Entering Gaussian System, Link 0=g03 Input=c00031.gjf Output=c00031.log Initial command: l1.exe .\gxx.inp c00031.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1532. 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 17-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; ----------------- m-Dichlorobenzene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0374 0.5956 0. Cl 2.79432 0.58591 0.00001 C 0.35788 1.81313 0. C -1.0372 1.80323 0. C -1.74721 0.6023 0. C -1.03645 -0.59726 0. C 0.35767 -0.62183 0. H 0.91115 2.74563 0. H -1.57875 2.74474 0. H -2.83145 0.59292 -0.00001 Cl -1.91145 -2.12081 0. H 0.89779 -1.56085 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037403 0.595602 0.000002 2 17 0 2.794318 0.585907 0.000006 3 6 0 0.357879 1.813127 0.000000 4 6 0 -1.037199 1.803225 -0.000003 5 6 0 -1.747210 0.602298 -0.000004 6 6 0 -1.036450 -0.597259 -0.000002 7 6 0 0.357672 -0.621832 0.000001 8 1 0 0.911151 2.745631 0.000000 9 1 0 -1.578748 2.744735 -0.000005 10 1 0 -2.831454 0.592917 -0.000006 11 17 0 -1.911454 -2.120812 -0.000004 12 1 0 0.897790 -1.560855 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.756942 0.000000 3 C 1.394316 2.728059 0.000000 4 C 2.400484 4.020248 1.395113 0.000000 5 C 2.784621 4.541558 2.428478 1.395114 0.000000 6 C 2.392442 4.009322 2.784621 2.400485 1.394316 7 C 1.394338 2.719536 2.434959 2.797601 2.434959 8 H 2.153732 2.865437 1.084284 2.164300 3.414785 9 H 3.385708 4.876910 2.149051 1.086147 2.149050 10 H 3.868857 5.625776 3.414785 2.164300 1.084284 11 Cl 4.009322 5.428685 4.541558 4.020248 2.728059 12 H 2.160972 2.864508 3.416907 3.880879 3.416907 6 7 8 9 10 6 C 0.000000 7 C 1.394338 0.000000 8 H 3.868857 3.412644 0.000000 9 H 3.385707 3.883748 2.489899 0.000000 10 H 2.153732 3.412644 4.317553 2.489898 0.000000 11 Cl 1.756943 2.719536 5.625777 4.876910 2.865437 12 H 2.160972 1.083278 4.306506 4.967026 4.306506 11 12 11 Cl 0.000000 12 H 2.864508 0.000000 Stoichiometry C6H4Cl2 Framework group C1[X(C6H4Cl2)] Deg. of freedom 30 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 -1.196221 -0.000956 -0.000002 2 17 0 -2.714342 -0.885351 -0.000006 3 6 0 -1.214239 1.393244 0.000000 4 6 0 0.000000 2.080241 0.000003 5 6 0 1.214239 1.393244 0.000004 6 6 0 1.196221 -0.000956 0.000002 7 6 0 0.000000 -0.717359 -0.000001 8 1 0 -2.158777 1.925712 0.000000 9 1 0 0.000000 3.166389 0.000005 10 1 0 2.158776 1.925712 0.000006 11 17 0 2.714343 -0.885351 0.000004 12 1 0 0.000000 -1.800637 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8071443 0.8502365 0.6525808 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.260530453828 -0.001806113660 -0.000003684570 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 -2.260530453828 -0.001806113660 -0.000003684570 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 -2.260530453828 -0.001806113660 -0.000003684570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.260530453828 -0.001806113660 -0.000003684570 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -5.129363698199 -1.673070829071 -0.000011240640 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 Cl2 Shell 6 SP 6 bf 17 - 20 -5.129363698199 -1.673070829071 -0.000011240640 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 Cl2 Shell 7 SP 3 bf 21 - 24 -5.129363698199 -1.673070829071 -0.000011240640 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 Cl2 Shell 8 SP 1 bf 25 - 28 -5.129363698199 -1.673070829071 -0.000011240640 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -5.129363698199 -1.673070829071 -0.000011240640 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -2.294579553228 2.632850003630 0.000000000000 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 11 SP 3 bf 36 - 39 -2.294579553228 2.632850003630 0.000000000000 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 12 SP 1 bf 40 - 43 -2.294579553228 2.632850003630 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -2.294579553228 2.632850003630 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 0.000000000000 3.931086339631 0.000005462838 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 15 SP 3 bf 51 - 54 0.000000000000 3.931086339631 0.000005462838 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 16 SP 1 bf 55 - 58 0.000000000000 3.931086339631 0.000005462838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 0.000000000000 3.931086339631 0.000005462838 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 2.294579108095 2.632850048834 0.000007163214 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 19 SP 3 bf 66 - 69 2.294579108095 2.632850048834 0.000007163214 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 20 SP 1 bf 70 - 73 2.294579108095 2.632850048834 0.000007163214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 2.294579108095 2.632850048834 0.000007163214 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.260530531980 -0.001805768295 0.000002885630 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 23 SP 3 bf 81 - 84 2.260530531980 -0.001805768295 0.000002885630 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 24 SP 1 bf 85 - 88 2.260530531980 -0.001805768295 0.000002885630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.260530531980 -0.001805768295 0.000002885630 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 0.000000000000 -1.355612506442 -0.000002191309 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 C7 Shell 27 SP 3 bf 96 - 99 0.000000000000 -1.355612506442 -0.000002191309 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 C7 Shell 28 SP 1 bf 100 - 103 0.000000000000 -1.355612506442 -0.000002191309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 0.000000000000 -1.355612506442 -0.000002191309 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 -4.079496369935 3.639068096507 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 111 - 111 -4.079496369935 3.639068096507 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 0.000000000000 5.983607344926 0.000008531753 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 0.000000000000 5.983607344926 0.000008531753 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 4.079495809203 3.639068383430 0.000011516198 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 4.079495809203 3.639068383430 0.000011516198 0.1612777588D+00 0.1000000000D+01 Atom Cl11 Shell 36 S 6 bf 116 - 116 5.129364005540 -1.673070612726 0.000007059090 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 Cl11 Shell 37 SP 6 bf 117 - 120 5.129364005540 -1.673070612726 0.000007059090 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 Cl11 Shell 38 SP 3 bf 121 - 124 5.129364005540 -1.673070612726 0.000007059090 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 Cl11 Shell 39 SP 1 bf 125 - 128 5.129364005540 -1.673070612726 0.000007059090 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl11 Shell 40 D 1 bf 129 - 134 5.129364005540 -1.673070612726 0.000007059090 0.7500000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 135 - 135 0.000000000000 -3.402711336494 -0.000004505845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 136 - 136 0.000000000000 -3.402711336494 -0.000004505845 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1151.43954168 A.U. after 14 cycles Convg = 0.7444D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 29 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 220 with in-core refinement. Isotropic polarizability for W= 0.000000 78.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. 