Entering Gaussian System, Link 0=g03 Input=c00022.gjf Output=c00022.log Initial command: l1.exe .\gxx.inp c00022.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- p-Chlorobenzoic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54343 -0.94772 0.00009 C 0.85773 -0.91874 0.00015 C 1.53524 0.29795 0.00004 C 0.80032 1.48451 -0.00012 C -0.59602 1.47611 -0.00018 C -1.26209 0.25504 -0.00008 H 1.41605 -1.84813 0.00028 H 2.61937 0.33015 0.00008 Cl 1.64976 3.02011 -0.00025 H -1.14588 2.41099 -0.00031 H -2.3463 0.21528 -0.00012 C -1.31259 -2.21892 0.0002 O -2.52481 -2.2973 0.00009 O -0.51767 -3.31974 0.00035 H -1.1242 -4.08325 0.00037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543428 -0.947723 0.000089 2 6 0 0.857726 -0.918744 0.000147 3 6 0 1.535236 0.297952 0.000041 4 6 0 0.800319 1.484507 -0.000123 5 6 0 -0.596019 1.476111 -0.000183 6 6 0 -1.262088 0.255035 -0.000079 7 1 0 1.416046 -1.848129 0.000277 8 1 0 2.619368 0.330148 0.000084 9 17 0 1.649757 3.020115 -0.000255 10 1 0 -1.145881 2.410990 -0.000311 11 1 0 -2.346297 0.215282 -0.000124 12 6 0 -1.312588 -2.218918 0.000195 13 8 0 -2.524812 -2.297302 0.000091 14 8 0 -0.517671 -3.319737 0.000347 15 1 0 -1.124195 -4.083247 0.000373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401454 0.000000 3 C 2.423335 1.392612 0.000000 4 C 2.778740 2.403937 1.395714 0.000000 5 C 2.424404 2.801555 2.435223 1.396364 0.000000 6 C 1.401107 2.423091 2.797654 2.401067 1.390925 7 H 2.156448 1.084194 2.149387 3.389038 3.885740 8 H 3.411193 2.159425 1.084610 2.154411 3.413495 9 Cl 4.533630 4.017701 2.724571 1.754890 2.725337 10 H 3.412316 3.886074 3.413696 2.155474 1.084595 11 H 2.145441 3.398791 3.882414 3.392952 2.157119 12 C 1.485780 2.529963 3.800623 4.263769 3.763869 13 O 2.397341 3.652668 4.818645 5.035730 4.237793 14 O 2.372154 2.767035 4.159580 4.981753 4.796488 15 H 3.188856 3.733911 5.125181 5.890979 5.584391 6 7 8 9 10 6 C 0.000000 7 H 3.405246 0.000000 8 H 3.882183 2.488548 0.000000 9 Cl 4.015533 4.873850 2.859382 0.000000 10 H 2.159084 4.970268 4.301977 2.861229 0.000000 11 H 1.084937 4.291024 4.966994 4.882165 2.502425 12 C 2.474468 2.753712 4.685938 6.018551 4.632908 13 O 2.847613 3.966374 5.776338 6.760322 4.906064 14 O 3.651460 2.429999 4.812762 6.700110 5.765057 15 H 4.340473 3.383575 5.787255 7.625782 6.494273 11 12 13 14 15 11 H 0.000000 12 C 2.644595 0.000000 13 O 2.518917 1.214755 0.000000 14 O 3.979979 1.357828 2.252552 0.000000 15 H 4.468879 1.873824 2.269653 0.975099 0.000000 Stoichiometry C7H5ClO2 Framework group C1[X(C7H5ClO2)] Deg. of freedom 39 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 -1.092040 0.030693 0.000089 2 6 0 -0.403954 -1.190213 0.000147 3 6 0 0.988490 -1.211864 0.000041 4 6 0 1.686494 -0.003225 -0.000123 5 6 0 1.018822 1.223170 -0.000183 6 6 0 -0.372071 1.232669 -0.000079 7 1 0 -0.958861 -2.121639 0.000277 8 1 0 1.529503 -2.151908 0.000084 9 17 0 3.441241 -0.025568 -0.000255 10 1 0 1.582570 2.149742 -0.000311 11 1 0 -0.919780 2.169207 -0.000124 12 6 0 -2.575842 0.107330 0.000195 13 8 0 -3.218123 1.138401 0.000091 14 8 0 -3.169930 -1.113636 0.000347 15 1 0 -4.129488 -0.940238 0.000373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8573850 0.5493491 0.4808665 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.063656094746 0.058002183821 0.000167317080 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 -2.063656094746 0.058002183821 0.000167317080 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 -2.063656094746 0.058002183821 0.000167317080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.063656094746 0.058002183821 0.000167317080 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.763362920110 -2.249176136377 0.000277809575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.763362920110 -2.249176136377 0.000277809575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.763362920110 -2.249176136377 0.000277809575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.763362920110 -2.249176136377 0.000277809575 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.867974848961 -2.290091021899 0.000076661815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.867974848961 -2.290091021899 0.000076661815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.867974848961 -2.290091021899 0.000076661815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.867974848961 -2.290091021899 0.000076661815 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.187011068013 -0.006094970289 -0.000231694077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.187011068013 -0.006094970289 -0.000231694077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.187011068013 -0.006094970289 -0.000231694077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.187011068013 -0.006094970289 -0.000231694077 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.925293830769 2.311456475568 -0.000346408352 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.925293830769 2.311456475568 -0.000346408352 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.925293830769 2.311456475568 -0.000346408352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.925293830769 2.311456475568 -0.000346408352 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.703112802718 2.329406588781 -0.000148629823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.703112802718 2.329406588781 -0.000148629823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.703112802718 2.329406588781 -0.000148629823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.703112802718 2.329406588781 -0.000148629823 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.811985531180 -4.009316044086 0.000522707651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.811985531180 -4.009316044086 0.000522707651 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.890341338953 -4.066517342416 0.000158016037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.890341338953 -4.066517342416 0.000158016037 0.1612777588D+00 0.1000000000D+01 Atom Cl9 Shell 29 S 6 bf 95 - 95 6.503002937662 -0.048315626534 -0.000481197812 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl9 Shell 30 SP 6 bf 96 - 99 6.503002937662 -0.048315626534 -0.000481197812 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl9 Shell 31 SP 3 bf 100 - 103 6.503002937662 -0.048315626534 -0.000481197812 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl9 Shell 32 SP 1 bf 104 - 107 6.503002937662 -0.048315626534 -0.000481197812 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl9 Shell 33 D 1 bf 108 - 113 6.503002937662 -0.048315626534 -0.000481197812 0.7500000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 2.990623172156 4.062422964909 -0.000587184973 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 2.990623172156 4.062422964909 -0.000587184973 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -1.738131853749 4.099208086159 -0.000235226145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 -1.738131853749 4.099208086159 -0.000235226145 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 38 S 6 bf 118 - 118 -4.867636371593 0.202824789791 0.000369007909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 39 SP 3 bf 119 - 122 -4.867636371593 0.202824789791 0.000369007909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 40 SP 1 bf 123 - 126 -4.867636371593 0.202824789791 0.000369007909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 41 D 1 bf 127 - 132 -4.867636371593 0.202824789791 0.000369007909 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 -6.081371267751 2.151265484417 0.000172569196 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 43 SP 3 bf 134 - 137 -6.081371267751 2.151265484417 0.000172569196 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 44 SP 1 bf 138 - 141 -6.081371267751 2.151265484417 0.000172569196 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 -6.081371267751 2.151265484417 0.000172569196 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 46 S 6 bf 148 - 148 -5.990299385618 -2.104466287395 0.000656570785 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 47 SP 3 bf 149 - 152 -5.990299385618 -2.104466287395 0.000656570785 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 48 SP 1 bf 153 - 156 -5.990299385618 -2.104466287395 0.000656570785 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 49 D 1 bf 157 - 162 -5.990299385618 -2.104466287395 0.000656570785 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 -7.803601190930 -1.776793046032 0.000704545622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 -7.803601190930 -1.776793046032 0.000704545622 0.1612777588D+00 0.1000000000D+01 There are 164 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -880.417771003 A.U. after 15 cycles Convg = 0.6684D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 43 vectors were produced by pass 5. 