01 0.031138 0.071697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504175D+08 7.702581 17.735849 Rotational 0.305800D+06 5.485438 12.630687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005317 -0.000010200 -0.000002810 2 6 0.000000789 -0.000008543 -0.000007167 3 6 -0.000000186 0.000006376 0.000006119 4 6 -0.000008778 0.000005501 -0.000001092 5 6 0.000001538 0.000008475 0.000002279 6 6 -0.000000900 -0.000010713 -0.000002828 7 1 0.000007327 -0.000017838 -0.000005989 8 17 0.000020823 -0.000005581 0.000005832 9 1 -0.000006485 -0.000007878 -0.000007208 10 1 0.000006055 -0.000008093 -0.000002042 11 1 -0.000007009 0.000008162 0.000003733 12 1 0.000005251 0.000011327 0.000006568 13 1 -0.000015397 0.000005116 -0.000003831 14 1 -0.000006277 0.000020135 0.000007597 15 1 -0.000005509 0.000009998 0.000000247 16 1 0.000004398 0.000010396 0.000008516 17 1 -0.000006750 -0.000008242 -0.000006476 18 1 0.000005793 -0.000008398 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020823 RMS 0.000008079 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) -0.000010( 19) -0.000003( 37) 2 C 0.000001( 2) -0.000009( 20) -0.000007( 38) 3 C 0.000000( 3) 0.000006( 21) 0.000006( 39) 4 C -0.000009( 4) 0.000006( 22) -0.000001( 40) 5 C 0.000002( 5) 0.000008( 23) 0.000002( 41) 6 C -0.000001( 6) -0.000011( 24) -0.000003( 42) 7 H 0.000007( 7) -0.000018( 25) -0.000006( 43) 8 Cl 0.000021( 8) -0.000006( 26) 0.000006( 44) 9 H -0.000006( 9) -0.000008( 27) -0.000007( 45) 10 H 0.000006( 10) -0.000008( 28) -0.000002( 46) 11 H -0.000007( 11) 0.000008( 29) 0.000004( 47) 12 H 0.000005( 12) 0.000011( 30) 0.000007( 48) 13 H -0.000015( 13) 0.000005( 31) -0.000004( 49) 14 H -0.000006( 14) 0.000020( 32) 0.000008( 50) 15 H -0.000006( 15) 0.000010( 33) 0.000000( 51) 16 H 0.000004( 16) 0.000010( 34) 0.000009( 52) 17 H -0.000007( 17) -0.000008( 35) -0.000006( 53) 18 H 0.000006( 18) -0.000008( 36) -0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000020823 RMS 0.000008079 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 --- 0.00325 0.00391 0.00804 0.01409 0.01601 Eigenvalues --- 0.01812 0.02924 0.04326 0.04464 0.04738 Eigenvalues --- 0.04794 0.05009 0.05167 0.05214 0.05889 Eigenvalues --- 0.06259 0.06724 0.06745 0.07930 0.07976 Eigenvalues --- 0.08599 0.09871 0.10487 0.13597 0.14688 Eigenvalues --- 0.15167 0.16381 0.17019 0.19178 0.20414 Eigenvalues --- 0.22753 0.30435 0.33979 0.38267 0.50474 Eigenvalues --- 0.51834 0.62557 0.65070 0.70036 0.75601 Eigenvalues --- 0.76987 0.77425 0.82450 0.84043 0.84716 Eigenvalues --- 0.86365 0.87989 0.92892 Angle between quadratic step and forces= 71.08 degrees. Linear search not attempted -- first point. TrRot= -0.000288 0.000008 -0.000063 -0.000051 0.000046 -0.000051 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.88631 0.00001 0.00000 0.00008 -0.00025 -1.88655 Y1 -0.00536 -0.00001 0.00000 0.00006 0.00026 -0.00510 Z1 -0.78677 0.00000 0.00000 0.00006 0.00009 -0.78668 X2 -1.87717 0.00000 0.00000 0.00045 0.00026 -1.87691 Y2 0.02441 -0.00001 0.00000 -0.00050 -0.00029 0.02412 Z2 2.10649 -0.00001 0.00000 0.00008 0.00010 2.10659 X3 0.80007 0.00000 0.00000 0.00045 0.00031 0.80038 Y3 0.04621 0.00001 0.00000 0.00012 0.00005 0.04625 Z3 3.22764 0.00001 0.00000 0.00012 0.00002 3.22766 X4 2.39997 -0.00001 0.00000 -0.00026 -0.00022 