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0.00003 131 132 133 134 135 131 5ZZ 0.00160 132 5XY 0.00000 0.00387 133 5XZ 0.00000 0.00000 0.00186 134 5YZ 0.00000 0.00000 0.00000 0.00065 135 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.21343 136 2S 0.00000 0.00002 0.00000 0.00000 0.09717 136 136 2S 0.12143 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71970 3 2PX 0.64664 4 2PY 0.74943 5 2PZ 0.61460 6 3S 0.50373 7 3PX 0.20203 8 3PY 0.19308 9 3PZ 0.42249 10 4XX 0.00942 11 4YY 0.00518 12 4ZZ -0.02469 13 4XY 0.01642 14 4XZ 0.00718 15 4YZ 0.00717 16 2 Cl 1S 1.99865 17 2S 1.98792 18 2PX 1.98919 19 2PY 1.99129 20 2PZ 1.99244 21 3S 1.46645 22 3PX 1.05742 23 3PY 1.24124 24 3PZ 1.31120 25 4S 0.51753 26 4PX 0.32004 27 4PY 0.52317 28 4PZ 0.62856 29 5XX 0.00378 30 5YY -0.01496 31 5ZZ -0.02146 32 5XY 0.01157 33 5XZ 0.00495 34 5YZ 0.00171 35 3 C 1S 1.99188 36 2S 0.71122 37 2PX 0.76435 38 2PY 0.74258 39 2PZ 0.57975 40 3S 0.50732 41 3PX 0.21488 42 3PY 0.18166 43 3PZ 0.42167 44 4XX 0.01126 45 4YY 0.00310 46 4ZZ -0.02454 47 4XY 0.01164 48 4XZ 0.00313 49 4YZ 0.00514 50 4 C 1S 1.99189 51 2S 0.71248 52 2PX 0.75812 53 2PY 0.75543 54 2PZ 0.55975 55 3S 0.51817 56 3PX 0.15946 57 3PY 0.24343 58 3PZ 0.41710 59 4XX 0.00057 60 4YY 0.01492 61 4ZZ -0.02477 62 4XY 0.01062 63 4XZ 0.00671 64 4YZ 0.00204 65 5 C 1S 1.99188 66 2S 0.71122 67 2PX 0.76435 68 2PY 0.74258 69 2PZ 0.57975 70 3S 0.50732 71 3PX 0.21488 72 3PY 0.18166 73 3PZ 0.42167 74 4XX 0.01126 75 4YY 0.00310 76 4ZZ -0.02454 77 4XY 0.01164 78 4XZ 0.00313 79 4YZ 0.00514 80 6 C 1S 1.99191 81 2S 0.71970 82 2PX 0.64664 83 2PY 0.74943 84 2PZ 0.61460 85 3S 0.50373 86 3PX 0.20203 87 3PY 0.19308 88 3PZ 0.42249 89 4XX 0.00942 90 4YY 0.00518 91 4ZZ -0.02469 92 4XY 0.01642 93 4XZ 0.00718 94 4YZ 0.00717 95 7 C 1S 1.99188 96 2S 0.71188 97 2PX 0.73979 98 2PY 0.76274 99 2PZ 0.58959 100 3S 0.50748 101 3PX 0.15272 102 3PY 0.24545 103 3PZ 0.41618 104 4XX -0.00015 105 4YY 0.01488 106 4ZZ -0.02472 107 4XY 0.01098 108 4XZ 0.00621 109 4YZ 0.00243 110 8 H 1S 0.52862 111 2S 0.30979 112 9 H 1S 0.53100 113 2S 0.31725 114 10 H 1S 0.52862 115 2S 0.30979 116 11 Cl 1S 1.99865 117 2S 1.98792 118 2PX 1.98919 119 2PY 1.99129 120 2PZ 1.99244 121 3S 1.46645 122 3PX 1.05742 123 3PY 1.24124 124 3PZ 1.31120 125 4S 0.51753 126 4PX 0.32004 127 4PY 0.52317 128 4PZ 0.62856 129 5XX 0.00378 130 5YY -0.01496 131 5ZZ -0.02146 132 5XY 0.01157 133 5XZ 0.00495 134 5YZ 0.00171 135 12 H 1S 0.52549 136 2S 0.29610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930620 0.241537 0.531410 -0.023391 -0.034558 -0.019987 2 Cl 0.241537 16.894552 -0.065841 0.004383 0.000486 0.004503 3 C 0.531410 -0.065841 4.916342 0.529279 -0.036272 -0.034558 4 C -0.023391 0.004383 0.529279 4.851697 0.529279 -0.023391 5 C -0.034558 0.000486 -0.036272 0.529279 4.916342 0.531410 6 C -0.019987 0.004503 -0.034558 -0.023391 0.531410 4.930620 7 C 0.509060 -0.066898 -0.046654 -0.035196 -0.046654 0.509060 8 H -0.041560 -0.000500 0.362337 -0.037413 0.004482 0.000453 9 H 0.004342 -0.000165 -0.040198 0.363379 -0.040198 0.004342 10 H 0.000453 0.000010 0.004482 -0.037413 0.362337 -0.041560 11 Cl 0.004503 -0.000175 0.000486 0.004383 -0.065841 0.241537 12 H -0.038122 -0.001199 0.004222 0.000315 0.004222 -0.038122 7 8 9 10 11 12 1 C 0.509060 -0.041560 0.004342 0.000453 0.004503 -0.038122 2 Cl -0.066898 -0.000500 -0.000165 0.000010 -0.000175 -0.001199 3 C -0.046654 0.362337 -0.040198 0.004482 0.000486 0.004222 4 C -0.035196 -0.037413 0.363379 -0.037413 0.004383 0.000315 5 C -0.046654 0.004482 -0.040198 0.362337 -0.065841 0.004222 6 C 0.509060 0.000453 0.004342 -0.041560 0.241537 -0.038122 7 C 4.999126 0.004578 0.000715 0.004578 -0.066898 0.362541 8 H 0.004578 0.551772 -0.005465 -0.000137 0.000010 -0.000147 9 H 0.000715 -0.005465 0.567116 -0.005465 -0.000165 0.000013 10 H 0.004578 -0.000137 -0.005465 0.551772 -0.000500 -0.000147 11 Cl -0.066898 0.000010 -0.000165 -0.000500 16.894552 -0.001199 12 H 0.362541 -0.000147 0.000013 -0.000147 -0.001199 0.529210 Mulliken atomic charges: 1 1 C -0.064307 2 Cl -0.010692 3 C -0.125037 4 C -0.125911 5 C -0.125037 6 C -0.064307 7 C -0.127358 8 H 0.161590 9 H 0.151750 10 H 0.161590 11 Cl -0.010692 12 H 0.178411 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064307 2 Cl -0.010692 3 C 0.036554 4 C 0.025839 5 C 0.036554 6 C -0.064307 7 C 0.051053 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010692 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.466716 2 Cl -0.345347 3 C -0.149568 4 C 0.057745 5 C -0.149568 6 C 0.466716 7 C -0.216479 8 H 0.057029 9 H 0.023158 10 H 0.057029 11 Cl -0.345347 12 H 0.077916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466716 2 Cl -0.345347 3 C -0.092539 4 C 0.080903 5 C -0.092539 6 C 0.466716 7 C -0.138564 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.345347 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8082 Z= 0.0000 Tot= 1.8082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1321 YY= -53.0141 ZZ= -61.7374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1709 YY= 5.9471 ZZ= -2.7762 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.6186 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7255 XXZ= 0.0000 XZZ= 0.0000 YZZ= -4.4544 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.3858 YYYY= -479.8784 ZZZZ= -65.3641 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -299.0480 XXZZ= -249.8532 YYZZ= -105.9878 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.507731079773D+02 E-N=-3.623318285162D+03 KE= 1.146334415392D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55724 136.90708 2 (A)--O -101.55724 136.90710 3 (A)--O -10.26821 15.88419 4 (A)--O -10.26820 15.88330 5 (A)--O -10.22022 15.87979 6 (A)--O -10.21823 15.87819 7 (A)--O -10.21577 15.87945 8 (A)--O -10.21571 15.88306 9 (A)--O -9.47356 21.54761 10 (A)--O -9.47356 21.54763 11 (A)--O -7.23759 20.52926 12 (A)--O -7.23759 20.52907 13 (A)--O -7.22780 20.55511 14 (A)--O -7.22780 20.55515 15 (A)--O -7.22748 20.54934 16 (A)--O -7.22746 20.55188 17 (A)--O -0.91206 1.89163 18 (A)--O -0.87792 2.54300 19 (A)--O -0.83206 2.30992 20 (A)--O -0.76182 1.89258 21 (A)--O -0.74222 2.06290 22 (A)--O -0.63059 1.54591 23 (A)--O -0.60897 1.84433 24 (A)--O -0.53539 1.20957 25 (A)--O -0.49143 1.45867 26 (A)--O -0.47874 1.76773 27 (A)--O -0.44834 1.45319 28 (A)--O -0.44505 1.75615 29 (A)--O -0.41653 1.14756 30 (A)--O -0.38449 1.57015 31 (A)--O -0.38421 1.76598 32 (A)--O -0.36692 1.84889 33 (A)--O -0.32730 1.83880 34 (A)--O -0.32509 2.34373 35 (A)--O -0.31832 2.38715 36 (A)--O -0.26699 1.43976 37 (A)--O -0.25438 1.62236 38 (A)--V -0.02662 1.41516 39 (A)--V -0.02570 1.50653 40 (A)--V 0.00294 2.17557 41 (A)--V 0.04725 2.24030 42 (A)--V 0.10890 1.12676 43 (A)--V 0.12969 1.69280 44 (A)--V 0.14849 1.24395 45 (A)--V 0.15241 1.21499 46 (A)--V 0.17095 1.24562 47 (A)--V 0.23580 1.53646 48 (A)--V 0.26207 1.46693 49 (A)--V 0.27434 1.55349 50 (A)--V 0.27925 1.76475 51 (A)--V 0.37103 1.91875 52 (A)--V 0.37718 1.92407 53 (A)--V 0.39654 2.41188 54 (A)--V 0.40114 2.72661 55 (A)--V 0.42608 2.69605 56 (A)--V 0.43110 2.57447 57 (A)--V 0.44404 2.63582 58 (A)--V 0.46290 2.72178 59 (A)--V 0.47324 1.67544 60 (A)--V 0.50529 2.00419 61 (A)--V 0.51455 2.07350 62 (A)--V 0.55091 2.44565 63 (A)--V 0.57832 2.36313 64 (A)--V 0.58157 2.42243 65 (A)--V 0.58244 2.06607 66 (A)--V 0.59390 2.04969 67 (A)--V 0.59677 2.11225 68 (A)--V 0.59808 2.78149 69 (A)--V 0.63621 2.23243 70 (A)--V 0.63803 2.28573 71 (A)--V 0.70864 2.39584 72 (A)--V 0.72917 2.42442 73 (A)--V 0.75957 2.57919 74 (A)--V 0.80382 2.72232 75 (A)--V 0.81131 2.42177 76 (A)--V 0.82889 2.66156 77 (A)--V 0.84474 2.51201 78 (A)--V 0.85521 2.58637 79 (A)--V 0.86152 2.61914 80 (A)--V 0.86713 2.61659 81 (A)--V 0.88932 2.56655 82 (A)--V 0.90980 2.53031 83 (A)--V 0.91131 2.43213 84 (A)--V 0.91556 2.65196 85 (A)--V 0.93465 2.72192 86 (A)--V 0.94788 2.92063 87 (A)--V 0.99918 2.33332 88 (A)--V 1.03560 2.28109 89 (A)--V 1.07042 3.01976 90 (A)--V 1.11125 2.34015 91 (A)--V 1.11203 3.03674 92 (A)--V 1.15496 2.53268 93 (A)--V 1.20956 2.52568 94 (A)--V 1.22194 2.40103 95 (A)--V 1.29503 2.81718 96 (A)--V 1.36635 2.80634 97 (A)--V 1.41079 2.63757 98 (A)--V 1.41404 2.61587 99 (A)--V 1.41502 2.85839 100 (A)--V 1.44859 2.66733 101 (A)--V 1.45593 2.66679 102 (A)--V 1.52676 2.77637 103 (A)--V 1.55818 2.82297 104 (A)--V 1.73659 3.01579 105 (A)--V 1.78041 3.22334 106 (A)--V 1.81904 3.29888 107 (A)--V 1.88429 3.30165 108 (A)--V 1.92727 3.61706 109 (A)--V 1.95368 3.47922 110 (A)--V 2.05299 3.66817 111 (A)--V 2.05909 3.69831 112 (A)--V 2.11826 3.35812 113 (A)--V 2.11961 3.34666 114 (A)--V 2.12165 3.56900 115 (A)--V 2.13639 3.55459 116 (A)--V 2.26985 3.56421 117 (A)--V 2.27380 3.55871 118 (A)--V 2.29179 3.55040 119 (A)--V 2.50148 4.04922 120 (A)--V 2.54463 4.03420 121 (A)--V 2.61964 3.93051 122 (A)--V 2.62882 4.55754 123 (A)--V 2.67474 4.52755 124 (A)--V 2.71759 4.54885 125 (A)--V 2.73127 4.58377 126 (A)--V 2.76414 4.23700 127 (A)--V 2.99288 4.95139 128 (A)--V 3.32716 5.42543 129 (A)--V 4.03614 10.51516 130 (A)--V 4.04898 10.77364 131 (A)--V 4.08229 10.23481 132 (A)--V 4.22899 12.10277 133 (A)--V 4.25150 12.45584 134 (A)--V 4.32915 11.84590 135 (A)--V 4.35568 12.33547 136 (A)--V 4.63550 10.58602 Total kinetic energy from orbitals= 1.146334415392D+03 Exact polarizability: 114.917 0.000 88.769 0.000 0.000 30.442 Approx polarizability: 176.660 0.000 147.491 0.000 0.000 45.917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073197 0.000054743 0.000000034 2 17 -0.000037300 0.000016156 -0.000000016 3 6 0.000095493 -0.000026979 -0.000000047 4 6 -0.000036333 0.000063525 0.000000003 5 6 -0.000024910 -0.000096168 0.000000041 6 6 -0.000010345 0.000090645 -0.000000087 7 6 0.000105770 -0.000184038 0.000000009 8 1 -0.000020547 -0.000007825 0.000000033 9 1 -0.000003683 0.000006402 -0.000000006 10 1 0.000017094 0.000013819 -0.000000002 11 17 0.000004813 0.000040433 0.000000027 12 1 -0.000016854 0.000029286 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184038 RMS 