11 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 281 with in-core refinement. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55883 -19.20368 -19.14443 -10.32936 -10.26973 Alpha occ. eigenvalues -- -10.21951 -10.21792 -10.21661 -10.21622 -10.21536 Alpha occ. eigenvalues -- -9.47517 -7.23912 -7.22951 -7.22904 -1.11155 Alpha occ. eigenvalues -- -1.01978 -0.90362 -0.85244 -0.77261 -0.76446 Alpha occ. eigenvalues -- -0.66247 -0.63510 -0.59663 -0.54192 -0.50064 Alpha occ. eigenvalues -- -0.48020 -0.47560 -0.45876 -0.45511 -0.44676 Alpha occ. eigenvalues -- -0.41125 -0.40414 -0.38544 -0.37188 -0.34406 Alpha occ. eigenvalues -- -0.32425 -0.32223 -0.28464 -0.27566 -0.26003 Alpha virt. eigenvalues -- -0.05880 -0.02361 0.02100 0.04534 0.07108 Alpha virt. eigenvalues -- 0.11691 0.13199 0.15518 0.16319 0.18384 Alpha virt. eigenvalues -- 0.22279 0.25290 0.26995 0.27437 0.28518 Alpha virt. eigenvalues -- 0.33386 0.36111 0.40210 0.40790 0.41368 Alpha virt. eigenvalues -- 0.43589 0.48818 0.49584 0.52972 0.54439 Alpha virt. eigenvalues -- 0.54570 0.56361 0.56837 0.57526 0.57824 Alpha virt. eigenvalues -- 0.59663 0.61579 0.62606 0.63605 0.67317 Alpha virt. eigenvalues -- 0.68548 0.73476 0.74359 0.74630 0.78730 Alpha virt. eigenvalues -- 0.80015 0.81969 0.82569 0.83662 0.85959 Alpha virt. eigenvalues -- 0.86309 0.89499 0.90856 0.91271 0.91831 Alpha virt. eigenvalues -- 0.92375 0.96087 0.98414 1.01669 1.03780 Alpha virt. eigenvalues -- 1.05199 1.06934 1.10184 1.13497 1.17919 Alpha virt. eigenvalues -- 1.22344 1.25532 1.29177 1.29477 1.32094 Alpha virt. eigenvalues -- 1.35345 1.39041 1.41493 1.42025 1.44901 Alpha virt. eigenvalues -- 1.45361 1.48470 1.52264 1.53902 1.67013 Alpha virt. eigenvalues -- 1.68277 1.75354 1.76292 1.76869 1.81882 Alpha virt. eigenvalues -- 1.82770 1.85486 1.88593 1.90808 1.93504 Alpha virt. eigenvalues -- 1.95368 2.00473 2.05280 2.06654 2.12150 Alpha virt. eigenvalues -- 2.12187 2.12625 2.14552 2.24542 2.26194 Alpha virt. eigenvalues -- 2.28443 2.29278 2.37386 2.46248 2.46402 Alpha virt. eigenvalues -- 2.57467 2.59063 2.61372 2.62355 2.68032 Alpha virt. eigenvalues -- 2.70720 2.74200 2.76195 2.81743 2.86799 Alpha virt. eigenvalues -- 2.96629 3.07257 3.15100 3.38774 3.85227 Alpha virt. eigenvalues -- 4.03755 4.07388 4.09064 4.19090 4.27512 Alpha virt. eigenvalues -- 4.30343 4.37724 4.47182 4.69247 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55883 -19.20368 -19.14443 -10.32936 -10.26973 1 1 C 1S 0.00000 -0.00002 0.00000 0.00111 -0.00010 2 2S 0.00001 -0.00005 0.00001 -0.00032 -0.00020 3 2PX 0.00000 0.00001 -0.00002 0.00033 -0.00005 4 2PY 0.00000 0.00005 -0.00011 0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00013 0.00235 -0.00026 0.00645 0.00317 7 3PX -0.00004 -0.00057 0.00104 -0.00357 0.00241 8 3PY 0.00000 -0.00265 0.00338 -0.00191 -0.00008 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00006 -0.00001 -0.00045 0.00000 11 4YY 0.00000 -0.00003 -0.00001 -0.00028 0.00002 12 4ZZ 0.00000 -0.00004 -0.00001 -0.00023 -0.00006 13 4XY 0.00000 -0.00007 0.00011 -0.00005 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00001 -0.00002 0.00007 17 2S -0.00001 0.00002 -0.00001 -0.00004 0.00012 18 2PX 0.00000 -0.00005 -0.00010 0.00016 0.00001 19 2PY 0.00000 0.00002 0.00005 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00004 -0.00055 0.00190 -0.00232 -0.00335 22 3PX 0.00003 0.00192 -0.00001 -0.00084 -0.00100 23 3PY 0.00007 -0.00151 0.00072 -0.00078 -0.00195 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00006 0.00006 -0.00009 0.00010 26 4YY 0.00000 -0.00009 0.00003 0.00009 0.00002 27 4ZZ -0.00001 0.00002 0.00003 -0.00007 0.00006 28 4XY -0.00001 0.00006 -0.00004 0.00001 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00002 -0.00005 0.00492 32 2S 0.00002 0.00008 0.00009 -0.00023 -0.00036 33 2PX -0.00001 0.00000 0.00002 -0.00001 -0.00014 34 2PY 0.00000 -0.00002 0.00001 -0.00003 -0.00029 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00002 -0.00129 -0.00096 0.00239 0.00709 37 3PX -0.00005 0.00109 0.00021 -0.00100 0.00005 38 3PY -0.00003 0.00052 -0.00053 0.00118 0.00314 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00004 -0.00004 -0.00003 0.00006 -0.00033 41 4YY 0.00000 0.00002 0.00000 -0.00001 -0.00033 42 4ZZ -0.00001 0.00003 0.00003 -0.00009 -0.00023 43 4XY -0.00002 -0.00001 0.00000 -0.00002 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.00000 0.00001 0.99288 47 2S 0.00009 -0.00004 -0.00001 0.00004 0.04929 48 2PX 0.00004 0.00003 0.00000 0.00002 0.00065 49 2PY 0.00000 0.00000 -0.00002 0.00001 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00015 0.00003 -0.00128 -0.01835 52 3PX 0.00011 -0.00040 -0.00014 0.00077 0.00139 53 3PY 0.00000 0.00055 -0.00047 0.00028 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00006 0.00001 0.00001 -0.00001 -0.00931 56 4YY 0.00003 0.00000 0.00000 0.00000 -0.00893 57 4ZZ -0.00001 -0.00001 0.00000 -0.00001 -0.00931 58 4XY 0.00000 -0.00002 0.00002 -0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00000 -0.00004 0.00484 62 2S 0.00002 0.00008 0.00001 -0.00017 -0.00036 63 2PX -0.00001 0.00002 -0.00003 0.00002 -0.00013 64 2PY 0.00000 0.00001 0.00002 0.00001 0.00029 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 -0.00122 0.00003 0.00186 0.00710 67 3PX -0.00004 0.00025 0.00037 -0.00114 -0.00005 68 3PY 0.00003 0.00044 -0.00058 -0.00047 -0.00314 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00003 -0.00002 -0.00001 0.00003 -0.00033 71 4YY 0.00000 0.00000 0.00001 -0.00001 -0.00033 72 4ZZ -0.00001 0.00002 0.00001 -0.00007 -0.00023 73 4XY 0.00002 0.00001 0.00000 0.00001 0.00011 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00001 -0.00002 0.00007 77 2S -0.00001 -0.00001 0.00005 -0.00014 0.00012 78 2PX 0.00000 -0.00007 0.00003 0.00008 0.00001 79 2PY 0.00000 -0.00004 0.00001 -0.00005 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00005 0.00151 -0.00184 0.00011 -0.00332 82 3PX 0.00003 0.00037 0.00073 -0.00151 -0.00099 83 3PY -0.00007 -0.00051 0.00157 -0.00053 0.00195 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00004 0.00003 -0.00003 0.00010 86 4YY 0.00000 0.00002 -0.00009 0.00014 0.00002 87 4ZZ -0.00001 0.00002 0.00002 -0.00007 0.00006 88 4XY 0.00001 0.00001 -0.00004 0.00004 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00016 0.00002 -0.00007 -0.00008 92 2S 0.00003 -0.00063 0.00007 -0.00027 -0.00047 93 8 H 1S 0.00000 0.00005 -0.00001 0.00003 -0.00002 94 2S -0.00004 0.00007 -0.00014 0.00045 0.00029 95 9 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.00001 96 2S 0.01517 0.00001 0.00000 -0.00002 -0.00003 97 2PX -0.00005 0.00001 0.00000 0.00000 -0.00004 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.02103 0.00002 0.00001 -0.00003 0.00008 101 3PX 0.00005 -0.00004 -0.00002 0.00004 0.00003 102 3PY 0.00000 -0.00002 0.00001 -0.00001 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4S 0.00153 0.00004 0.00000 0.00001 0.00256 105 4PX 0.00000 -0.00001 0.00001 -0.00004 -0.00162 106 4PY 0.00000 -0.00001 0.00003 -0.00002 0.00002 107 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XX 0.00755 0.00002 0.00001 -0.00002 -0.00035 109 5YY 0.00757 0.00001 0.00001 -0.00002 -0.00022 110 5ZZ 0.00756 0.00002 0.00001 -0.00004 -0.00013 111 5XY 0.00000 0.00001 -0.00002 0.00001 0.00000 112 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00000 0.00001 0.00003 0.00000 -0.00002 115 2S -0.00004 -0.00009 0.00010 0.00030 0.00029 116 11 H 1S 0.00001 0.00004 