2.39975 Y4 2.20023 0.00001 0.00000 0.00065 0.00041 2.20064 Z4 2.11621 0.00000 0.00000 0.00022 0.00005 2.11626 X5 2.46793 0.00000 0.00000 0.00037 0.00026 2.46820 Y5 2.08637 0.00001 0.00000 0.00003 -0.00021 2.08616 Z5 -0.78503 0.00000 0.00000 0.00030 0.00012 -0.78491 X6 -0.20773 0.00000 0.00000 0.00053 0.00037 -0.20736 Y6 2.06651 -0.00001 0.00000 -0.00039 -0.00037 2.06614 Z6 -1.90999 0.00000 0.00000 -0.00012 -0.00017 -1.91016 X7 -3.81425 0.00001 0.00000 0.00001 -0.00033 -3.81457 Y7 0.15554 -0.00002 0.00000 0.00086 0.00126 0.15680 Z7 -1.50631 -0.00001 0.00000 0.00044 0.00056 -1.50575 X8 -0.85532 0.00002 0.00000 -0.00165 -0.00235 -0.85767 Y8 -3.13487 -0.00001 0.00000 -0.00011 -0.00001 -3.13488 Z8 -1.94937 0.00001 0.00000 -0.00074 -0.00077 -1.95014 X9 -2.87701 -0.00001 0.00000 -0.00004 -0.00003 -2.87704 Y9 1.75686 -0.00001 0.00000 -0.00092 -0.00062 1.75624 Z9 2.67968 -0.00001 0.00000 0.00049 0.00056 2.68024 X10 -2.97833 0.00001 0.00000 0.00097 0.00065 -2.97769 Y10 -1.57043 -0.00001 0.00000 -0.00097 -0.00066 -1.57108 Z10 2.83235 0.00000 0.00000 -0.00019 -0.00011 2.83224 X11 0.68251 -0.00001 0.00000 0.00025 0.00023 0.68274 Y11 0.22373 0.00001 0.00000 0.00002 -0.00004 0.22369 Z11 5.28963 0.00000 0.00000 0.00013 0.00004 5.28966 X12 1.71601 0.00001 0.00000 0.00108 0.00074 1.71675 Y12 -1.77273 0.00001 0.00000 0.00045 0.00028 -1.77245 Z12 2.83722 0.00001 0.00000 0.00010 -0.00004 2.83717 X13 1.60258 -0.00002 0.00000 -0.00145 -0.00120 1.60138 Y13 4.02613 0.00001 0.00000 0.00035 0.00020 4.02632 Z13 2.71311 0.00000 0.00000 -0.00042 -0.00056 2.71255 X14 4.32666 -0.00001 0.00000 -0.00043 -0.00037 4.32629 Y14 2.12317 0.00002 0.00000 0.00193 0.00150 2.12467 Z14 2.87786 0.00001 0.00000 0.00080 0.00054 2.87840 X15 3.52396 -0.00001 0.00000 0.00026 0.00028 3.52424 Y15 3.69945 0.00001 0.00000 0.00003 -0.00032 3.69913 Z15 -1.54655 0.00000 0.00000 0.00011 -0.00011 -1.54666 X16 3.47313 0.00000 0.00000 0.00074 0.00043 3.47355 Y16 0.37661 0.00001 0.00000 0.00004 -0.00031 0.37630 Z16 -1.39018 0.00001 0.00000 0.00090 0.00068 -1.38950 X17 -1.14487 -0.00001 0.00000 0.00053 0.00057 -1.14430 Y17 3.87565 -0.00001 0.00000 -0.00023 -0.00010 3.87554 Z17 -1.48764 -0.00001 0.00000 -0.00087 -0.00088 -1.48852 X18 -0.15050 0.00001 0.00000 0.00091 0.00064 -0.14987 Y18 1.88863 -0.00001 0.00000 -0.00104 -0.00102 1.88761 Z18 -3.97106 0.00000 0.00000 -0.00005 -0.00011 -3.97117 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-3.264571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H11Cl1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chlorocyclohexane||0,1|C,-0.998 189716,-0.0028380051,-0.4163394744|C,-0.9933550438,0.0129182247,1.1147 06385|C,0.4233786383,0.0244509737,1.7079928992|C,1.2700082047,1.164309 4708,1.119847557|C,1.3059732834,1.1040581345,-0.4154218556|C,-0.109923 6092,1.0935492396,-1.0107215764|H,-2.0184122526,0.0823056845,-0.797104 3304|Cl,-0.4526172911,-1.6589004328,-1.0315647599|H,-1.5224485478,0.92 96893357,1.4180259584|H,-1.5760667404,-0.8310341955,1.4988144515|H,0.3 611678103,0.1183930441,2.7991504548|H,0.9080748478,-0.9380859257,1.501 3903258|H,0.8480465108,2.1305347021,1.4357175536|H,2.2895674462,1.1235 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 1 hours 13 minutes 28.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 18:41:44 2010.