0.000050629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000073( 1) 0.000055( 13) 0.000000( 25) 2 Cl -0.000037( 2) 0.000016( 14) 0.000000( 26) 3 C 0.000095( 3) -0.000027( 15) 0.000000( 27) 4 C -0.000036( 4) 0.000064( 16) 0.000000( 28) 5 C -0.000025( 5) -0.000096( 17) 0.000000( 29) 6 C -0.000010( 6) 0.000091( 18) 0.000000( 30) 7 C 0.000106( 7) -0.000184( 19) 0.000000( 31) 8 H -0.000021( 8) -0.000008( 20) 0.000000( 32) 9 H -0.000004( 9) 0.000006( 21) 0.000000( 33) 10 H 0.000017( 10) 0.000014( 22) 0.000000( 34) 11 Cl 0.000005( 11) 0.000040( 23) 0.000000( 35) 12 H -0.000017( 12) 0.000029( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000184038 RMS 0.000050629 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079819 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) = -1151.43974686 A.U. after 10 cycles Convg = 0.5427D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56220-101.55233 -10.26973 -10.26668 -10.22022 Alpha occ. eigenvalues -- -10.21825 -10.21711 -10.21435 -9.47859 -9.46859 Alpha occ. eigenvalues -- -7.24253 -7.23285 -7.23269 -7.23255 -7.22280 Alpha occ. eigenvalues -- -7.22244 -0.91233 -0.87788 -0.83194 -0.76183 Alpha occ. eigenvalues -- -0.74218 -0.63060 -0.60900 -0.53545 -0.49145 Alpha occ. eigenvalues -- -0.47884 -0.44858 -0.44479 -0.41669 -0.38459 Alpha occ. eigenvalues -- -0.38398 -0.36710 -0.32783 -0.32713 -0.31555 Alpha occ. eigenvalues -- -0.26710 -0.25415 Alpha virt. eigenvalues -- -0.02665 -0.02567 0.00252 0.04763 0.10856 Alpha virt. eigenvalues -- 0.12971 0.14804 0.15265 0.17142 0.23569 Alpha virt. eigenvalues -- 0.26212 0.27390 0.27960 0.37075 0.37676 Alpha virt. eigenvalues -- 0.39310 0.40406 0.42719 0.42882 0.44624 Alpha virt. eigenvalues -- 0.46291 0.47335 0.50529 0.51453 0.55089 Alpha virt. eigenvalues -- 0.57832 0.58149 0.58237 0.59384 0.59679 Alpha virt. eigenvalues -- 0.59838 0.63611 0.63817 0.70870 0.72892 Alpha virt. eigenvalues -- 0.75979 0.80309 0.81179 0.82866 0.84464 Alpha virt. eigenvalues -- 0.85556 0.85845 0.87011 0.88941 0.90676 Alpha virt. eigenvalues -- 0.91442 0.91540 0.93465 0.94806 0.99926 Alpha virt. eigenvalues -- 1.03552 1.07016 1.11116 1.11246 1.15495 Alpha virt. eigenvalues -- 1.20959 1.22193 1.29490 1.36647 1.41078 Alpha virt. eigenvalues -- 1.41404 1.41507 1.44853 1.45600 1.52670 Alpha virt. eigenvalues -- 1.55825 1.73659 1.78040 1.81903 1.88424 Alpha virt. eigenvalues -- 1.92733 1.95368 2.05298 2.05910 2.11824 Alpha virt. eigenvalues -- 2.11963 2.12165 2.13639 2.26985 2.27381 Alpha virt. eigenvalues -- 2.29179 2.50147 2.54463 2.61964 2.62882 Alpha virt. eigenvalues -- 2.67474 2.71759 2.73127 2.76415 2.99289 Alpha virt. eigenvalues -- 3.32716 4.03589 4.04920 4.08228 4.22871 Alpha virt. eigenvalues -- 4.25168 4.32902 4.35591 4.63551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925702 0.246280 0.529772 -0.023315 -0.034777 -0.019963 2 Cl 0.246280 16.874322 -0.065542 0.004318 0.000506 0.004547 3 C 0.529772 -0.065542 4.916722 0.528930 -0.036277 -0.034325 4 C -0.023315 0.004318 0.528930 4.851783 0.529517 -0.023462 5 C -0.034777 0.000506 -0.036277 0.529517 4.916353 0.532925 6 C -0.019963 0.004547 -0.034325 -0.023462 0.532925 4.936222 7 C 0.509734 -0.067203 -0.048132 -0.035174 -0.045258 0.508086 8 H -0.039918 -0.000476 0.362821 -0.036918 0.004404 0.000467 9 H 0.004319 -0.000161 -0.039251 0.363375 -0.041146 0.004366 10 H 0.000438 0.000010 0.004561 -0.037909 0.361720 -0.043264 11 Cl 0.004458 -0.000175 0.000464 0.004448 -0.066158 0.236570 12 H -0.036944 -0.001090 0.004263 0.000315 0.004181 -0.039298 7 8 9 10 11 12 1 C 0.509734 -0.039918 0.004319 0.000438 0.004458 -0.036944 2 Cl -0.067203 -0.000476 -0.000161 0.000010 -0.000175 -0.001090 3 C -0.048132 0.362821 -0.039251 0.004561 0.000464 0.004263 4 C -0.035174 -0.036918 0.363375 -0.037909 0.004448 0.000315 5 C -0.045258 0.004404 -0.041146 0.361720 -0.066158 0.004181 6 C 0.508086 0.000467 0.004366 -0.043264 0.236570 -0.039298 7 C 4.999478 0.004530 0.000715 0.004626 -0.066587 0.362536 8 H 0.004530 0.540181 -0.005353 -0.000137 0.000010 -0.000144 9 H 0.000715 -0.005353 0.567121 -0.005580 -0.000169 0.000013 10 H 0.004626 -0.000137 -0.005580 0.563685 -0.000529 -0.000149 11 Cl -0.066587 0.000010 -0.000169 -0.000529 16.914949 -0.001308 12 H 0.362536 -0.000144 0.000013 -0.000149 -0.001308 0.529216 Mulliken atomic charges: 1 1 C -0.065785 2 Cl 0.004664 3 C -0.124008 4 C -0.125908 5 C -0.125990 6 C -0.062872 7 C -0.127351 8 H 0.170534 9 H 0.151752 10 H 0.152528 11 Cl -0.025973 12 H 0.178409 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065785 2 Cl 0.004664 3 C 0.046526 4 C 0.025844 5 C 0.026538 6 C -0.062872 7 C 0.051058 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.025973 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.467955 2 Cl -0.331393 3 C -0.147178 4 C 0.057916 5 C -0.152234 6 C 0.465831 7 C -0.216552 8 H 0.063767 9 H 0.023168 10 H 0.050226 11 Cl -0.359424 12 H 0.077918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.467955 2 Cl -0.331393 3 C -0.083411 4 C 0.081084 5 C -0.102008 6 C 0.465831 7 C -0.138634 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.359424 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5520 Y= 1.8075 Z= 0.0000 Tot= 1.8899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1325 YY= -53.0151 ZZ= -61.7377 XY= 0.0712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1707 YY= 5.9466 ZZ= -2.7759 XY= 0.0712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4928 YYY= 4.6159 ZZZ= 0.0000 XYY= -1.2430 XXY= 5.7214 XXZ= 0.0000 XZZ= -0.3651 YZZ= -4.4552 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.4120 YYYY= -479.8866 ZZZZ= -65.3646 XXXY= 2.8289 XXXZ= -0.0011 YYYX= -0.3755 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -299.0587 XXZZ= -249.8529 YYZZ= -105.9889 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0710 N-N= 4.507731079819D+02 E-N=-3.623317777568D+03 KE= 1.146334330604D+03 Exact polarizability: 114.935 0.280 88.773 0.000 0.000 30.442 Approx polarizability: 176.711 0.697 147.508 0.000 0.000 45.918 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001842351 -0.000835526 -0.000000039 2 17 0.001282621 0.000643313 0.000000019 3 6 0.000266850 0.000252935 0.000000049 4 6 -0.000226904 0.000071995 -0.000000004 5 6 0.000413930 -0.000373877 -0.000000040 6 6 -0.001905995 0.000985381 0.000000084 7 6 0.000923781 -0.000221585 -0.000000008 8 1 0.000037276 -0.000068976 -0.000000033 9 1 -0.000076655 0.000008298 0.000000006 10 1 0.000018159 0.000086074 0.000000003 11 17 0.001274910 -0.000580631 -0.000000025 12 1 -0.000165623 0.000032600 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905995 RMS 0.000627416 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079726 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) = -1151.43974686 A.U. after 10 cycles Convg = 0.5427D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56220-101.55233 -10.26973 -10.26668 -10.22022 Alpha occ. eigenvalues -- -10.21825 -10.21711 -10.21435 -9.47859 -9.46859 Alpha occ. eigenvalues -- -7.24253 -7.23285 -7.23269 -7.23255 -7.22280 Alpha occ. eigenvalues -- -7.22244 -0.91233 -0.87788 -0.83194 -0.76183 Alpha occ. eigenvalues -- -0.74218 -0.63060 -0.60900 -0.53545 -0.49145 Alpha occ. eigenvalues -- -0.47884 -0.44858 -0.44479 -0.41669 -0.38459 Alpha occ. eigenvalues -- -0.38398 -0.36710 -0.32783 -0.32713 -0.31555 Alpha occ. eigenvalues -- -0.26710 -0.25415 Alpha virt. eigenvalues -- -0.02665 -0.02567 0.00252 0.04763 0.10856 Alpha virt. eigenvalues -- 0.12971 0.14804 0.15265 0.17142 0.23569 Alpha virt. eigenvalues -- 0.26212 0.27390 0.27960 0.37075 0.37676 Alpha virt. eigenvalues -- 0.39310 0.40406 0.42719 0.42882 0.44624 Alpha virt. eigenvalues -- 0.46291 0.47335 0.50529 0.51453 0.55089 Alpha virt. eigenvalues -- 0.57832 0.58149 0.58237 0.59384 0.59679 Alpha virt. eigenvalues -- 0.59838 0.63611 0.63817 0.70870 0.72892 Alpha virt. eigenvalues -- 0.75979 0.80309 0.81179 0.82866 0.84464 Alpha virt. eigenvalues -- 0.85556 0.85845 0.87011 0.88941 0.90676 Alpha virt. eigenvalues -- 0.91442 0.91540 0.93465 0.94806 0.99926 Alpha virt. eigenvalues -- 1.03552 1.07016 1.11116 1.11246 1.15495 Alpha virt. eigenvalues -- 1.20959 1.22193 1.29490 1.36647 1.41078 Alpha virt. eigenvalues -- 1.41404 1.41507 1.44853 1.45600 1.52670 Alpha virt. eigenvalues -- 1.55825 1.73659 1.78040 1.81903 1.88424 Alpha virt. eigenvalues -- 1.92733 1.95368 2.05298 2.05910 2.11824 Alpha virt. eigenvalues -- 2.11963 2.12165 2.13639 2.26985 2.27381 Alpha virt. eigenvalues -- 2.29179 2.50147 2.54463 2.61964 2.62882 Alpha virt. eigenvalues -- 2.67474 2.71759 2.73127 2.76415 2.99289 Alpha virt. eigenvalues -- 3.32716 4.03589 4.04920 4.08228 4.22871 Alpha virt. eigenvalues -- 4.25168 4.32902 4.35591 4.63551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936222 