0.00007 -0.00010 -0.00008 117 2S 0.00003 0.00005 -0.00052 -0.00003 -0.00048 118 12 C 1S 0.00000 0.00002 -0.00003 0.99297 0.00000 119 2S -0.00001 0.00045 0.00035 0.04840 -0.00001 120 2PX 0.00000 -0.00017 0.00001 -0.00075 0.00002 121 2PY 0.00000 -0.00029 -0.00008 -0.00025 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00258 -0.00295 -0.00810 0.00083 124 3PX 0.00003 -0.00021 0.00264 -0.00639 0.00037 125 3PY 0.00000 0.00378 -0.00513 0.00263 -0.00005 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00001 -0.00031 -0.00877 0.00001 128 4YY 0.00000 0.00007 -0.00071 -0.00810 0.00002 129 4ZZ 0.00000 0.00000 -0.00010 -0.00949 0.00000 130 4XY 0.00000 0.00001 0.00046 -0.00022 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 O 1S 0.00000 -0.00002 0.99265 -0.00004 0.00000 134 2S 0.00000 0.00032 0.02528 0.00083 -0.00001 135 2PX 0.00000 0.00004 0.00058 -0.00005 0.00000 136 2PY 0.00000 0.00002 -0.00101 -0.00005 0.00001 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.00001 -0.00212 0.01668 -0.00561 0.00003 139 3PX 0.00000 -0.00054 0.00131 -0.00059 -0.00003 140 3PY -0.00001 0.00022 -0.00189 0.00264 -0.00001 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00015 -0.00825 0.00053 -0.00001 143 4YY 0.00000 0.00010 -0.00799 0.00000 -0.00001 144 4ZZ 0.00000 0.00018 -0.00844 0.00067 -0.00001 145 4XY 0.00000 0.00002 -0.00033 0.00019 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 14 O 1S 0.00000 0.99267 0.00012 -0.00001 0.00000 149 2S 0.00000 0.02564 0.00022 0.00038 0.00000 150 2PX 0.00000 -0.00059 0.00005 -0.00010 0.00000 151 2PY 0.00000 0.00080 -0.00001 -0.00003 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00001 0.01409 -0.00156 -0.00096 -0.00004 154 3PX 0.00000 0.00103 -0.00067 0.00040 -0.00001 155 3PY 0.00001 0.00085 -0.00011 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0.00655 0.00289 141 142 143 144 145 141 3PZ 0.26938 142 4XX 0.00000 0.00145 143 4YY 0.00000 -0.00014 0.00274 144 4ZZ 0.00000 0.00008 -0.00001 0.00040 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00147 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 152 2PZ -0.00137 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00010 -0.00035 0.00004 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 155 3PY 0.00000 0.00029 0.00000 0.00013 0.00000 156 3PZ -0.01049 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 164 2S 0.00000 -0.00010 0.00003 0.00000 0.00009 146 147 148 149 150 146 4XZ 0.00062 147 4YZ 0.00000 0.00167 148 14 O 1S 0.00000 0.00000 2.07482 149 2S 0.00000 0.00000 -0.04177 0.50860 150 2PX 0.00000 0.00000 0.00000 0.00000 0.58395 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.03965 0.44571 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.15682 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00074 0.00673 0.00000 158 4YY 0.00000 0.00000 -0.00043 -0.00460 0.00000 159 4ZZ 0.00000 0.00000 -0.00042 -0.00498 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00000 -0.00104 0.01795 0.08542 164 2S 0.00000 0.00000 0.00103 -0.01343 0.02214 151 152 153 154 155 151 2PY 0.66997 152 2PZ 0.00000 0.77829 153 3S 0.00000 0.00000 0.74804 154 3PX 0.00000 0.00000 0.00000 0.16906 155 3PY 0.21735 0.00000 0.00000 0.00000 0.28638 156 3PZ 0.00000 0.28426 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00482 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.01074 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00670 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00305 0.00000 0.01093 0.09476 0.00529 164 2S -0.00016 0.00000 -0.06009 0.03801 -0.00025 156 157 158 159 160 156 3PZ 0.41491 157 4XX 0.00000 0.00302 158 4YY 0.00000 -0.00025 0.00259 159 4ZZ 0.00000 -0.00004 -0.00008 0.00051 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00168 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.01118 -0.00001 -0.00065 0.00171 164 2S 0.00000 0.00479 -0.00012 0.00014 0.00013 161 162 163 164 161 4XZ 0.00031 162 4YZ 0.00000 0.00172 163 15 H 1S 0.00000 0.00000 0.18951 164 2S 0.00000 0.00000 0.05257 0.05783 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71068 3 2PX 0.72773 4 2PY 0.77434 5 2PZ 0.60204 6 3S 0.49052 7 3PX 0.14027 8 3PY 0.06196 9 3PZ 0.42552 10 4XX 0.00531 11 4YY 0.00239 12 4ZZ -0.02318 13 4XY 0.01141 14 4XZ 0.00328 15 4YZ 0.00621 16 2 C 1S 1.99193 17 2S 0.71375 18 2PX 0.76428 19 2PY 0.76364 20 2PZ 0.54573 21 3S 0.53244 22 3PX 0.17825 23 3PY 0.25044 24 3PZ 0.40457 25 4XX 0.00319 26 4YY 0.00970 27 4ZZ -0.02472 28 4XY 0.01373 29 4XZ 0.00552 30 4YZ 0.00318 31 3 C 1S 1.99189 32 2S 0.71096 33 2PX 0.76103 34 2PY 0.74849 35 2PZ 0.57795 36 3S 0.51881 37 3PX 0.18036 38 3PY 0.21416 39 3PZ 0.42176 40 4XX 0.00277 41 4YY 0.00956 42 4ZZ -0.02454 43 4XY 0.01389 44 4XZ 0.00485 45 4YZ 0.00317 46 4 C 1S 1.99193 47 2S 0.72273 48 2PX 0.60074 49 2PY 0.80249 50 2PZ 0.60203 51 3S 0.50256 52 3PX 0.19612 53 3PY 0.20162 54 3PZ 0.41727 55 4XX 0.01215 56 4YY 0.00355 57 4ZZ -0.02449 58 4XY 0.01517 59 4XZ 0.00712 60 4YZ 0.00700 61 5 C 1S 1.99190 62 2S 0.71094 63 2PX 0.76249 64 2PY 0.74799 65 2PZ 0.57727 66 3S 0.51964 67 3PX 0.18395 68 3PY 0.21122 69 3PZ 0.42114 70 4XX 0.00310 71 4YY 0.00919 72 4ZZ -0.02455 73 4XY 0.01401 74 4XZ 0.00476 75 4YZ 0.00325 76 6 C 1S 1.99193 77 2S 0.71474 78 2PX 0.76621 79 2PY 0.76579 80 2PZ 0.54186 81 3S 0.53635 82 3PX 0.17510 83 3PY 0.25221 84 3PZ 0.39650 85 4XX 0.00320 86 4YY 0.00944 87 4ZZ -0.02463 88 4XY 0.01372 89 4XZ 0.00562 90 4YZ 0.00310 91 7 H 1S 0.52824 92 2S 0.30087 93 8 H 1S 0.52857 94 2S 0.30851 95 9 Cl 1S 1.99865 96 2S 1.98792 97 2PX 1.98815 98 2PY 1.99237 99 2PZ 1.99241 100 3S 1.46658 101 3PX 0.96731 102 3PY 1.33556 103 3PZ 1.30729 104 4S 0.51689 105 4PX 0.21623 106 4PY 0.62614 107 4PZ 0.62641 108 5XX 0.01709 109 5YY -0.02071 110 5ZZ -0.02126 111 5XY 0.00403 112 5XZ 0.00655 113 5YZ 0.00006 114 10 H 1S 0.52840 115 2S 0.30741 116 11 H 1S 0.52590 117 2S 0.29891 118 12 C 1S 1.99206 119 2S 0.73245 120 2PX 0.74826 121 2PY 0.67919 122 2PZ 0.50541 123 3S 0.26836 124 3PX 0.17289 125 3PY -0.00249 126 3PZ 0.28821 127 4XX 0.01107 128 4YY 0.02307 129 4ZZ -0.02984 130 4XY 0.03729 131 4XZ 0.00992 132 4YZ 0.02400 133 13 O 1S 1.99240 134 2S 0.90284 135 2PX 1.05001 136 2PY 0.96856 137 2PZ 0.85803 138 3S 1.03819 139 3PX 0.59990 140 3PY 0.50052 141 3PZ 0.56727 142 4XX -0.01093 143 4YY -0.00422 144 4ZZ -0.01062 145 4XY 0.00846 146 4XZ 0.00293 147 4YZ 0.00768 148 14 O 1S 1.99227 149 2S 0.90582 150 2PX 0.87432 151 2PY 0.97566 152 2PZ 1.08176 153 3S 0.97126 154 3PX 0.46999 155 3PY 0.55766 156 3PZ 0.72613 157 4XX 0.02770 158 4YY 0.00097 159 4ZZ -0.01205 160 4XY 0.00609 161 4XZ 0.00027 162 4YZ 0.00500 163 15 H 1S 0.46260 164 2S 0.12273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929713 0.495609 -0.015619 -0.032618 -0.021837 0.514303 2 C 0.495609 5.008580 0.485983 -0.028479 -0.037915 -0.073265 3 C -0.015619 0.485983 4.958108 0.522574 -0.036948 -0.039437 4 C -0.032618 -0.028479 0.522574 4.937016 0.516922 -0.025184 5 C -0.021837 -0.037915 -0.036948 0.516922 4.975994 0.473138 6 C 0.514303 -0.073265 -0.039437 -0.025184 0.473138 5.006882 7 H -0.033043 0.359308 -0.044134 0.004405 0.000314 0.005364 8 H 0.003123 -0.033774 0.361890 -0.042082 0.004202 0.000662 9 Cl 0.000648 0.004076 -0.067037 0.243365 -0.066914 0.003952 10 H 0.003171 0.000696 0.004158 -0.042368 0.362799 -0.034430 11 H -0.038929 0.005475 0.000298 0.004298 -0.042040 0.357985 12 C 0.298136 -0.035176 0.005003 0.000152 0.007756 -0.044742 13 O -0.092429 0.004052 -0.000063 -0.000011 0.000879 0.001636 14 O -0.091149 0.000957 0.000323 -0.000001 -0.000056 0.004537 15 H 0.011291 -0.000509 0.000010 0.000001 0.000002 -0.000273 7 8 9 10 11 12 1 C -0.033043 0.003123 0.000648 0.003171 -0.038929 0.298136 2 C 0.359308 -0.033774 0.004076 0.000696 0.005475 -0.035176 3 C -0.044134 0.361890 -0.067037 0.004158 0.000298 0.005003 4 C 0.004405 -0.042082 0.243365 -0.042368 0.004298 0.000152 5 C 0.000314 0.004202 -0.066914 0.362799 -0.042040 0.007756 6 C 0.005364 0.000662 0.003952 -0.034430 0.357985 -0.044742 7 H 0.544179 -0.005094 -0.000145 0.000015 -0.000166 -0.010408 8 H -0.005094 0.548977 -0.000553 -0.000161 0.000015 -0.000122 9 Cl -0.000145 -0.000553 16.890945 -0.000552 -0.000138 0.000009 10 H 0.000015 -0.000161 -0.000552 0.547403 -0.004778 -0.000148 11 H -0.000166 0.000015 -0.000138 -0.004778 0.539184 -0.009586 12 C -0.010408 -0.000122 0.000009 -0.000148 -0.009586 4.406894 13 O 0.000095 0.000000 0.000000 0.000001 0.012906 0.572413 14 O 0.008694 -0.000002 0.000000 0.000000 0.000317 0.278667 15 H -0.000278 0.000000 0.000000 0.000000 -0.000031 -0.008996 13 14 15 1 C -0.092429 -0.091149 0.011291 2 C 0.004052 0.000957 -0.000509 3 C -0.000063 0.000323 0.000010 4 C -0.000011 -0.000001 0.000001 5 C 0.000879 -0.000056 0.000002 6 C 0.001636 0.004537 -0.000273 7 H 0.000095 0.008694 -0.000278 8 H 0.000000 -0.000002 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.012906 0.000317 -0.000031 12 C 0.572413 0.278667 -0.008996 13 O 8.055308 -0.094643 0.010874 14 O -0.094643 8.254437 0.220760 15 H 0.010874 0.220760 0.352477 Mulliken atomic charges: 1 1 C 0.069632 2 C -0.155617 3 C -0.135108 4 C -0.057988 5 C -0.136294 6 C -0.151129 7 H 0.170897 8 H 0.162917 9 Cl -0.007657 10 H 0.164192 11 H 0.175191 12 C 0.540150 13 O -0.471018 14 O -0.582841 15 H 0.414674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069632 2 C 0.015280 3 C 0.027809 4 C -0.057988 5 C 0.027897 6 C 0.024062 7 H 0.000000 8 H 0.000000 9 Cl -0.007657 10 H 0.000000 11 H 0.000000 12 C 0.540150 13 O -0.471018 14 O -0.168167 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.268416 2 C 0.062472 3 C -0.171476 4 C 0.515520 5 C -0.163079 6 C 0.052652 7 H 0.061740 8 H 0.053174 9 Cl -0.374578 10 H 0.054372 11 H 0.071073 12 C 1.316997 13 O -0.781842 14 O -0.733238 15 H 0.304630 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268416 2 C 0.124212 3 C -0.118302 4 C 0.515520 5 C -0.108707 6 C 0.123725 7 H 0.000000 8 H 0.000000 9 Cl -0.374578 10 H 0.000000 11 H 0.000000 12 C 1.316997 13 O -0.781842 14 O -0.428608 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.5805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4567 Y= -1.3250 Z= 0.0002 Tot= 1.4015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4286 YY= -59.8358 ZZ= -64.5940 XY= 6.5339 XZ= -0.0008 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8091 YY= 2.7837 ZZ= -1.9746 XY= 6.5339 XZ= -0.0008 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6893 YYY= -1.5188 ZZZ= 0.0013 XYY= 8.5837 XXY= -28.8579 XXZ= 0.0055 XZZ= -6.8961 YZZ= 0.0647 YYZ= -0.0005 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.8656 YYYY= -369.9627 ZZZZ= -63.0519 XXXY= 129.5190 XXXZ= 0.0471 YYYX= 8.4559 YYYZ= 0.0119 ZZZX= 0.0748 ZZZY= 0.0177 XXYY= -433.7752 XXZZ= -360.8915 YYZZ= -81.8654 XXYZ= -0.0004 YYXZ= 0.0250 ZZXY= -0.0187 N-N= 5.438681637254D+02 E-N=-3.160753783410D+03 KE= 8.751358625329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55883 136.90708 2 (A)--O -19.20368 29.02484 3 (A)--O -19.14443 29.02563 4 (A)--O -10.32936 15.88740 5 (A)--O -10.26973 15.88381 6 (A)--O -10.21951 15.87777 7 (A)--O -10.21792 15.87959 8 (A)--O -10.21661 15.88249 9 (A)--O -10.21622 15.87637 10 (A)--O -10.21536 15.88462 11 (A)--O -9.47517 21.54760 12 (A)--O -7.23912 20.52900 13 (A)--O -7.22951 20.55504 14 (A)--O -7.22904 20.55061 15 (A)--O -1.11155 2.48728 16 (A)--O -1.01978 2.83115 17 (A)--O -0.90362 1.93102 18 (A)--O -0.85244 2.15895 19 (A)--O -0.77261 1.61861 20 (A)--O -0.76446 2.00341 21 (A)--O -0.66247 1.93391 22 (A)--O -0.63510 1.50879 23 (A)--O -0.59663 1.66569 24 (A)--O -0.54192 1.44762 25 (A)--O -0.50064 1.96868 26 (A)--O -0.48020 1.87250 27 (A)--O -0.47560 1.78994 28 (A)--O -0.45876 1.67575 29 (A)--O -0.45511 1.56490 30 (A)--O -0.44676 1.23912 31 (A)--O -0.41125 2.19906 32 (A)--O -0.40414 1.26046 33 (A)--O -0.38544 1.91574 34 (A)--O -0.37188 1.51143 35 (A)--O -0.34406 1.82629 36 (A)--O -0.32425 2.31003 37 (A)--O -0.32223 2.34107 38 (A)--O -0.28464 2.43226 39 (A)--O -0.27566 1.13920 40 (A)--O -0.26003 1.62323 41 (A)--V -0.05880 1.69936 42 (A)--V -0.02361 1.36838 43 (A)--V 0.02100 2.12351 44 (A)--V 0.04534 1.96510 45 (A)--V 0.07108 1.37129 46 (A)--V 0.11691 1.30698 47 (A)--V 0.13199 1.01142 48 (A)--V 0.15518 1.86908 49 (A)--V 0.16319 1.18339 50 (A)--V 0.18384 1.34581 51 (A)--V 0.22279 2.19695 52 (A)--V 0.25290 2.31305 53 (A)--V 0.26995 1.84284 54 (A)--V 0.27437 1.59645 55 (A)--V 0.28518 1.64732 56 (A)--V 0.33386 2.18181 57 (A)--V 0.36111 1.99174 58 (A)--V 0.40210 2.54650 59 (A)--V 0.40790 1.88174 60 (A)--V 0.41368 2.47447 61 (A)--V 0.43589 2.59585 62 (A)--V 0.48818 2.47507 63 (A)--V 0.49584 2.00173 64 (A)--V 0.52972 1.91909 65 (A)--V 0.54439 2.06308 66 (A)--V 0.54570 2.82121 67 (A)--V 0.56361 2.34469 68 (A)--V 0.56837 2.09755 69 (A)--V 0.57526 2.03504 70 (A)--V 0.57824 2.38095 71 (A)--V 0.59663 2.02386 72 (A)--V 0.61579 2.14832 73 (A)--V 0.62606 2.21435 74 (A)--V 0.63605 2.22691 75 (A)--V 0.67317 3.19672 76 (A)--V 0.68548 2.25512 77 (A)--V 0.73476 2.51113 78 (A)--V 0.74359 2.50772 79 (A)--V 0.74630 2.31290 80 (A)--V 0.78730 2.70515 81 (A)--V 0.80015 2.74778 82 (A)--V 0.81969 2.72970 83 (A)--V 0.82569 2.66168 84 (A)--V 0.83662 2.51365 85 (A)--V 0.85959 2.46520 86 (A)--V 0.86309 2.62782 87 (A)--V 0.89499 2.91664 88 (A)--V 0.90856 2.69771 89 (A)--V 0.91271 2.52996 90 (A)--V 0.91831 2.86169 91 (A)--V 0.92375 3.26108 92 (A)--V 0.96087 2.63056 93 (A)--V 0.98414 2.46694 94 (A)--V 1.01669 2.52196 95 (A)--V 1.03780 3.34491 96 (A)--V 1.05199 2.58768 97 (A)--V 1.06934 2.74393 98 (A)--V 1.10184 2.77742 99 (A)--V 1.13497 2.54364 100 (A)--V 1.17919 2.71076 101 (A)--V 1.22344 2.39725 102 (A)--V 1.25532 2.84712 103 (A)--V 1.29177 2.44226 104 (A)--V 1.29477 2.96581 105 (A)--V 1.32094 2.83469 106 (A)--V 1.35345 2.84794 107 (A)--V 1.39041 2.59718 108 (A)--V 1.41493 2.61474 109 (A)--V 1.42025 2.78457 110 (A)--V 1.44901 2.69969 111 (A)--V 1.45361 2.67944 112 (A)--V 1.48470 2.69216 113 (A)--V 1.52264 2.71340 114 (A)--V 1.53902 2.79460 115 (A)--V 1.67013 3.17509 116 (A)--V 1.68277 2.78715 117 (A)--V 1.75354 3.01060 118 (A)--V 1.76292 3.07161 119 (A)--V 1.76869 2.86514 120 (A)--V 1.81882 3.30526 121 (A)--V 1.82770 3.28812 122 (A)--V 1.85486 3.45604 123 (A)--V 1.88593 3.08127 124 (A)--V 1.90808 3.36788 125 (A)--V 1.93504 3.37475 126 (A)--V 1.95368 3.50557 127 (A)--V 2.00473 3.47086 128 (A)--V 2.05280 3.64733 129 (A)--V 2.06654 3.50408 130 (A)--V 2.12150 3.34305 131 (A)--V 2.12187 3.60648 132 (A)--V 2.12625 3.38591 133 (A)--V 2.14552 3.53927 134 (A)--V 2.24542 3.51262 135 (A)--V 2.26194 3.54134 136 (A)--V 2.28443 3.55541 137 (A)--V 2.29278 3.70089 138 (A)--V 2.37386 3.92665 139 (A)--V 2.46248 4.23159 140 (A)--V 2.46402 3.73603 141 (A)--V 2.57467 4.25145 142 (A)--V 2.59063 3.87388 143 (A)--V 2.61372 4.32080 144 (A)--V 2.62355 4.29090 145 (A)--V 2.68032 3.97075 146 (A)--V 2.70720 4.59322 147 (A)--V 2.74200 4.59111 148 (A)--V 2.76195 4.54164 149 (A)--V 2.81743 4.61028 150 (A)--V 2.86799 4.68577 151 (A)--V 2.96629 5.00421 152 (A)--V 3.07257 4.82925 153 (A)--V 3.15100 5.13376 154 (A)--V 3.38774 5.38187 155 (A)--V 3.85227 10.42396 156 (A)--V 4.03755 10.56920 157 (A)--V 4.07388 10.34808 158 (A)--V 4.09064 10.19979 159 (A)--V 4.19090 10.98459 160 (A)--V 4.27512 12.11850 161 (A)--V 4.30343 11.04576 162 (A)--V 4.37724 11.38966 163 (A)--V 4.47182 11.13709 164 (A)--V 4.69247 10.50510 Total kinetic energy from orbitals= 8.751358625329D+02 Exact polarizability: 138.861 -1.074 87.376 -0.008 -0.005 32.320 Approx polarizability: 206.383 -6.980 158.101 -0.011 -0.010 49.460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049074 0.000000594 0.000002302 2 6 0.000038041 0.000022303 0.000000373 3 6 -0.000019476 -0.000010146 -0.000000156 4 6 -0.000004268 -0.000028562 -0.000000006 5 6 -0.000022101 0.000003984 -0.000000148 6 6 -0.000021839 0.000021679 0.000000252 7 1 -0.000006170 -0.000004760 -0.000000013 8 1 -0.000005803 -0.000009880 -0.000000003 9 17 0.000000649 0.000011023 0.000000027 10 1 0.000000512 -0.000006217 -0.000000044 11 1 0.000008531 0.000000815 0.000000058 12 6 -0.000098733 0.000053284 -0.000008539 13 8 0.000050317 -0.000008286 0.000003443 14 8 0.000018938 -0.000069892 0.000002407 15 1 0.000012329 0.000024062 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098733 RMS 0.000025301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000049( 1) 0.000001( 16) 0.000002( 31) 2 C 0.000038( 2) 0.000022( 17) 0.000000( 32) 3 C -0.000019( 3) -0.000010( 18) 0.000000( 33) 4 C -0.000004( 4) -0.000029( 19) 0.000000( 34) 5 C -0.000022( 5) 0.000004( 20) 0.000000( 35) 6 C -0.000022( 6) 0.000022( 21) 0.000000( 36) 7 H -0.000006( 7) -0.000005( 22) 0.000000( 37) 8 H -0.000006( 8) -0.000010( 23) 0.000000( 38) 9 Cl 0.000001( 9) 0.000011( 24) 0.000000( 39) 10 H 0.000001( 10) -0.000006( 25) 0.000000( 40) 11 H 0.000009( 11) 0.000001( 26) 0.000000( 41) 12 C -0.000099( 12) 0.000053( 27) -0.000009( 42) 13 O 0.000050( 13) -0.000008( 28) 0.000003( 43) 14 O 0.000019( 14) -0.000070( 29) 0.000002( 44) 15 H 0.000012( 15) 0.000024( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000098733 RMS 0.000025301 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.418357681 A.U. after 11 cycles Convg = 0.5562D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 85.