0.236570 0.532925 -0.023462 -0.034325 -0.019963 2 Cl 0.236570 16.914949 -0.066158 0.004448 0.000464 0.004458 3 C 0.532925 -0.066158 4.916354 0.529516 -0.036277 -0.034777 4 C -0.023462 0.004448 0.529516 4.851783 0.528931 -0.023315 5 C -0.034325 0.000464 -0.036277 0.528931 4.916722 0.529772 6 C -0.019963 0.004458 -0.034777 -0.023315 0.529772 4.925702 7 C 0.508086 -0.066587 -0.045258 -0.035174 -0.048132 0.509734 8 H -0.043264 -0.000529 0.361720 -0.037909 0.004561 0.000438 9 H 0.004366 -0.000169 -0.041146 0.363375 -0.039251 0.004319 10 H 0.000467 0.000010 0.004404 -0.036918 0.362821 -0.039918 11 Cl 0.004547 -0.000175 0.000506 0.004318 -0.065542 0.246280 12 H -0.039298 -0.001308 0.004181 0.000315 0.004263 -0.036944 7 8 9 10 11 12 1 C 0.508086 -0.043264 0.004366 0.000467 0.004547 -0.039298 2 Cl -0.066587 -0.000529 -0.000169 0.000010 -0.000175 -0.001308 3 C -0.045258 0.361720 -0.041146 0.004404 0.000506 0.004181 4 C -0.035174 -0.037909 0.363375 -0.036918 0.004318 0.000315 5 C -0.048132 0.004561 -0.039251 0.362821 -0.065542 0.004263 6 C 0.509734 0.000438 0.004319 -0.039918 0.246280 -0.036944 7 C 4.999478 0.004626 0.000715 0.004530 -0.067203 0.362536 8 H 0.004626 0.563685 -0.005580 -0.000137 0.000010 -0.000149 9 H 0.000715 -0.005580 0.567121 -0.005353 -0.000161 0.000013 10 H 0.004530 -0.000137 -0.005353 0.540181 -0.000476 -0.000144 11 Cl -0.067203 0.000010 -0.000161 -0.000476 16.874322 -0.001090 12 H 0.362536 -0.000149 0.000013 -0.000144 -0.001090 0.529216 Mulliken atomic charges: 1 1 C -0.062872 2 Cl -0.025973 3 C -0.125990 4 C -0.125908 5 C -0.124008 6 C -0.065785 7 C -0.127351 8 H 0.152528 9 H 0.151752 10 H 0.170534 11 Cl 0.004664 12 H 0.178409 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062872 2 Cl -0.025973 3 C 0.026538 4 C 0.025844 5 C 0.046526 6 C -0.065785 7 C 0.051058 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl 0.004664 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.465831 2 Cl -0.359424 3 C -0.152234 4 C 0.057916 5 C -0.147178 6 C 0.467955 7 C -0.216552 8 H 0.050226 9 H 0.023168 10 H 0.063767 11 Cl -0.331393 12 H 0.077918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.465831 2 Cl -0.359424 3 C -0.102008 4 C 0.081084 5 C -0.083411 6 C 0.467955 7 C -0.138634 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.331393 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5520 Y= 1.8075 Z= 0.0000 Tot= 1.8899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1325 YY= -53.0151 ZZ= -61.7377 XY= -0.0712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1707 YY= 5.9466 ZZ= -2.7759 XY= -0.0712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4928 YYY= 4.6159 ZZZ= 0.0000 XYY= 1.2430 XXY= 5.7214 XXZ= 0.0000 XZZ= 0.3651 YZZ= -4.4552 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.4120 YYYY= -479.8866 ZZZZ= -65.3646 XXXY= -2.8289 XXXZ= -0.0011 YYYX= 0.3755 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -299.0587 XXZZ= -249.8529 YYZZ= -105.9889 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= -0.0710 N-N= 4.507731079726D+02 E-N=-3.623317777552D+03 KE= 1.146334330603D+03 Exact polarizability: 114.935 -0.281 88.773 0.000 0.000 30.442 Approx polarizability: 176.711 -0.697 147.508 0.000 0.000 45.918 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001905922 0.000985598 -0.000000029 2 17 -0.001274964 -0.000580677 0.000000013 3 6 -0.000413714 -0.000373934 0.000000046 4 6 0.000226547 0.000071994 -0.000000002 5 6 -0.000266633 0.000252991 -0.000000041 6 6 0.001842279 -0.000835743 0.000000091 7 6 -0.000923631 -0.000221585 -0.000000011 8 1 -0.000018154 0.000086079 -0.000000033 9 1 0.000076657 0.000008298 0.000000006 10 1 -0.000037271 -0.000068982 0.000000002 11 17 -0.001282674 0.000643359 -0.000000029 12 1 0.000165638 0.000032600 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905922 RMS 0.000627415 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079773 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) = -1151.43835591 A.U. after 10 cycles Convg = 0.2405D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55625-101.55625 -10.26899 -10.26899 -10.22138 Alpha occ. eigenvalues -- -10.22024 -10.21803 -10.21799 -9.47253 -9.47253 Alpha occ. eigenvalues -- -7.23659 -7.23659 -7.22676 -7.22676 -7.22642 Alpha occ. eigenvalues -- -7.22640 -0.91256 -0.87741 -0.83279 -0.76274 Alpha occ. eigenvalues -- -0.74363 -0.63241 -0.61002 -0.53703 -0.49288 Alpha occ. eigenvalues -- -0.47987 -0.44948 -0.44603 -0.41728 -0.38601 Alpha occ. eigenvalues -- -0.38563 -0.36633 -0.32775 -0.32403 -0.31718 Alpha occ. eigenvalues -- -0.26775 -0.25530 Alpha virt. eigenvalues -- -0.02819 -0.02723 0.00329 0.04773 0.10325 Alpha virt. eigenvalues -- 0.12805 0.14788 0.15008 0.16670 0.23599 Alpha virt. eigenvalues -- 0.25945 0.27200 0.27908 0.37100 0.37773 Alpha virt. eigenvalues -- 0.39805 0.40330 0.42694 0.43250 0.44552 Alpha virt. eigenvalues -- 0.46437 0.47195 0.50368 0.51274 0.54913 Alpha virt. eigenvalues -- 0.57589 0.57886 0.58140 0.59207 0.59534 Alpha virt. eigenvalues -- 0.59734 0.63470 0.63673 0.70699 0.72929 Alpha virt. eigenvalues -- 0.75910 0.80111 0.80905 0.82873 0.84311 Alpha virt. eigenvalues -- 0.85440 0.86273 0.86825 0.88699 0.91042 Alpha virt. eigenvalues -- 0.91167 0.91485 0.93463 0.94568 0.99800 Alpha virt. eigenvalues -- 1.03400 1.07080 1.10860 1.11256 1.15386 Alpha virt. eigenvalues -- 1.20838 1.22043 1.29495 1.36660 1.40923 Alpha virt. eigenvalues -- 1.41200 1.41340 1.44722 1.45380 1.52574 Alpha virt. eigenvalues -- 1.55733 1.73501 1.77886 1.81764 1.88169 Alpha virt. eigenvalues -- 1.92572 1.95289 2.05135 2.05779 2.11681 Alpha virt. eigenvalues -- 2.11798 2.12007 2.13469 2.26833 2.27216 Alpha virt. eigenvalues -- 2.29021 2.49991 2.54291 2.61802 2.62709 Alpha virt. eigenvalues -- 2.67339 2.71604 2.72967 2.76256 2.99129 Alpha virt. eigenvalues -- 3.32551 4.03540 4.04800 4.07989 4.22810 Alpha virt. eigenvalues -- 4.25178 4.32821 4.35557 4.63402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928258 0.244032 0.531290 -0.023207 -0.034410 -0.019846 2 Cl 0.244032 16.883969 -0.066299 0.004424 0.000493 0.004405 3 C 0.531290 -0.066299 4.921243 0.527855 -0.035933 -0.034410 4 C -0.023207 0.004424 0.527855 4.857862 0.527856 -0.023207 5 C -0.034410 0.000493 -0.035933 0.527856 4.921243 0.531290 6 C -0.019846 0.004405 -0.034410 -0.023207 0.531290 4.928258 7 C 0.508049 -0.066453 -0.047560 -0.034777 -0.047560 0.508049 8 H -0.041188 -0.000386 0.361537 -0.038895 0.004540 0.000438 9 H 0.004444 -0.000167 -0.041395 0.361915 -0.041395 0.004444 10 H 0.000438 0.000010 0.004540 -0.038895 0.361537 -0.041188 11 Cl 0.004405 -0.000170 0.000493 0.004424 -0.066299 0.244032 12 H -0.037024 -0.001218 0.004145 0.000338 0.004145 -0.037024 7 8 9 10 11 12 1 C 0.508049 -0.041188 0.004444 0.000438 0.004405 -0.037024 2 Cl -0.066453 -0.000386 -0.000167 0.000010 -0.000170 -0.001218 3 C -0.047560 0.361537 -0.041395 0.004540 0.000493 0.004145 4 C -0.034777 -0.038895 0.361915 -0.038895 0.004424 0.000338 5 C -0.047560 0.004540 -0.041395 0.361537 -0.066299 0.004145 6 C 0.508049 0.000438 0.004444 -0.041188 0.244032 -0.037024 7 C 4.999880 0.004668 0.000693 0.004668 -0.066453 0.362962 8 H 0.004668 0.559886 -0.005652 -0.000140 0.000010 -0.000146 9 H 0.000693 -0.005652 0.582932 -0.005652 -0.000167 0.000013 10 H 0.004668 -0.000140 -0.005652 0.559886 -0.000386 -0.000146 11 Cl -0.066453 0.000010 -0.000167 -0.000386 16.883969 -0.001218 12 H 0.362962 -0.000146 0.000013 -0.000146 -0.001218 0.517179 Mulliken atomic charges: 1 1 C -0.065242 2 Cl -0.002640 3 C -0.125507 4 C -0.125693 5 C -0.125507 6 C -0.065242 7 C -0.126166 8 H 0.155328 9 H 0.139987 10 H 0.155328 11 Cl -0.002640 12 H 0.187993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065242 2 Cl -0.002640 3 C 0.029822 4 C 0.014294 5 C 0.029822 6 C -0.065242 7 C 0.061827 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.002640 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.470424 2 Cl -0.338400 3 C -0.152878 4 C 0.057439 5 C -0.152878 6 C 0.470424 7 C -0.217776 8 H 0.052220 9 H 0.013216 10 H 0.052220 11 Cl -0.338400 12 H 0.084387 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.470424 2 Cl -0.338400 3 C -0.100658 4 C 0.070655 5 C -0.100658 6 C 0.470424 7 C -0.133389 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.338400 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.3815 Z= 0.0000 Tot= 1.3815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8405 YY= -53.4017 ZZ= -61.7309 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8495 YY= 5.5893 ZZ= -2.7398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8658 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.2576 XXZ= 0.0000 XZZ= 0.0000 YZZ= -4.7053 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.7752 