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56528 -19.19657 -19.13872 -10.32402 -10.27215 Alpha occ. eigenvalues -- -10.21903 -10.21862 -10.21806 -10.21773 -10.21549 Alpha occ. eigenvalues -- -9.48169 -7.24556 -7.23605 -7.23563 -1.10483 Alpha occ. eigenvalues -- -1.01345 -0.90692 -0.85499 -0.77361 -0.76526 Alpha occ. eigenvalues -- -0.66028 -0.63595 -0.59563 -0.54064 -0.49936 Alpha occ. eigenvalues -- -0.48035 -0.47339 -0.45825 -0.44966 -0.44766 Alpha occ. eigenvalues -- -0.40841 -0.40649 -0.38520 -0.37234 -0.34686 Alpha occ. eigenvalues -- -0.32876 -0.31821 -0.27871 -0.27657 -0.26186 Alpha virt. eigenvalues -- -0.05767 -0.02453 0.01570 0.04722 0.08137 Alpha virt. eigenvalues -- 0.11583 0.12994 0.15551 0.16252 0.18415 Alpha virt. eigenvalues -- 0.22268 0.25537 0.27057 0.27319 0.28526 Alpha virt. eigenvalues -- 0.33465 0.36129 0.39352 0.40384 0.41031 Alpha virt. eigenvalues -- 0.42832 0.48922 0.49713 0.52918 0.54491 Alpha virt. eigenvalues -- 0.54513 0.56188 0.56737 0.57427 0.57952 Alpha virt. eigenvalues -- 0.59580 0.61938 0.62409 0.63525 0.67682 Alpha virt. eigenvalues -- 0.68556 0.73355 0.74654 0.74808 0.79317 Alpha virt. eigenvalues -- 0.79917 0.81986 0.82535 0.83598 0.85631 Alpha virt. eigenvalues -- 0.85735 0.89925 0.90517 0.91192 0.91508 Alpha virt. eigenvalues -- 0.92939 0.96275 0.98588 1.01660 1.04421 Alpha virt. eigenvalues -- 1.05117 1.07078 1.09949 1.13518 1.17982 Alpha virt. eigenvalues -- 1.22264 1.25698 1.29520 1.29604 1.32368 Alpha virt. eigenvalues -- 1.35080 1.39526 1.41389 1.41982 1.44944 Alpha virt. eigenvalues -- 1.45339 1.48421 1.52787 1.53653 1.67391 Alpha virt. eigenvalues -- 1.68843 1.75495 1.76519 1.77453 1.82143 Alpha virt. eigenvalues -- 1.82756 1.85845 1.89025 1.91120 1.93516 Alpha virt. eigenvalues -- 1.95319 2.00724 2.05187 2.06885 2.12086 Alpha virt. eigenvalues -- 2.12145 2.12714 2.14480 2.24564 2.26137 Alpha virt. eigenvalues -- 2.28358 2.29583 2.37887 2.46508 2.46777 Alpha virt. eigenvalues -- 2.57472 2.59218 2.61352 2.62328 2.68355 Alpha virt. eigenvalues -- 2.71061 2.74145 2.76194 2.81905 2.86895 Alpha virt. eigenvalues -- 2.97114 3.07697 3.15303 3.38765 3.85916 Alpha virt. eigenvalues -- 4.03514 4.07471 4.08980 4.19190 4.27355 Alpha virt. eigenvalues -- 4.30196 4.37790 4.47520 4.69264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931574 0.496755 -0.015993 -0.032507 -0.022382 0.514426 2 C 0.496755 5.006323 0.485858 -0.028831 -0.038230 -0.073808 3 C -0.015993 0.485858 4.956404 0.524418 -0.035167 -0.039889 4 C -0.032507 -0.028831 0.524418 4.942137 0.518720 -0.025496 5 C -0.022382 -0.038230 -0.035167 0.518720 4.974227 0.472953 6 C 0.514426 -0.073808 -0.039889 -0.025496 0.472953 5.006148 7 H -0.031649 0.359284 -0.044342 0.004380 0.000327 0.005339 8 H 0.003135 -0.033379 0.361568 -0.043727 0.004196 0.000668 9 Cl 0.000646 0.004100 -0.067051 0.237210 -0.066954 0.003974 10 H 0.003179 0.000698 0.004155 -0.043995 0.362548 -0.034154 11 H -0.037921 0.005454 0.000308 0.004273 -0.042092 0.357703 12 C 0.294376 -0.034341 0.004972 0.000182 0.007759 -0.043864 13 O -0.092143 0.004036 -0.000063 -0.000011 0.000889 0.001958 14 O -0.092274 0.001145 0.000337 -0.000002 -0.000055 0.004589 15 H 0.011091 -0.000495 0.000009 0.000001 0.000002 -0.000266 7 8 9 10 11 12 1 C -0.031649 0.003135 0.000646 0.003179 -0.037921 0.294376 2 C 0.359284 -0.033379 0.004100 0.000698 0.005454 -0.034341 3 C -0.044342 0.361568 -0.067051 0.004155 0.000308 0.004972 4 C 0.004380 -0.043727 0.237210 -0.043995 0.004273 0.000182 5 C 0.000327 0.004196 -0.066954 0.362548 -0.042092 0.007759 6 C 0.005339 0.000668 0.003974 -0.034154 0.357703 -0.043864 7 H 0.537977 -0.005095 -0.000147 0.000015 -0.000164 -0.010202 8 H -0.005095 0.555479 -0.000612 -0.000163 0.000015 -0.000122 9 Cl -0.000147 -0.000612 16.915530 -0.000606 -0.000140 0.000010 10 H 0.000015 -0.000163 -0.000606 0.554139 -0.004776 -0.000147 11 H -0.000164 0.000015 -0.000140 -0.004776 0.533761 -0.009306 12 C -0.010202 -0.000122 0.000010 -0.000147 -0.009306 4.401745 13 O 0.000097 0.000000 0.000000 0.000001 0.013151 0.572795 14 O 0.008869 -0.000001 0.000000 0.000000 0.000321 0.281386 15 H -0.000276 0.000000 0.000000 0.000000 -0.000030 -0.008929 13 14 15 1 C -0.092143 -0.092274 0.011091 2 C 0.004036 0.001145 -0.000495 3 C -0.000063 0.000337 0.000009 4 C -0.000011 -0.000002 0.000001 5 C 0.000889 -0.000055 0.000002 6 C 0.001958 0.004589 -0.000266 7 H 0.000097 0.008869 -0.000276 8 H 0.000000 -0.000001 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.013151 0.000321 -0.000030 12 C 0.572795 0.281386 -0.008929 13 O 8.047676 -0.094520 0.010398 14 O -0.094520 8.250316 0.222933 15 H 0.010398 0.222933 0.343983 Mulliken atomic charges: 1 1 C 0.069688 2 C -0.154570 3 C -0.135524 4 C -0.056752 5 C -0.136741 6 C -0.150279 7 H 0.175588 8 H 0.158040 9 Cl -0.025959 10 H 0.159105 11 H 0.179445 12 C 0.543688 13 O -0.464264 14 O -0.583044 15 H 0.421579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069688 2 C 0.021017 3 C 0.022515 4 C -0.056752 5 C 0.022364 6 C 0.029166 7 H 0.000000 8 H 0.000000 9 Cl -0.025959 10 H 0.000000 11 H 0.000000 12 C 0.543688 13 O -0.464264 14 O -0.161465 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.243958 2 C 0.053013 3 C -0.164661 4 C 0.504536 5 C -0.156104 6 C 0.043867 7 H 0.065696 8 H 0.049404 9 Cl -0.388494 10 H 0.050504 11 H 0.074882 12 C 1.296495 13 O -0.765814 14 O -0.733739 15 H 0.314374 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.243958 2 C 0.118709 3 C -0.115257 4 C 0.504536 5 C -0.105600 6 C 0.118748 7 H 0.000000 8 H 0.000000 9 Cl -0.388494 10 H 0.000000 11 H 0.000000 12 C 1.296495 13 O -0.765814 14 O -0.419365 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.7022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1205 Y= -1.3198 Z= 0.0002 Tot= 1.7313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6197 YY= -59.7904 ZZ= -64.6121 XY= 6.5330 XZ= -0.0008 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9456 YY= 2.8837 ZZ= -1.9381 XY= 6.5330 XZ= -0.0008 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.9316 YYY= -1.5163 ZZZ= 0.0014 XYY= 7.5613 XXY= -28.8949 XXZ= 0.0061 XZZ= -7.2954 YZZ= 0.0684 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1891.7380 YYYY= -369.8705 ZZZZ= -63.1014 XXXY= 130.1504 XXXZ= 0.0473 YYYX= 8.4400 YYYZ= 0.0119 ZZZX= 0.0748 ZZZY= 0.0177 XXYY= -433.2675 XXZZ= -361.2687 YYZZ= -81.8557 XXYZ= -0.0006 YYXZ= 0.0249 ZZXY= -0.0250 N-N= 5.438681637254D+02 E-N=-3.160747938113D+03 KE= 8.751332902117D+02 Exact polarizability: 137.554 -1.093 87.470 -0.007 -0.005 32.326 Approx polarizability: 203.707 -6.967 158.551 -0.010 -0.010 49.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323646 -0.000011026 0.000002196 2 6 -0.000352036 0.000229084 0.000000373 3 6 0.000741332 0.000344066 -0.000000227 4 6 -0.002578293 -0.000006832 0.000000183 5 6 0.000682594 -0.000296321 -0.000000154 6 6 -0.000320798 -0.000245041 0.000000304 7 1 -0.000125646 0.000090828 -0.000000029 8 1 -0.000072295 -0.000104771 -0.000000004 9 17 0.001805073 -0.000015547 -0.000000095 10 1 -0.000062559 0.000101200 -0.000000066 11 1 -0.000140441 -0.000061511 0.000000055 12 6 -0.004066050 -0.000305214 -0.000008263 13 8 0.002104144 -0.000455272 0.000003409 14 8 0.001591335 0.001017106 0.000002242 15 1 -0.000530007 -0.000280749 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066050 RMS 0.000924777 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.417680247 A.U. after 11 cycles Convg = 0.5440D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55251 -19.21075 -19.15011 -10.33463 -10.26736 Alpha occ. eigenvalues -- -10.22004 -10.21793 -10.21550 -10.21481 -10.21417 Alpha occ. eigenvalues -- -9.46876 -7.23279 -7.22308 -7.22256 -1.11823 Alpha occ. eigenvalues -- -1.02607 -0.90061 -0.84982 -0.77166 -0.76367 Alpha occ. eigenvalues -- -0.66486 -0.63430 -0.59758 -0.54329 -0.50326 Alpha occ. eigenvalues -- -0.48063 -0.47628 -0.46068 -0.45914 -0.44588 Alpha occ. eigenvalues -- -0.41461 -0.40197 -0.38484 -0.37127 -0.34224 Alpha occ. eigenvalues -- -0.32928 -0.31572 -0.29048 -0.27477 -0.25801 Alpha virt. eigenvalues -- -0.06008 -0.02270 0.02604 0.04356 0.06067 Alpha virt. eigenvalues -- 0.11775 0.13371 0.15494 0.16429 0.18376 Alpha virt. eigenvalues -- 0.22207 0.25080 0.26822 0.27663 0.28496 Alpha virt. eigenvalues -- 0.33316 0.36087 0.40960 0.41218 0.41807 Alpha virt. eigenvalues -- 0.44330 0.48713 0.49418 0.53023 0.54406 Alpha virt. eigenvalues -- 0.54622 0.56526 0.56937 0.57615 0.57696 Alpha virt. eigenvalues -- 0.59753 0.61243 0.62804 0.63690 0.66974 Alpha virt. eigenvalues -- 0.68550 0.73088 0.74406 0.74612 0.78029 Alpha virt. eigenvalues -- 0.80188 0.81895 0.82575 0.83797 0.86161 Alpha virt. eigenvalues -- 0.86973 0.89062 0.90878 0.91370 0.92130 Alpha virt. eigenvalues -- 0.92176 0.95898 0.98235 1.01670 1.03147 Alpha virt. eigenvalues -- 1.05263 1.06789 1.10466 1.13475 1.17871 Alpha virt. eigenvalues -- 1.22420 1.25365 1.28836 1.29318 1.31830 Alpha virt. eigenvalues -- 1.35638 1.38543 1.41595 1.42073 1.44854 Alpha virt. eigenvalues -- 1.45394 1.48523 1.51752 1.54148 1.66635 Alpha virt. eigenvalues -- 1.67709 1.75191 1.76036 1.76290 1.81585 Alpha virt. eigenvalues -- 1.82835 1.85151 1.88167 1.90457 1.93515 Alpha virt. eigenvalues -- 1.95431 2.00219 2.05359 2.06451 2.12192 Alpha virt. eigenvalues -- 2.12232 2.12547 2.14623 2.24520 2.26253 Alpha virt. eigenvalues -- 2.28525 2.28969 2.36886 2.45988 2.46034 Alpha virt. eigenvalues -- 2.57462 2.58891 2.61377 2.62390 2.67732 Alpha virt. eigenvalues -- 2.70370 2.74252 2.76204 2.81584 2.86705 Alpha virt. eigenvalues -- 2.96152 3.06821 3.14903 3.38785 3.84541 Alpha virt. eigenvalues -- 4.03983 4.07307 4.09144 4.18963 4.27662 Alpha virt. eigenvalues -- 4.30497 4.37665 4.46864 4.69234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928256 0.494300 -0.015253 -0.032736 -0.021306 0.514010 2 C 0.494300 5.011149 0.485952 -0.028122 -0.037557 -0.072764 3 C -0.015253 0.485952 4.960244 0.520505 -0.038829 -0.038945 4 C -0.032736 -0.028122 0.520505 4.932758 0.514898 -0.024863 5 C -0.021306 -0.037557 -0.038829 0.514898 4.978172 0.473189 6 C 0.514010 -0.072764 -0.038945 -0.024863 0.473189 5.007900 7 H -0.034479 0.359293 -0.043910 0.004431 0.000301 0.005389 8 H 0.003111 -0.034146 0.362172 -0.040485 0.004208 0.000657 9 Cl 0.000650 0.004051 -0.067034 0.249271 -0.066885 0.003927 10 H 0.003163 0.000694 0.004161 -0.040789 0.363014 -0.034690 11 H -0.039982 0.005496 0.000287 0.004323 -0.041971 0.358228 12 C 0.301801 -0.036024 0.005033 0.000121 0.007752 -0.045607 13 O -0.092699 0.004069 -0.000063 -0.000011 0.000869 0.001310 14 O -0.090004 0.000775 0.000309 -0.000001 -0.000057 0.004487 15 H 0.011489 -0.000524 0.000010 0.000001 0.000002 -0.000279 7 8 9 10 11 12 1 C -0.034479 0.003111 0.000650 0.003163 -0.039982 0.301801 2 C 0.359293 -0.034146 0.004051 0.000694 0.005496 -0.036024 3 C -0.043910 0.362172 -0.067034 0.004161 0.000287 0.005033 4 C 0.004431 -0.040485 0.249271 -0.040789 0.004323 0.000121 5 C 0.000301 0.004208 -0.066885 0.363014 -0.041971 0.007752 6 C 0.005389 0.000657 0.003927 -0.034690 0.358228 -0.045607 7 H 0.550452 -0.005093 -0.000142 0.000014 -0.000169 -0.010617 8 H -0.005093 0.542569 -0.000496 -0.000158 0.000015 -0.000122 9 Cl -0.000142 -0.000496 16.866446 -0.000500 -0.000136 0.000009 10 H 0.000014 -0.000158 -0.000500 0.540766 -0.004780 -0.000149 11 H -0.000169 0.000015 -0.000136 -0.004780 0.544676 -0.009859 12 C -0.010617 -0.000122 0.000009 -0.000149 -0.009859 4.412581 13 O 0.000093 0.000000 0.000000 0.000001 0.012665 0.571840 14 O 0.008526 -0.000002 0.000000 0.000000 0.000314 0.275868 15 H -0.000281 0.000000 0.000000 0.000000 -0.000031 -0.009062 13 14 15 1 C -0.092699 -0.090004 0.011489 2 C 0.004069 0.000775 -0.000524 3 C -0.000063 0.000309 0.000010 4 C -0.000011 -0.000001 0.000001 5 C 0.000869 -0.000057 0.000002 6 C 0.001310 0.004487 -0.000279 7 H 0.000093 0.008526 -0.000281 8 H 0.000000 -0.000002 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.012665 0.000314 -0.000031 12 C 0.571840 0.275868 -0.009062 13 O 8.063126 -0.094771 0.011368 14 O -0.094771 8.258727 0.218403 15 H 0.011368 0.218403 0.361287 Mulliken atomic charges: 1 1 C 0.069677 2 C -0.156644 3 C -0.134640 4 C -0.059301 5 C -0.135800 6 C -0.151951 7 H 0.166192 8 H 0.167770 9 Cl 0.010840 10 H 0.169252 11 H 0.170923 12 C 0.536435 13 O -0.477797 14 O -0.582575 15 H 0.407618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069677 2 C 0.009548 3 C 0.033131 4 C -0.059301 5 C 0.033452 6 C 0.018972 7 H 0.000000 8 H 0.000000 9 Cl 0.010840 10 H 0.000000 11 H 0.000000 12 C 0.536435 13 O -0.477797 14 O -0.174957 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.293447 2 C 0.072426 3 C -0.178643 4 C 0.527217 5 C -0.170431 6 C 0.061931 7 H 0.057787 8 H 0.056928 9 Cl -0.360928 10 H 0.058231 11 H 0.067276 12 C 1.337849 13 O -0.798271 14 O -0.732608 15 H 0.294682 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.293447 2 C 0.130213 3 C -0.121715 4 C 0.527217 5 C -0.112200 6 C 0.129207 7 H 0.000000 8 H 0.000000 9 Cl -0.360928 10 H 0.000000 11 H 0.000000 12 C 1.337849 13 O -0.798271 14 O -0.437925 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2137 Y= -1.3301 Z= 0.0002 Tot= 1.3472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2436 YY= -59.8833 ZZ= -64.5763 XY= 6.5339 XZ= -0.0008 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6759 YY= 2.6845 ZZ= -2.0086 XY= 6.5339 XZ= -0.0008 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.3549 YYY= -1.5211 ZZZ= 0.0012 XYY= 9.6108 XXY= -28.8160 XXZ= 0.0050 XZZ= -6.4911 YZZ= 0.0610 YYZ= -0.0005 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1884.1904 YYYY= -370.0688 ZZZZ= -63.0033 XXXY= 128.8579 XXXZ= 0.0469 YYYX= 8.4696 YYYZ= 0.0119 ZZZX= 0.0747 ZZZY= 0.0177 XXYY= -434.3056 XXZZ= -360.5158 YYZZ= -81.8773 XXYZ= -0.0003 YYXZ= 0.0250 ZZXY= -0.0127 N-N= 5.438681637254D+02 E-N=-3.160758710343D+03 KE= 8.751384047713D+02 Exact polarizability: 140.342 -1.061 87.279 -0.008 -0.005 32.315 Approx polarizability: 209.477 -7.014 157.644 -0.011 -0.010 49.458 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396877 -0.000075383 0.000002414 2 6 0.000480890 -0.000307569 0.000000373 3 6 -0.000818927 -0.000357801 -0.000000077 4 6 0.002579345 -0.000012769 -0.000000198 5 6 -0.000736779 0.000377157 -0.000000141 6 6 0.000391517 0.000334461 0.000000193 7 1 0.000102926 -0.000090742 0.000000004 8 1 0.000057188 0.000098393 -0.000000001 9 17 -0.001752565 0.000024944 0.000000150 10 1 0.000060138 -0.000100447 -0.000000024 11 1 0.000141259 0.000053005 0.000000060 12 6 0.004171044 0.000501773 -0.000008814 13 8 -0.002134273 0.000423574 0.000003469 14 8 -0.001684126 -0.001156589 0.000002574 15 1 0.000539241 0.000287993 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171044 RMS 0.000951688 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.418912129 A.U. after 10 cycles Convg = 0.5430D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55884 -19.20248 -19.14510 -10.32969 -10.26980 Alpha occ. eigenvalues -- -10.21955 -10.21757 -10.21681 -10.21665 -10.21538 Alpha occ. eigenvalues -- -9.47517 -7.23913 -7.22951 -7.22905 -1.11100 Alpha occ. eigenvalues -- -1.01994 -0.90366 -0.85247 -0.77275 -0.76437 Alpha occ. eigenvalues -- -0.66219 -0.63496 -0.59639 -0.54177 -0.50078 Alpha occ. eigenvalues -- -0.48032 -0.47554 -0.45873 -0.45494 -0.44681 Alpha occ. eigenvalues -- -0.41103 -0.40414 -0.38562 -0.37190 -0.34392 Alpha occ. eigenvalues -- -0.32410 -0.32224 -0.28537 -0.27576 -0.26013 Alpha virt. eigenvalues -- -0.05897 -0.02368 0.02099 0.04517 0.07312 Alpha virt. eigenvalues -- 0.11657 0.13226 0.15509 0.16222 0.18490 Alpha virt. eigenvalues -- 0.22263 0.25368 0.26903 0.27401 0.28544 Alpha virt. eigenvalues -- 0.33374 0.36105 0.40176 0.40834 0.41365 Alpha virt. eigenvalues -- 0.43589 0.48825 0.49571 0.52963 0.54429 Alpha virt. eigenvalues -- 0.54570 0.56364 0.56833 0.57518 0.57848 Alpha virt. eigenvalues -- 0.59695 0.61512 0.62607 0.63599 0.67289 Alpha virt. eigenvalues -- 0.68537 0.73502 0.74399 0.74627 0.78726 Alpha virt. eigenvalues -- 0.80015 0.82063 0.82477 0.83665 0.85891 Alpha virt. eigenvalues -- 0.86310 0.89566 0.90890 0.91367 0.91807 Alpha virt. eigenvalues -- 0.92456 0.96062 0.98316 1.01734 1.03678 Alpha virt. eigenvalues -- 1.05170 1.06976 1.10124 1.13536 1.17823 Alpha virt. eigenvalues -- 1.22340 1.25503 1.29178 1.29571 1.32139 Alpha virt. eigenvalues -- 1.35369 1.39034 1.41485 1.42022 1.44915 Alpha virt. eigenvalues -- 1.45356 1.48464 1.52271 1.53896 1.67010 Alpha virt. eigenvalues -- 1.68376 1.75363 1.76272 1.76836 1.81882 Alpha virt. eigenvalues -- 1.82764 1.85425 1.88562 1.90793 1.93554 Alpha virt. eigenvalues -- 1.95334 2.00469 2.05250 2.06623 2.12148 Alpha virt. eigenvalues -- 2.12175 2.12624 2.14549 2.24533 2.26191 Alpha virt. eigenvalues -- 2.28434 2.29315 2.37466 2.46244 2.46423 Alpha virt. eigenvalues -- 2.57454 2.59032 2.61362 2.62373 2.67996 Alpha virt. eigenvalues -- 2.70789 2.74186 2.76207 2.81720 2.86808 Alpha virt. eigenvalues -- 2.96512 3.07245 3.15093 3.38764 3.85300 Alpha virt. eigenvalues -- 4.03750 4.07380 4.09069 4.19080 4.27551 Alpha virt. eigenvalues -- 4.30282 4.37696 4.47164 4.69237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930415 0.496080 -0.015700 -0.032616 -0.021844 0.513583 2 C 0.496080 5.004558 0.486855 -0.028621 -0.038031 -0.073309 3 C -0.015700 0.486855 4.954565 0.521895 -0.037000 -0.039324 4 C -0.032616 -0.028621 0.521895 4.936997 0.517487 -0.025044 5 C -0.021844 -0.038031 -0.037000 0.517487 4.980090 0.472011 6 C 0.513583 -0.073309 -0.039324 -0.025044 0.472011 5.011531 7 H -0.032897 0.360242 -0.042606 0.004307 0.000344 0.005242 8 H 0.003025 -0.032340 0.362685 -0.041517 0.004109 0.000682 9 Cl 0.000647 0.003997 -0.066447 0.243450 -0.067510 0.004031 10 H 0.003265 0.000676 0.004252 -0.042893 0.361923 -0.035943 11 H -0.039206 0.005619 0.000264 0.004398 -0.043533 0.356778 12 C 0.298554 -0.035045 0.005002 0.000156 0.007717 -0.044732 13 O -0.092928 0.004046 -0.000064 -0.000010 0.000883 0.001605 14 O -0.091021 0.000983 0.000324 -0.000002 -0.000055 0.004564 15 H 0.011267 -0.000493 0.000009 0.000001 0.000002 -0.000275 7 8 9 10 11 12 1 C -0.032897 0.003025 0.000647 0.003265 -0.039206 0.298554 2 C 0.360242 -0.032340 0.003997 0.000676 0.005619 -0.035045 3 C -0.042606 0.362685 -0.066447 0.004252 0.000264 0.005002 4 C 0.004307 -0.041517 0.243450 -0.042893 0.004398 0.000156 5 C 0.000344 0.004109 -0.067510 0.361923 -0.043533 0.007717 6 C 0.005242 0.000682 0.004031 -0.035943 0.356778 -0.044732 7 H 0.532593 -0.004893 -0.000142 0.000015 -0.000166 -0.010165 8 H -0.004893 0.536763 -0.000632 -0.000161 0.000015 -0.000121 9 Cl -0.000142 -0.000632 16.890590 -0.000470 -0.000141 0.000009 10 H 0.000015 -0.000161 -0.000470 0.559704 -0.004970 -0.000150 11 H -0.000166 0.000015 -0.000141 -0.004970 0.551057 -0.009835 12 C -0.010165 -0.000121 0.000009 -0.000150 -0.009835 4.403335 13 O 0.000095 0.000000 0.000000 0.000001 0.013328 0.571184 14 O 0.008430 -0.000001 0.000000 0.000000 0.000322 0.282472 15 H -0.000267 0.000000 0.000000 0.000000 -0.000031 -0.008948 13 14 15 1 C -0.092928 -0.091021 0.011267 2 C 0.004046 0.000983 -0.000493 3 C -0.000064 0.000324 0.000009 4 C -0.000010 -0.000002 0.000001 5 C 0.000883 -0.000055 0.000002 6 C 0.001605 0.004564 -0.000275 7 H 0.000095 0.008430 -0.000267 8 H 0.000000 -0.000001 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.013328 0.000322 -0.000031 12 C 0.571184 0.282472 -0.008948 13 O 8.063667 -0.094594 0.010587 14 O -0.094594 8.245250 0.221242 15 H 0.010587 0.221242 0.350959 Mulliken atomic charges: 1 1 C 0.069376 2 C -0.155216 3 C -0.134710 4 C -0.057986 5 C -0.136592 6 C -0.151402 7 H 0.179869 8 H 0.172385 9 Cl -0.007382 10 H 0.154751 11 H 0.166103 12 C 0.540568 13 O -0.477798 14 O -0.577915 15 H 0.415949 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069376 2 C 0.024653 3 C 0.037675 4 C -0.057986 5 C 0.018159 6 C 0.014702 7 H 0.000000 8 H 0.000000 9 Cl -0.007382 10 H 0.000000 11 H 0.000000 12 C 0.540568 13 O -0.477798 14 O -0.161966 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.270185 2 C 0.064746 3 C -0.170017 4 C 0.516021 5 C -0.165161 6 C 0.051163 7 H 0.068230 8 H 0.060376 9 Cl -0.374394 10 H 0.047249 11 H 0.064821 12 C 1.321186 13 O -0.791092 14 O -0.729959 15 H 0.307017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.270185 2 C 0.132976 3 C -0.109641 4 C 0.516021 5 C -0.117912 6 C 0.115984 7 H 0.000000 8 H 0.000000 9 Cl -0.374394 10 H 0.000000 11 H 0.000000 12 C 1.321186 13 O -0.791092 14 O -0.422942 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.5805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4518 Y= -1.7447 Z= 0.0002 Tot= 1.8022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4145 YY= -59.8517 ZZ= -64.5922 XY= 6.6058 XZ= -0.0008 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7950 YY= 2.7678 ZZ= -1.9728 XY= 6.6058 XZ= -0.0008 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.7198 YYY= -3.5676 ZZZ= 0.0013 XYY= 8.6104 XXY= -30.6620 XXZ= 0.0057 XZZ= -6.8953 YZZ= -0.1579 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.0733 YYYY= -370.0825 ZZZZ= -63.0475 XXXY= 131.0234 XXXZ= 0.0468 YYYX= 8.5122 YYYZ= 0.0119 ZZZX= 0.0747 ZZZY= 0.0177 XXYY= -433.8411 XXZZ= -360.8770 YYZZ= -81.8723 XXYZ= -0.0005 YYXZ= 0.0249 ZZXY= -0.0179 N-N= 5.438681637254D+02 E-N=-3.160755562122D+03 KE= 8.751351672251D+02 Exact polarizability: 138.843 -0.979 87.385 -0.008 -0.005 32.318 Approx polarizability: 206.374 -6.668 158.100 -0.011 -0.010 49.456 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019992 0.000136735 0.000002282 2 6 -0.000168686 -0.000104169 0.000000412 3 6 0.000305446 0.000004504 -0.000000166 4 6 0.000010664 -0.000299962 0.000000012 5 6 -0.000369256 0.000035441 -0.000000101 6 6 0.000225630 -0.000042838 0.000000259 7 1 0.000078527 -0.000025875 -0.000000038 8 1 -0.000109303 -0.000009973 -0.000000015 9 17 -0.000014828 0.000191634 0.000000027 10 1 0.000105027 0.000002826 -0.000000076 11 1 -0.000100684 -0.000040216 0.000000048 12 6 -0.000086841 -0.002648732 -0.000008296 13 8 -0.000559837 0.001591318 0.000003350 14 8 0.000755772 0.001747294 0.000002259 15 1 -0.000091621 -0.000537984 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648732 RMS 0.000563756 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.416941901 A.U. after 10 cycles Convg = 0.5646D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55884 -19.20490 -19.14379 -10.32904 -10.26968 Alpha occ. eigenvalues -- -10.21958 -10.21897 -10.21785 -10.21490 -10.21409 Alpha occ. eigenvalues -- -9.47517 -7.23913 -7.22951 -7.22905 -1.11213 Alpha occ. eigenvalues -- -1.01962 -0.90359 -0.85243 -0.77251 -0.76454 Alpha occ. eigenvalues -- -0.66279 -0.63526 -0.59690 -0.54212 -0.50055 Alpha occ. eigenvalues -- -0.48015 -0.47569 -0.45886 -0.45530 -0.44668 Alpha occ. eigenvalues -- -0.41143 -0.40416 -0.38524 -0.37178 -0.34424 Alpha occ. eigenvalues -- -0.32439 -0.32223 -0.28392 -0.27555 -0.25995 Alpha virt. eigenvalues -- -0.05863 -0.02358 0.02093 0.04552 0.06901 Alpha virt. eigenvalues -- 0.11486 0.13404 0.15527 0.16189 0.18494 Alpha virt. eigenvalues -- 0.22289 0.25214 0.27087 0.27465 0.28506 Alpha virt. eigenvalues -- 0.33393 0.36120 0.40218 0.40773 0.41371 Alpha virt. eigenvalues -- 0.43586 0.48811 0.49590 0.52979 0.54442 Alpha virt. eigenvalues -- 0.54563 0.56337 0.56828 0.57537 0.57805 Alpha virt. eigenvalues -- 0.59661 0.61649 0.62603 0.63606 0.67342 Alpha virt. eigenvalues -- 0.68566 0.73440 0.74310 0.74637 0.78737 Alpha virt. eigenvalues -- 0.79944 0.81885 0.82685 0.83663 0.86058 Alpha virt. eigenvalues -- 0.86307 0.89430 0.90817 0.91176 0.91855 Alpha virt. eigenvalues -- 0.92294 0.96122 0.98510 1.01603 1.03885 Alpha