YYYY= -485.2980 ZZZZ= -65.3432 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -298.6420 XXZZ= -249.6169 YYZZ= -106.2053 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.507731079773D+02 E-N=-3.623286627474D+03 KE= 1.146333563332D+03 Exact polarizability: 115.201 0.000 88.906 0.000 0.000 30.439 Approx polarizability: 177.341 0.000 147.624 0.000 0.000 45.917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831231 -0.000651258 -0.000000036 2 17 0.000564751 0.000540807 0.000000017 3 6 0.000226888 0.000249265 0.000000047 4 6 -0.000000179 -0.000188543 -0.000000003 5 6 -0.000226671 0.000249321 -0.000000041 6 6 0.000831158 -0.000651475 0.000000089 7 6 0.000000075 -0.000080928 -0.000000009 8 1 -0.000074441 -0.000100528 -0.000000032 9 1 0.000000001 0.000195323 0.000000006 10 1 0.000074446 -0.000100533 0.000000002 11 17 -0.000564804 0.000540853 -0.000000028 12 1 0.000000008 -0.000002304 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831231 RMS 0.000324550 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079773 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) = -1151.44104443 A.U. after 9 cycles Convg = 0.9772D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55827-101.55827 -10.26743 -10.26743 -10.22022 Alpha occ. eigenvalues -- -10.21511 -10.21353 -10.21343 -9.47462 -9.47462 Alpha occ. eigenvalues -- -7.23860 -7.23860 -7.22887 -7.22887 -7.22856 Alpha occ. eigenvalues -- -7.22855 -0.91162 -0.87845 -0.83136 -0.76089 Alpha occ. eigenvalues -- -0.74084 -0.62881 -0.60795 -0.53386 -0.48999 Alpha occ. eigenvalues -- -0.47772 -0.44713 -0.44417 -0.41584 -0.38288 Alpha occ. eigenvalues -- -0.38271 -0.36755 -0.32691 -0.32614 -0.31947 Alpha occ. eigenvalues -- -0.26617 -0.25346 Alpha virt. eigenvalues -- -0.02508 -0.02415 0.00249 0.04673 0.11450 Alpha virt. eigenvalues -- 0.13136 0.14562 0.15692 0.17648 0.23554 Alpha virt. eigenvalues -- 0.26465 0.27664 0.27947 0.37099 0.37657 Alpha virt. eigenvalues -- 0.39499 0.39898 0.42529 0.42967 0.44254 Alpha virt. eigenvalues -- 0.46149 0.47454 0.50689 0.51629 0.55263 Alpha virt. eigenvalues -- 0.58027 0.58350 0.58428 0.59625 0.59810 Alpha virt. eigenvalues -- 0.59886 0.63765 0.63942 0.71040 0.72903 Alpha virt. eigenvalues -- 0.75994 0.80589 0.81333 0.82961 0.84655 Alpha virt. eigenvalues -- 0.85575 0.86031 0.86600 0.89182 0.90917 Alpha virt. eigenvalues -- 0.91096 0.91650 0.93457 0.95014 1.00034 Alpha virt. eigenvalues -- 1.03724 1.07005 1.11150 1.11390 1.15606 Alpha virt. eigenvalues -- 1.21074 1.22343 1.29511 1.36609 1.41238 Alpha virt. eigenvalues -- 1.41603 1.41664 1.44997 1.45806 1.52779 Alpha virt. eigenvalues -- 1.55902 1.73814 1.78194 1.82042 1.88685 Alpha virt. eigenvalues -- 1.92881 1.95451 2.05462 2.06037 2.11971 Alpha virt. eigenvalues -- 2.12121 2.12321 2.13809 2.27137 2.27543 Alpha virt. eigenvalues -- 2.29336 2.50303 2.54632 2.62125 2.63053 Alpha virt. eigenvalues -- 2.67607 2.71913 2.73285 2.76573 2.99447 Alpha virt. eigenvalues -- 3.32880 4.03681 4.04993 4.08470 4.22985 Alpha virt. eigenvalues -- 4.25118 4.33011 4.35580 4.63698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933308 0.238947 0.531376 -0.023569 -0.034697 -0.020124 2 Cl 0.238947 16.905186 -0.065375 0.004344 0.000479 0.004602 3 C 0.531376 -0.065375 4.911771 0.530608 -0.036623 -0.034697 4 C -0.023569 0.004344 0.530608 4.845898 0.530608 -0.023569 5 C -0.034697 0.000479 -0.036623 0.530608 4.911771 0.531376 6 C -0.020124 0.004602 -0.034697 -0.023569 0.531376 4.933308 7 C 0.509986 -0.067350 -0.045769 -0.035615 -0.045769 0.509986 8 H -0.041909 -0.000610 0.363053 -0.035964 0.004425 0.000468 9 H 0.004242 -0.000163 -0.039033 0.364576 -0.039033 0.004242 10 H 0.000468 0.000010 0.004425 -0.035964 0.363053 -0.041910 11 Cl 0.004602 -0.000179 0.000479 0.004344 -0.065375 0.238947 12 H -0.039254 -0.001181 0.004301 0.000290 0.004301 -0.039254 7 8 9 10 11 12 1 C 0.509986 -0.041909 0.004242 0.000468 0.004602 -0.039254 2 Cl -0.067350 -0.000610 -0.000163 0.000010 -0.000179 -0.001181 3 C -0.045769 0.363053 -0.039033 0.004425 0.000479 0.004301 4 C -0.035615 -0.035964 0.364576 -0.035964 0.004344 0.000290 5 C -0.045769 0.004425 -0.039033 0.363053 -0.065375 0.004301 6 C 0.509986 0.000468 0.004242 -0.041910 0.238947 -0.039254 7 C 4.998654 0.004490 0.000735 0.004490 -0.067350 0.361966 8 H 0.004490 0.543798 -0.005285 -0.000135 0.000010 -0.000147 9 H 0.000735 -0.005285 0.551815 -0.005285 -0.000163 0.000013 10 H 0.004490 -0.000135 -0.005285 0.543798 -0.000610 -0.000147 11 Cl -0.067350 0.000010 -0.000163 -0.000610 16.905186 -0.001181 12 H 0.361966 -0.000147 0.000013 -0.000147 -0.001181 0.541596 Mulliken atomic charges: 1 1 C -0.063376 2 Cl -0.018709 3 C -0.124517 4 C -0.125988 5 C -0.124517 6 C -0.063376 7 C -0.128456 8 H 0.167806 9 H 0.163340 10 H 0.167806 11 Cl -0.018709 12 H 0.168697 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063376 2 Cl -0.018709 3 C 0.043289 4 C 0.037352 5 C 0.043289 6 C -0.063376 7 C 0.040242 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.018709 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463161 2 Cl -0.352313 3 C -0.146378 4 C 0.058227 5 C -0.146378 6 C 0.463161 7 C -0.215215 8 H 0.061844 9 H 0.032978 10 H 0.061844 11 Cl -0.352313 12 H 0.071382 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.463161 2 Cl -0.352313 3 C -0.084534 4 C 0.091205 5 C -0.084534 6 C 0.463161 7 C -0.143833 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.352313 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.7533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.2342 Z= 0.0000 Tot= 2.2342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4228 YY= -52.6322 ZZ= -61.7444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4897 YY= 6.3009 ZZ= -2.8112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.3569 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.1899 XXZ= 0.0000 XZZ= 0.0000 YZZ= -4.2043 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1377.9934 YYYY= -474.5521 ZZZZ= -65.3858 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -299.4661 XXZZ= -250.0892 YYZZ= -105.7745 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.507731079773D+02 E-N=-3.623349053759D+03 KE= 1.146335171301D+03 Exact polarizability: 114.640 0.000 88.638 0.000 0.000 30.445 Approx polarizability: 176.010 0.000 147.377 0.000 0.000 45.918 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893893 0.000817150 -0.000000031 2 17 -0.000516445 -0.000494964 0.000000014 3 6 -0.000372740 -0.000384807 0.000000047 4 6 -0.000000179 0.000333322 -0.000000003 5 6 0.000372957 -0.000384751 -0.000000040 6 6 -0.000893966 0.000816933 0.000000086 7 6 0.000000075 -0.000349755 -0.000000009 8 1 0.000109402 0.000118695 -0.000000033 9 1 0.000000001 -0.000136242 0.000000005 10 1 -0.000109397 0.000118690 0.000000002 11 17 0.000516391 -0.000494918 -0.000000026 12 1 0.000000008 0.000040645 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893966 RMS 0.000366536 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079815 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) = -1151.43959603 A.U. after 7 cycles Convg = 0.7158D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55725-101.55725 -10.26821 -10.26821 -10.22022 Alpha occ. eigenvalues -- -10.21823 -10.21577 -10.21571 -9.47357 -9.47357 Alpha occ. eigenvalues -- -7.23759 -7.23759 -7.22781 -7.22781 -7.22748 Alpha occ. eigenvalues -- -7.22747 -0.91207 -0.87792 -0.83206 -0.76182 Alpha occ. eigenvalues -- -0.74223 -0.63060 -0.60898 -0.53540 -0.49143 Alpha occ. eigenvalues -- -0.47874 -0.44834 -0.44506 -0.41653 -0.38449 Alpha occ. eigenvalues -- -0.38421 -0.36692 -0.32730 -0.32509 -0.31832 Alpha occ. eigenvalues -- -0.26699 -0.25438 Alpha virt. eigenvalues -- -0.02662 -0.02570 0.00294 0.04725 0.10890 Alpha virt. eigenvalues -- 0.12969 0.14849 0.15241 0.17094 0.23579 Alpha virt. eigenvalues -- 0.26207 0.27434 0.27925 0.37102 0.37713 Alpha virt. eigenvalues -- 0.39647 0.40112 0.42607 0.43117 0.44412 Alpha virt. eigenvalues -- 0.46289 0.47324 0.50525 0.51455 0.55094 Alpha virt. eigenvalues -- 0.57831 0.58152 0.58231 0.59403 0.59674 Alpha virt. eigenvalues -- 0.59814 0.63622 0.63803 0.70864 0.72918 Alpha virt. eigenvalues -- 0.75957 0.80382 0.81131 0.82889 0.84474 Alpha virt. eigenvalues -- 0.85521 0.86152 0.86713 0.88932 0.90980 Alpha virt. eigenvalues -- 0.91131 0.91556 0.93465 0.94788 0.99919 Alpha virt. eigenvalues -- 1.03560 1.07042 1.11126 1.11204 1.15496 Alpha virt. eigenvalues -- 1.20957 1.22194 1.29503 1.36635 1.41078 Alpha virt. eigenvalues -- 1.41405 1.41501 1.44859 1.45593 1.52676 Alpha virt. eigenvalues -- 1.55818 1.73659 1.78041 1.81904 1.88429 Alpha virt. eigenvalues -- 1.92727 1.95368 2.05299 2.05909 2.11826 Alpha virt. eigenvalues -- 2.11961 2.12165 2.13639 2.26985 2.27380 Alpha virt. eigenvalues -- 2.29178 2.50147 2.54463 2.61963 2.62882 Alpha virt. eigenvalues -- 2.67474 2.71759 2.73127 2.76414 2.99288 Alpha virt. eigenvalues -- 3.32716 4.03613 4.04898 4.08229 4.22899 Alpha virt. eigenvalues -- 4.25150 4.32915 4.35568 4.63550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930673 0.241527 0.531388 -0.023388 -0.034561 -0.019983 2 Cl 0.241527 16.894574 -0.065846 0.004383 0.000486 0.004503 3 C 0.531388 -0.065846 4.916382 0.529267 -0.036271 -0.034561 4 C -0.023388 0.004383 0.529267 4.851723 0.529267 -0.023388 5 C -0.034561 0.000486 -0.036271 0.529267 4.916382 0.531388 6 C -0.019983 0.004503 -0.034561 -0.023388 0.531388 4.930673 7 C 0.509037 -0.066904 -0.046648 -0.035200 -0.046648 0.509037 8 H -0.041561 -0.000501 0.362338 -0.037414 0.004482 0.000453 9 H 0.004342 -0.000165 -0.040199 0.363380 -0.040199 0.004342 10 H 0.000453 0.000010 0.004482 -0.037414 0.362338 -0.041561 11 Cl 0.004503 -0.000175 0.000486 0.004383 -0.065846 0.241527 12 H -0.038123 -0.001200 0.004222 0.000315 0.004222 -0.038123 7 8 9 10 11 12 1 C 0.509037 -0.041561 0.004342 0.000453 0.004503 -0.038123 2 Cl -0.066904 -0.000501 -0.000165 0.000010 -0.000175 -0.001200 3 C -0.046648 0.362338 -0.040199 0.004482 0.000486 0.004222 4 C -0.035200 -0.037414 0.363380 -0.037414 0.004383 0.000315 5 C -0.046648 0.004482 -0.040199 0.362338 -0.065846 0.004222 6 C 0.509037 0.000453 0.004342 -0.041561 0.241527 -0.038123 7 C 4.999177 0.004578 0.000715 0.004578 -0.066904 0.362542 8 H 0.004578 0.551771 -0.005465 -0.000137 0.000010 -0.000147 9 H 0.000715 -0.005465 0.567114 -0.005465 -0.000165 0.000013 10 H 0.004578 -0.000137 -0.005465 0.551771 -0.000501 -0.000147 11 Cl -0.066904 0.000010 -0.000165 -0.000501 16.894574 -0.001200 12 H 0.362542 -0.000147 0.000013 -0.000147 -0.001200 0.529210 Mulliken atomic charges: 1 1 C -0.064306 2 Cl -0.010693 3 C -0.125040 4 C -0.125914 5 C -0.125040 6 C -0.064306 7 C -0.127362 8 H 0.161593 9 H 0.151753 10 H 0.161593 11 Cl -0.010693 12 H 0.178414 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064306 2 Cl -0.010693 3 C 0.036553 4 C 0.025839 5 C 0.036553 6 C -0.064306 7 C 0.051052 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010693 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.466736 2 Cl -0.345353 3 C -0.149617 4 C 0.057773 5 C -0.149617 6 C 0.466736 7 C -0.216478 8 H 0.057043 9 H 0.023162 10 H 0.057043 11 Cl -0.345353 12 H 0.077926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466736 2 Cl -0.345353 3 C -0.092574 4 C 0.080935 5 C -0.092574 6 C 0.466736 7 C -0.138552 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.345353 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8082 Z= -0.1462 Tot= 1.8141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1321 YY= -53.0140 ZZ= -61.7377 XY= 0.0000 XZ= 0.0000 YZ= -0.0214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1708 YY= 5.9472 ZZ= -2.7764 XY= 0.0000 XZ= 0.0000 YZ= -0.0214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.6188 ZZZ= -0.1897 XYY= 0.0000 XXY= 5.7256 XXZ= -0.5632 XZZ= 0.0000 YZZ= -4.4545 YYZ= -0.2696 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.3869 YYYY= -479.8780 ZZZZ= -65.3648 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.2583 ZZZX= -0.0012 ZZZY= -0.0136 XXYY= -299.0481 XXZZ= -249.8542 YYZZ= -105.9883 XXYZ= 0.2463 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.507731079815D+02 E-N=-3.623318153116D+03 KE= 1.146334370959D+03 Exact polarizability: 114.915 0.000 88.767 0.000 -0.003 30.442 Approx polarizability: 176.660 0.000 147.491 0.000 0.002 45.917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035719 0.000083743 -0.000038148 2 17 0.000023913 0.000032391 0.000161400 3 6 -0.000069554 -0.000070886 0.000191036 4 6 -0.000000183 0.000073274 0.000159939 5 6 0.000069773 -0.000070825 0.000190948 6 6 -0.000035797 0.000083523 -0.000038027 7 6 0.000000072 -0.000212460 0.000169378 8 1 0.000021048 0.000003797 -0.000241460 9 1 0.000000002 0.000008138 -0.000220376 10 1 -0.000021040 0.000003793 -0.000241425 11 17 -0.000023960 0.000032434 0.000161357 12 1 0.000000008 0.000033078 -0.000254622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254622 RMS 0.000118360 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. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 450.7731079773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 450.7731079730 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) = -1151.43959603 A.U. after 7 cycles Convg = 0.6823D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55725-101.55725 -10.26821 -10.26821 -10.22022 Alpha occ. eigenvalues -- -10.21823 -10.21577 -10.21571 -9.47357 -9.47357 Alpha occ. eigenvalues -- -7.23759 -7.23759 -7.22781 -7.22781 -7.22748 Alpha occ. eigenvalues -- -7.22747 -0.91207 -0.87792 -0.83206 -0.76182 Alpha occ. eigenvalues -- -0.74223 -0.63060 -0.60898 -0.53540 -0.49143 Alpha occ. eigenvalues -- -0.47874 -0.44834 -0.44506 -0.41653 -0.38449 Alpha occ. eigenvalues -- -0.38421 -0.36692 -0.32730 -0.32509 -0.31832 Alpha occ. eigenvalues -- -0.26699 -0.25438 Alpha virt. eigenvalues -- -0.02662 -0.02570 0.00294 0.04725 0.10890 Alpha virt. eigenvalues -- 0.12969 0.14849 0.15241 0.17094 0.23579 Alpha virt. eigenvalues -- 0.26207 0.27434 0.27925 0.37102 0.37713 Alpha virt. eigenvalues -- 0.39647 0.40112 0.42607 0.43117 0.44412 Alpha virt. eigenvalues -- 0.46289 0.47324 0.50525 0.51455 0.55094 Alpha virt. eigenvalues -- 0.57831 0.58152 0.58231 0.59403 0.59674 Alpha virt. eigenvalues -- 0.59814 0.63622 0.63803 0.70864 0.72918 Alpha virt. eigenvalues -- 0.75957 0.80382 0.81131 0.82889 0.84474 Alpha virt. eigenvalues -- 0.85521 0.86152 0.86713 0.88932 0.90980 Alpha virt. eigenvalues -- 0.91131 0.91556 0.93465 0.94788 0.99919 Alpha virt. eigenvalues -- 1.03560 1.07042 1.11126 1.11204 1.15496 Alpha virt. eigenvalues -- 1.20957 1.22194 1.29503 1.36635 1.41078 Alpha virt. eigenvalues -- 1.41405 1.41501 1.44859 1.45593 1.52676 Alpha virt. eigenvalues -- 1.55818 1.73659 1.78041 1.81904 1.88429 Alpha virt. eigenvalues -- 1.92727 1.95368 2.05299 2.05909 2.11826 Alpha virt. eigenvalues -- 2.11961 2.12165 2.13639 2.26985 2.27380 Alpha virt. eigenvalues -- 2.29178 2.50147 2.54463 2.61963 2.62882 Alpha virt. eigenvalues -- 2.67474 2.71759 2.73127 2.76414 2.99288 Alpha virt. eigenvalues -- 3.32716 4.03613 4.04898 4.08229 4.22899 Alpha virt. eigenvalues -- 4.25150 4.32915 4.35568 4.63550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930673 0.241527 0.531388 -0.023388 -0.034561 -0.019983 2 Cl 0.241527 16.894574 -0.065846 0.004383 0.000486 0.004503 3 C 0.531388 -0.065846 4.916382 0.529267 -0.036271 -0.034561 4 C -0.023388 0.004383 0.529267 4.851723 0.529267 -0.023388 5 C -0.034561 0.000486 -0.036271 0.529267 4.916381 0.531388 6 C -0.019983 0.004503 -0.034561 -0.023388 0.531388 4.930673 7 C 0.509037 -0.066904 -0.046648 -0.035200 -0.046648 0.509037 8 H -0.041561 -0.000501 0.362338 -0.037414 0.004482 0.000453 9 H 0.004342 -0.000165 -0.040199 0.363380 -0.040199 0.004342 10 H 0.000453 0.000010 0.004482 -0.037414 0.362338 -0.041561 11 Cl 0.004503 -0.000175 0.000486 0.004383 -0.065846 0.241527 12 H -0.038123 -0.001200 0.004222 0.000315 0.004222 -0.038123 7 8 9 10 11 12 1 C 0.509037 -0.041561 0.004342 0.000453 0.004503 -0.038123 2 Cl -0.066904 -0.000501 -0.000165 0.000010 -0.000175 -0.001200 3 C -0.046648 0.362338 -0.040199 0.004482 0.000486 0.004222 4 C -0.035200 -0.037414 0.363380 -0.037414 0.004383 0.000315 5 C -0.046648 0.004482 -0.040199 0.362338 -0.065846 0.004222 6 C 0.509037 0.000453 0.004342 -0.041561 0.241527 -0.038123 7 C 4.999177 0.004578 0.000715 0.004578 -0.066904 0.362542 8 H 0.004578 0.551771 -0.005465 -0.000137 0.000010 -0.000147 9 H 0.000715 -0.005465 0.567114 -0.005465 -0.000165 0.000013 10 H 0.004578 -0.000137 -0.005465 0.551771 -0.000501 -0.000147 11 Cl -0.066904 0.000010 -0.000165 -0.000501 16.894574 -0.001200 12 H 0.362542 -0.000147 0.000013 -0.000147 -0.001200 0.529210 Mulliken atomic charges: 1 1 C -0.064306 2 Cl -0.010693 3 C -0.125040 4 C -0.125914 5 C -0.125040 6 C -0.064306 7 C -0.127362 8 H 0.161593 9 H 0.151753 10 H 0.161593 11 Cl -0.010693 12 H 0.178414 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064306 2 Cl -0.010693 3 C 0.036553 4 C 0.025839 5 C 0.036553 6 C -0.064306 7 C 0.051052 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010693 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.466736 2 Cl -0.345353 3 C -0.149617 4 C 0.057773 5 C -0.149617 6 C 0.466736 7 C -0.216478 8 H 0.057043 9 H 0.023162 10 H 0.057043 11 Cl -0.345353 12 H 0.077926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466736 2 Cl -0.345353 3 C -0.092574 4 C 0.080935 5 C -0.092574 6 C 0.466736 7 C -0.138552 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.345353 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1539.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8082 Z= 0.1462 Tot= 1.8141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1321 YY= -53.0140 ZZ= -61.7377 XY= 0.0000 XZ= 0.0000 YZ= 0.0215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1708 YY= 5.9472 ZZ= -2.7764 XY= 0.0000 XZ= 0.0000 YZ= 0.0215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.6188 ZZZ= 0.1896 XYY= 0.0000 XXY= 5.7256 XXZ= 0.5632 XZZ= 0.0000 YZZ= -4.4545 YYZ= 0.2697 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.3869 YYYY= -479.8779 ZZZZ= -65.3648 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= 0.2579 ZZZX= -0.0012 ZZZY= 0.0129 XXYY= -299.0481 XXZZ= -249.8542 YYZZ= -105.9883 XXYZ= -0.2464 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.507731079730D+02 E-N=-3.623318153194D+03 KE= 1.146334370969D+03 Exact polarizability: 114.915 0.000 88.767 0.000 0.003 30.442 Approx polarizability: 176.660 0.000 147.491 0.000 -0.001 45.917 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035726 0.000083747 0.000038081 2 17 0.000023904 0.000032386 -0.000161368 3 6 -0.000069551 -0.000070880 -0.000190942 4 6 -0.000000174 0.000073271 -0.000159945 5 6 0.000069765 -0.000070829 -0.000191029 6 6 -0.000035794 0.000083533 0.000038202 7 6 0.000000079 -0.000212460 -0.000169397 8 1 0.000021045 0.000003797 0.000241395 9 1 0.000000000 0.000008134 0.000220387 10 1 -0.000021043 0.000003791 0.000241430 11 17 -0.000023965 0.000032435 -0.000161411 12 1 0.000000007 0.000033075 0.000254598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254598 RMS 0.000118357 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= 2 Difference= 4.0300968412D-05 Isotropic polarizability= 78.04 Bohr**3. 1 2 3 1 0.114920D+03 2 -0.250340D-05 0.887665D+02 3 0.161963D-03 0.102247D-03 0.304419D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.2350583954D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 3.9980571354D-03 Max difference in off-diagonal hyperpolarizabilities= 5.8636819163D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.701275D-04 K= 2 block: 1 2 1 0.148414D+03 2 0.241325D-05 0.709430D+02 K= 3 block: 1 2 3 1 0.230455D-03 2 0.259373D-03 0.937735D-04 3 0.000000D+00 -0.158786D+01 -0.162911D-04 Full mass-weighted force constant matrix: Low frequencies --- -4.1019 -0.0015 0.0027 0.0053 6.4299 7.7992 Low frequencies --- 168.6252 197.2530 205.2938 Diagonal vibrational polarizability: 7.1030007 2.5019051 3.0656544 Diagonal vibrational hyperpolarizability: -0.0000227 29.5702147 0.0000379 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 -- 168.6251 197.2530 205.2936 Red. masses -- 6.5787 17.4283 4.6192 Frc consts -- 0.1102 0.3995 0.1147 IR Inten -- 0.0003 0.4869 0.0000 Raman Activ -- 1.9053 3.2901 2.6040 Depolar (P) -- 0.7500 0.7228 0.7500 Depolar (U) -- 0.8571 0.8391 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.24 -0.01 -0.23 0.00 0.00 0.00 -0.16 2 17 0.00 0.00 0.15 -0.33 0.27 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.01 0.03 -0.24 0.00 0.00 0.00 -0.34 4 6 0.00 0.00 0.08 0.00 -0.22 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.03 -0.24 0.00 0.00 0.00 0.34 6 6 0.00 0.00 -0.24 0.01 -0.23 0.00 0.00 0.00 0.16 7 6 0.00 0.00 -0.49 0.00 -0.30 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.21 0.03 -0.25 0.00 0.00 0.00 -0.59 9 1 0.00 0.00 0.29 0.00 -0.22 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.21 -0.03 -0.25 0.00 0.00 0.00 0.59 11 17 0.00 0.00 0.15 0.33 0.27 0.00 0.00 0.00 -0.09 12 1 0.00 0.00 -0.64 0.00 -0.30 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 369.0089 398.6455 431.1463 Red. masses -- 5.1813 15.0527 9.4685 Frc consts -- 0.4157 1.4094 1.0370 IR Inten -- 0.4167 3.8270 5.5496 Raman Activ -- 1.4588 8.6736 3.3895 Depolar (P) -- 0.7500 0.1561 0.7500 Depolar (U) -- 0.8571 0.2700 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.17 0.00 0.19 -0.16 0.00 -0.07 0.19 0.00 2 17 0.00 0.13 0.00 0.33 0.21 0.00 0.22 0.10 0.00 3 6 -0.08 -0.20 0.00 0.11 -0.19 0.00 -0.31 0.16 0.00 4 6 -0.22 0.00 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 5 6 -0.08 0.20 0.00 -0.11 -0.19 0.00 -0.31 -0.16 0.00 6 6 0.12 0.17 0.00 -0.19 -0.16 0.00 -0.07 -0.19 0.00 7 6 0.21 0.00 0.00 0.00 -0.33 0.00 -0.15 0.00 0.00 8 1 -0.18 -0.38 0.00 0.03 -0.34 0.00 -0.35 0.08 0.00 9 1 -0.42 0.00 0.00 0.00 -0.10 0.00 -0.05 0.00 0.00 10 1 -0.18 0.38 0.00 -0.03 -0.34 0.00 -0.35 -0.08 0.00 11 17 0.00 -0.13 0.00 -0.33 0.21 0.00 0.22 -0.10 0.00 12 1 0.40 0.00 0.00 0.00 -0.33 0.00 -0.45 0.00 0.00 7 8 9 A A A Frequencies -- 445.2449 540.0978 675.3884 Red. masses -- 3.1567 5.6614 7.2773 Frc consts -- 0.3687 0.9730 1.9558 IR Inten -- 2.7048 0.0000 2.3556 Raman Activ -- 0.0041 0.4599 6.5756 Depolar (P) -- 0.7500 0.7500 0.2589 Depolar (U) -- 0.8571 0.8571 0.4113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.43 0.18 -0.02 0.00 2 17 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.06 -0.05 0.00 3 6 0.00 0.00 0.14 0.00 0.00 -0.14 0.21 0.09 0.00 4 6 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.51 0.00 5 6 0.00 0.00 0.14 0.00 0.00 0.14 -0.21 0.09 0.00 6 6 0.00 0.00 0.16 0.00 0.00 -0.43 -0.18 -0.02 0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 -0.33 0.00 8 1 0.00 0.00 0.16 0.00 0.00 -0.54 0.05 -0.20 0.00 9 1 0.00 0.00 -0.65 0.00 0.00 0.00 0.00 0.51 0.00 10 1 0.00 0.00 0.16 0.00 0.00 0.54 -0.05 -0.20 0.00 11 17 0.00 0.00 -0.01 0.00 0.00 0.03 0.06 -0.05 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 -0.33 0.00 10 11 12 A A A Frequencies -- 683.0286 786.4483 787.3074 Red. masses -- 2.8831 8.6875 1.3241 Frc consts -- 0.7925 3.1658 0.4836 IR Inten -- 8.9163 92.6660 38.9843 Raman Activ -- 0.0242 0.0373 2.6098 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.35 0.18 0.00 0.00 0.00 -0.07 2 17 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.15 -0.17 0.24 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.19 -0.05 0.00 0.00 0.00 0.00 0.07 5 6 0.00 0.00 -0.15 -0.17 -0.24 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.19 0.35 -0.18 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.13 0.34 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.52 -0.27 0.05 0.00 0.00 0.00 -0.52 9 1 0.00 0.00 0.07 0.44 0.00 0.00 0.00 0.00 -0.65 10 1 0.00 0.00 -0.52 -0.27 -0.05 0.00 0.00 0.00 -0.52 11 17 0.00 0.00 0.00 -0.11 0.05 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.52 0.13 0.00 0.00 0.00 0.00 0.05 13 14 15 A A A Frequencies -- 882.3585 902.3979 978.0902 Red. masses -- 1.3691 1.3439 1.2838 Frc consts -- 0.6280 0.6448 0.7236 IR Inten -- 13.9090 0.0000 0.3751 Raman Activ -- 1.1896 1.2567 0.4324 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.07 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.07 6 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 -0.44 9 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.76 10 1 0.00 0.00 0.00 0.00 0.00 -0.70 0.00 0.00 -0.44 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 0.03 16 17 18 A A A Frequencies -- 1012.2634 1103.2348 1108.7937 Red. masses -- 6.5161 2.8307 1.6388 Frc consts -- 3.9339 2.0300 1.1871 IR Inten -- 5.5816 21.2165 26.5080 Raman Activ -- 28.7457 9.5829 0.0871 Depolar (P) -- 0.1198 0.1111 0.7500 Depolar (U) -- 0.2140 0.2000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 -0.13 -0.11 0.00 0.09 0.09 0.00 2 17 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 -0.33 0.20 0.00 -0.15 -0.04 0.00 0.06 -0.06 0.00 4 6 0.00 -0.11 0.00 0.00 0.23 0.00 -0.05 0.00 0.00 5 6 0.33 0.20 0.00 0.15 -0.04 0.00 0.06 0.06 0.00 6 6 -0.10 0.06 0.00 0.13 -0.11 0.00 0.09 -0.09 0.00 7 6 0.00 -0.40 0.00 0.00 0.05 0.00 -0.08 0.00 0.00 8 1 -0.34 0.21 0.00 -0.41 -0.47 0.00 -0.01 -0.21 0.00 9 1 0.00 -0.10 0.00 0.00 0.25 0.00 -0.50 0.00 0.00 10 1 0.34 0.21 0.00 0.41 -0.47 0.00 -0.01 0.21 0.00 11 17 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 12 1 0.00 -0.41 0.00 0.00 0.04 0.00 -0.78 0.00 0.00 19 20 21 A A A Frequencies -- 1139.6018 1199.4934 1305.1473 Red. masses -- 2.4149 1.1126 1.6290 Frc consts -- 1.8478 0.9431 1.6349 IR Inten -- 15.9651 0.3308 2.1435 Raman Activ -- 12.9348 2.6652 0.3304 Depolar (P) -- 0.1800 0.7500 0.7500 Depolar (U) -- 0.3051 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.10 0.00 0.00 0.00 0.00 0.05 -0.15 0.00 2 17 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 0.00 0.02 0.04 0.00 -0.01 0.03 0.00 4 6 0.00 -0.05 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 5 6 0.03 -0.06 0.00 0.02 -0.04 0.00 -0.01 -0.03 0.00 6 6 -0.20 0.10 0.00 0.00 0.00 0.00 0.05 0.15 0.00 7 6 0.00 0.12 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 8 1 -0.31 -0.57 0.00 0.24 0.43 0.00 0.15 0.33 0.00 9 1 0.00 -0.05 0.00 -0.68 0.00 0.00 0.44 0.00 0.00 10 1 0.31 -0.57 0.00 0.24 -0.43 0.00 0.15 -0.33 0.00 11 17 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.14 0.00 0.17 0.00 0.00 -0.70 0.00 0.00 22 23 24 A A A Frequencies -- 1347.4233 1456.6817 1508.8218 Red. masses -- 3.4959 2.7943 2.1713 Frc consts -- 3.7395 3.4934 2.9124 IR Inten -- 0.7563 11.5614 68.5849 Raman Activ -- 1.2998 1.2374 0.0116 Depolar (P) -- 0.7500 0.3726 0.7500 Depolar (U) -- 0.8571 0.5429 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 0.00 -0.17 0.14 0.00 -0.07 -0.10 0.00 2 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.20 0.00 0.11 0.05 0.00 -0.03 0.11 0.00 4 6 0.16 0.00 0.00 0.00 -0.11 0.00 0.17 0.00 0.00 5 6 -0.12 0.20 0.00 -0.11 0.05 0.00 -0.03 -0.11 0.00 6 6 -0.08 -0.11 0.00 0.17 0.14 0.00 -0.07 0.10 0.00 7 6 0.24 0.00 0.00 0.00 -0.15 0.00 0.14 0.00 0.00 8 1 0.23 0.42 0.00 -0.24 -0.58 0.00 -0.26 -0.25 0.00 9 1 0.16 0.00 0.00 0.00 -0.13 0.00 -0.63 0.00 0.00 10 1 0.23 -0.42 0.00 0.24 -0.58 0.00 -0.26 0.25 0.00 11 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.54 0.00 0.00 0.00 -0.17 0.00 -0.50 0.00 0.00 25 26 27 A A A Frequencies -- 1630.7185 1632.1401 3203.6702 Red. masses -- 6.3632 6.0415 1.0883 Frc consts -- 9.9697 9.4822 6.5808 IR Inten -- 25.6516 73.1527 6.4939 Raman Activ -- 9.2355 19.2347 83.1383 Depolar (P) -- 0.6710 0.7500 0.5168 Depolar (U) -- 0.8031 0.8571 0.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.29 0.00 0.20 -0.08 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.34 0.00 -0.21 -0.07 0.00 -0.02 0.01 0.00 4 6 0.00 -0.18 0.00 0.38 0.00 0.00 0.00 -0.08 0.00 5 6 -0.11 0.34 0.00 -0.21 0.07 0.00 0.02 0.01 0.00 6 6 -0.06 -0.29 0.00 0.20 0.08 0.00 0.00 0.00 0.00 7 6 0.00 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 -0.37 0.00 -0.05 0.25 0.00 0.22 -0.13 0.00 9 1 0.00 -0.20 0.00 -0.49 0.00 0.00 0.00 0.93 0.00 10 1 0.30 -0.37 0.00 -0.05 -0.25 0.00 -0.22 -0.13 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.16 0.00 0.42 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3229.4509 3233.4718 3244.8764 Red. masses -- 1.0921 1.0958 1.0925 Frc consts -- 6.7107 6.7501 6.7773 IR Inten -- 1.5626 2.9712 0.2777 Raman Activ -- 60.9261 157.1743 62.2538 Depolar (P) -- 0.7500 0.1036 0.2800 Depolar (U) -- 0.8571 0.1878 0.4375 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.00 0.05 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 1 0.61 -0.35 0.00 0.57 -0.32 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.02 0.00 10 1 0.61 0.35 0.00 -0.57 -0.32 0.00 0.01 0.01 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -1.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 145.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 642.910012122.634402765.54441 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13472 0.04080 0.03132 Rotational constants (GHZ): 2.80714 0.85024 0.65258 Zero-point vibrational energy 214168.2 (Joules/Mol) 51.18742 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 242.61 283.80 295.37 530.92 573.56 (Kelvin) 620.32 640.61 777.08 971.73 982.72 1131.52 1132.76 1269.52 1298.35 1407.25 1456.42 1587.31 1595.30 1639.63 1725.80 1877.81 1938.64 2095.84 2170.86 2346.24 2348.28 4609.36 4646.45 4652.24 4668.65 Zero-point correction= 0.081572 (Hartree/Particle) Thermal correction to Energy= 0.088247 Thermal correction to Enthalpy= 0.089191 Thermal correction to Gibbs Free Energy= 0.049556 Sum of electronic and zero-point Energies= -1151.357969 Sum of electronic and thermal Energies= -1151.351295 Sum of electronic and thermal Enthalpies= -1151.350351 Sum of electronic and thermal Free Energies= -1151.389986 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.376 24.863 83.418 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 29.713 Vibrational 53.598 18.902 12.860 Vibration 1 0.625 1.881 2.451 Vibration 2 0.637 1.844 2.159 Vibration 3 0.640 1.832 2.085 Vibration 4 0.741 1.536 1.084 Vibration 5 0.765 1.473 0.968 Vibration 6 0.792 1.402 0.855 Vibration 7 0.805 1.371 0.810 Vibration 8 0.895 1.161 0.565 Q Log10(Q) Ln(Q) Total Bot 0.160651D-22 -22.794117 -52.485395 Total V=0 0.532698D+15 14.726481 33.908976 Vib (Bot) 0.333263D-36 -36.477213 -83.991886 Vib (Bot) 1 0.119565D+01 0.077603 0.178688 Vib (Bot) 2 0.101192D+01 0.005144 0.011845 Vib (Bot) 3 0.969281D+00 -0.013550 -0.031201 Vib (Bot) 4 0.493707D+00 -0.306531 -0.705814 Vib (Bot) 5 0.447548D+00 -0.349161 -0.803972 Vib (Bot) 6 0.403767D+00 -0.393869 -0.906916 Vib (Bot) 7 0.386635D+00 -0.412699 -0.950274 Vib (Bot) 8 0.293318D+00 -0.532662 -1.226498 Vib (V=0) 0.110506D+02 1.043386 2.402484 Vib (V=0) 1 0.179598D+01 0.254302 0.585553 Vib (V=0) 2 0.162870D+01 0.211842 0.487785 Vib (V=0) 3 0.159064D+01 0.201573 0.464139 Vib (V=0) 4 0.120267D+01 0.080147 0.184545 Vib (V=0) 5 0.117104D+01 0.068573 0.157895 Vib (V=0) 6 0.114267D+01 0.057922 0.133370 Vib (V=0) 7 0.113205D+01 0.053865 0.124030 Vib (V=0) 8 0.107969D+01 0.033297 0.076670 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693180D+08 7.840846 18.054215 Rotational 0.695424D+06 5.842249 13.452276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073197 0.000054743 0.000000034 2 17 -0.000037300 0.000016156 -0.000000016 3 6 0.000095493 -0.000026979 -0.000000047 4 6 -0.000036333 0.000063525 0.000000003 5 6 -0.000024910 -0.000096168 0.000000041 6 6 -0.000010345 0.000090645 -0.000000087 7 6 0.000105770 -0.000184038 0.000000009 8 1 -0.000020547 -0.000007825 0.000000033 9 1 -0.000003683 0.000006402 -0.000000006 10 1 0.000017094 0.000013819 -0.000000002 11 17 0.000004813 0.000040433 0.000000027 12 1 -0.000016854 0.000029286 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184038 RMS 0.000050629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000073( 1) 0.000055( 13) 0.000000( 25) 2 Cl -0.000037( 2) 0.000016( 14) 0.000000( 26) 3 C 0.000095( 3) -0.000027( 15) 0.000000( 27) 4 C -0.000036( 4) 0.000064( 16) 0.000000( 28) 5 C -0.000025( 5) -0.000096( 17) 0.000000( 29) 6 C -0.000010( 6) 0.000091( 18) 0.000000( 30) 7 C 0.000106( 7) -0.000184( 19) 0.000000( 31) 8 H -0.000021( 8) -0.000008( 20) 0.000000( 32) 9 H -0.000004( 9) 0.000006( 21) 0.000000( 33) 10 H 0.000017( 10) 0.000014( 22) 0.000000( 34) 11 Cl 0.000005( 11) 0.000040( 23) 0.000000( 35) 12 H -0.000017( 12) 0.000029( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000184038 RMS 0.000050629 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 --- 0.00810 0.00974 0.02054 0.02966 0.03173 Eigenvalues --- 0.03255 0.05240 0.05900 0.05938 0.07625 Eigenvalues --- 0.07705 0.10217 0.10366 0.16539 0.17882 Eigenvalues --- 0.18108 0.18893 0.22610 0.25722 0.35718 Eigenvalues --- 0.40836 0.55163 0.58412 0.78230 0.80843 Eigenvalues --- 0.98162 1.02555 1.11742 1.26501 1.28794 Angle between quadratic step and forces= 63.43 degrees. Linear search not attempted -- first point. TrRot= -0.000060 0.000105 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96041 -0.00007 0.00000 -0.00018 -0.00024 1.96017 Y1 1.12553 0.00005 0.00000 -0.00026 -0.00015 1.12537 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 5.28050 -0.00004 0.00000 -0.00022 -0.00028 5.28022 Y2 1.10720 0.00002 0.00000 0.00053 0.00063 1.10783 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X3 0.67629 0.00010 0.00000 0.00003 -0.00003 0.67626 Y3 3.42631 -0.00003 0.00000 -0.00025 -0.00014 3.42617 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.96002 -0.00004 0.00000 -0.00004 -0.00010 -1.96012 Y4 3.40760 0.00006 0.00000 0.00007 0.00018 3.40778 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -3.30175 -0.00002 0.00000 0.00020 0.00014 -3.30161 Y5 1.13818 -0.00010 0.00000 -0.00015 -0.00005 1.13813 Z5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X6 -1.95861 -0.00001 0.00000 0.00031 0.00025 -1.95835 Y6 -1.12866 0.00009 0.00000 0.00002 0.00013 -1.12853 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.67590 0.00011 0.00000 0.00039 0.00033 0.67623 Y7 -1.17509 -0.00018 0.00000 -0.00067 -0.00057 -1.17566 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.72182 -0.00002 0.00000 0.00004 -0.00002 1.72181 Y8 5.18849 -0.00001 0.00000 -0.00032 -0.00021 5.18828 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.98340 0.00000 0.00000 -0.00005 -0.00011 -2.98351 Y9 5.18680 0.00001 0.00000 0.00008 0.00018 5.18698 Z9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X10 -5.35067 0.00002 0.00000 0.00025 0.00019 -5.35048 Y10 1.12045 0.00001 0.00000 -0.00020 -0.00009 1.12036 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X11 -3.61212 0.00000 0.00000 -0.00034 -0.00040 -3.61253 Y11 -4.00775 0.00004 0.00000 0.00045 0.00056 -4.00720 Z11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X12 1.69658 -0.00002 0.00000 0.00033 0.00027 1.69684 Y12 -2.94959 0.00003 0.00000 -0.00057 -0.00046 -2.95005 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.012911D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 22:48:15 2010.