virt. eigenvalues -- 1.05229 1.06893 1.10243 1.13459 1.18015 Alpha virt. eigenvalues -- 1.22346 1.25557 1.29175 1.29378 1.32053 Alpha virt. eigenvalues -- 1.35326 1.39046 1.41495 1.42028 1.44887 Alpha virt. eigenvalues -- 1.45365 1.48478 1.52255 1.53907 1.67013 Alpha virt. eigenvalues -- 1.68174 1.75342 1.76311 1.76902 1.81881 Alpha virt. eigenvalues -- 1.82774 1.85545 1.88623 1.90820 1.93451 Alpha virt. eigenvalues -- 1.95407 2.00475 2.05308 2.06685 2.12149 Alpha virt. eigenvalues -- 2.12197 2.12625 2.14555 2.24550 2.26197 Alpha virt. eigenvalues -- 2.28450 2.29239 2.37303 2.46252 2.46380 Alpha virt. eigenvalues -- 2.57477 2.59094 2.61381 2.62336 2.68066 Alpha virt. eigenvalues -- 2.70648 2.74213 2.76183 2.81765 2.86790 Alpha virt. eigenvalues -- 2.96745 3.07267 3.15105 3.38783 3.85153 Alpha virt. eigenvalues -- 4.03756 4.07392 4.09062 4.19100 4.27472 Alpha virt. eigenvalues -- 4.30402 4.37751 4.47200 4.69256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929171 0.495032 -0.015531 -0.032618 -0.021828 0.514914 2 C 0.495032 5.012904 0.485051 -0.028330 -0.037815 -0.073221 3 C -0.015531 0.485051 4.961920 0.523160 -0.036891 -0.039567 4 C -0.032618 -0.028330 0.523160 4.937249 0.516260 -0.025318 5 C -0.021828 -0.037815 -0.036891 0.516260 4.972160 0.474209 6 C 0.514914 -0.073221 -0.039567 -0.025318 0.474209 5.002547 7 H -0.033173 0.358213 -0.045713 0.004506 0.000283 0.005491 8 H 0.003223 -0.035257 0.360925 -0.042649 0.004299 0.000641 9 Cl 0.000649 0.004158 -0.067623 0.243228 -0.066314 0.003874 10 H 0.003081 0.000715 0.004068 -0.041842 0.363511 -0.032967 11 H -0.038637 0.005337 0.000331 0.004201 -0.040595 0.359023 12 C 0.297683 -0.035317 0.005006 0.000147 0.007797 -0.044758 13 O -0.091928 0.004057 -0.000062 -0.000012 0.000875 0.001658 14 O -0.091273 0.000928 0.000321 -0.000001 -0.000057 0.004510 15 H 0.011315 -0.000525 0.000010 0.000001 0.000002 -0.000270 7 8 9 10 11 12 1 C -0.033173 0.003223 0.000649 0.003081 -0.038637 0.297683 2 C 0.358213 -0.035257 0.004158 0.000715 0.005337 -0.035317 3 C -0.045713 0.360925 -0.067623 0.004068 0.000331 0.005006 4 C 0.004506 -0.042649 0.243228 -0.041842 0.004201 0.000147 5 C 0.000283 0.004299 -0.066314 0.363511 -0.040595 0.007797 6 C 0.005491 0.000641 0.003874 -0.032967 0.359023 -0.044758 7 H 0.556080 -0.005304 -0.000147 0.000014 -0.000167 -0.010663 8 H -0.005304 0.561530 -0.000470 -0.000161 0.000015 -0.000123 9 Cl -0.000147 -0.000470 16.891318 -0.000629 -0.000136 0.000009 10 H 0.000014 -0.000161 -0.000629 0.535429 -0.004592 -0.000146 11 H -0.000167 0.000015 -0.000136 -0.004592 0.527631 -0.009352 12 C -0.010663 -0.000123 0.000009 -0.000146 -0.009352 4.410681 13 O 0.000095 0.000000 0.000000 0.000001 0.012493 0.573565 14 O 0.008960 -0.000002 0.000000 0.000000 0.000313 0.274805 15 H -0.000290 0.000000 0.000000 0.000000 -0.000031 -0.009036 13 14 15 1 C -0.091928 -0.091273 0.011315 2 C 0.004057 0.000928 -0.000525 3 C -0.000062 0.000321 0.000010 4 C -0.000012 -0.000001 0.000001 5 C 0.000875 -0.000057 0.000002 6 C 0.001658 0.004510 -0.000270 7 H 0.000095 0.008960 -0.000290 8 H 0.000000 -0.000002 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.012493 0.000313 -0.000031 12 C 0.573565 0.274805 -0.009036 13 O 8.046995 -0.094690 0.011168 14 O -0.094690 8.263658 0.220256 15 H 0.011168 0.220256 0.354007 Mulliken atomic charges: 1 1 C 0.069920 2 C -0.155930 3 C -0.135405 4 C -0.057983 5 C -0.135896 6 C -0.150768 7 H 0.161814 8 H 0.153331 9 Cl -0.007917 10 H 0.173518 11 H 0.184166 12 C 0.539702 13 O -0.464217 14 O -0.587730 15 H 0.413395 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069920 2 C 0.005884 3 C 0.017926 4 C -0.057983 5 C 0.037622 6 C 0.033398 7 H 0.000000 8 H 0.000000 9 Cl -0.007917 10 H 0.000000 11 H 0.000000 12 C 0.539702 13 O -0.464217 14 O -0.174335 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.266607 2 C 0.060217 3 C -0.172886 4 C 0.514985 5 C -0.160940 6 C 0.054131 7 H 0.055176 8 H 0.045919 9 Cl -0.374707 10 H 0.061450 11 H 0.077262 12 C 1.312745 13 O -0.772552 14 O -0.736445 15 H 0.302253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.266607 2 C 0.115393 3 C -0.126967 4 C 0.514985 5 C -0.099490 6 C 0.131393 7 H 0.000000 8 H 0.000000 9 Cl -0.374707 10 H 0.000000 11 H 0.000000 12 C 1.312745 13 O -0.772552 14 O -0.434192 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.5842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4621 Y= -0.9053 Z= 0.0002 Tot= 1.0164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4423 YY= -59.8249 ZZ= -64.5963 XY= 6.4622 XZ= -0.0008 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8211 YY= 2.7963 ZZ= -1.9751 XY= 6.4622 XZ= -0.0008 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6632 YYY= 0.5299 ZZZ= 0.0013 XYY= 8.5544 XXY= -27.0541 XXZ= 0.0054 XZZ= -6.8972 YZZ= 0.2873 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.6453 YYYY= -369.9003 ZZZZ= -63.0572 XXXY= 128.0153 XXXZ= 0.0473 YYYX= 8.4004 YYYZ= 0.0119 ZZZX= 0.0748 ZZZY= 0.0177 XXYY= -433.7245 XXZZ= -360.9075 YYZZ= -81.8618 XXYZ= -0.0003 YYXZ= 0.0250 ZZXY= -0.0192 N-N= 5.438681637254D+02 E-N=-3.160751292125D+03 KE= 8.751365098053D+02 Exact polarizability: 138.875 -1.170 87.371 -0.008 -0.005 32.322 Approx polarizability: 206.388 -7.286 158.121 -0.011 -0.010 49.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024711 -0.000222206 0.000002323 2 6 0.000236350 0.000056390 0.000000334 3 6 -0.000334742 0.000022788 -0.000000149 4 6 -0.000057925 0.000278970 -0.000000026 5 6 0.000359483 0.000005622 -0.000000193 6 6 -0.000213899 0.000104204 0.000000246 7 1 -0.000101170 0.000007537 0.000000015 8 1 0.000096456 -0.000016035 0.000000010 9 17 0.000036056 -0.000183017 0.000000028 10 1 -0.000105307 0.000016426 -0.000000015 11 1 0.000101717 0.000050139 0.000000066 12 6 0.000090197 0.002866131 -0.000008780 13 8 0.000585542 -0.001661345 0.000003534 14 8 -0.000859069 -0.001863163 0.000002555 15 1 0.000141602 0.000537561 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866131 RMS 0.000603909 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.417828560 A.U. after 8 cycles Convg = 0.4732D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55884 -19.20368 -19.14444 -10.32936 -10.26974 Alpha occ. eigenvalues -- -10.21952 -10.21792 -10.21661 -10.21622 -10.21536 Alpha occ. eigenvalues -- -9.47517 -7.23913 -7.22951 -7.22904 -1.11155 Alpha occ. eigenvalues -- -1.01979 -0.90362 -0.85244 -0.77261 -0.76446 Alpha occ. eigenvalues -- -0.66247 -0.63510 -0.59663 -0.54192 -0.50064 Alpha occ. eigenvalues -- -0.48021 -0.47560 -0.45876 -0.45511 -0.44677 Alpha occ. eigenvalues -- -0.41125 -0.40414 -0.38545 -0.37188 -0.34406 Alpha occ. eigenvalues -- -0.32425 -0.32223 -0.28464 -0.27566 -0.26003 Alpha virt. eigenvalues -- -0.05880 -0.02361 0.02100 0.04534 0.07108 Alpha virt. eigenvalues -- 0.11691 0.13199 0.15517 0.16319 0.18384 Alpha virt. eigenvalues -- 0.22279 0.25290 0.26995 0.27437 0.28518 Alpha virt. eigenvalues -- 0.33385 0.36111 0.40204 0.40790 0.41365 Alpha virt. eigenvalues -- 0.43598 0.48813 0.49585 0.52972 0.54438 Alpha virt. eigenvalues -- 0.54570 0.56359 0.56839 0.57517 0.57827 Alpha virt. eigenvalues -- 0.59671 0.61577 0.62608 0.63606 0.67316 Alpha virt. eigenvalues -- 0.68548 0.73476 0.74359 0.74630 0.78730 Alpha virt. eigenvalues -- 0.80015 0.81969 0.82569 0.83662 0.85959 Alpha virt. eigenvalues -- 0.86309 0.89499 0.90856 0.91271 0.91831 Alpha virt. eigenvalues -- 0.92375 0.96087 0.98414 1.01669 1.03780 Alpha virt. eigenvalues -- 1.05199 1.06934 1.10184 1.13497 1.17919 Alpha virt. eigenvalues -- 1.22344 1.25532 1.29177 1.29477 1.32094 Alpha virt. eigenvalues -- 1.35345 1.39041 1.41491 1.42026 1.44901 Alpha virt. eigenvalues -- 1.45362 1.48470 1.52264 1.53902 1.67012 Alpha virt. eigenvalues -- 1.68277 1.75354 1.76292 1.76869 1.81882 Alpha virt. eigenvalues -- 1.82769 1.85486 1.88593 1.90807 1.93504 Alpha virt. eigenvalues -- 1.95368 2.00473 2.05280 2.06654 2.12150 Alpha virt. eigenvalues -- 2.12187 2.12625 2.14552 2.24542 2.26194 Alpha virt. eigenvalues -- 2.28443 2.29278 2.37386 2.46248 2.46402 Alpha virt. eigenvalues -- 2.57466 2.59063 2.61372 2.62355 2.68031 Alpha virt. eigenvalues -- 2.70719 2.74200 2.76195 2.81743 2.86799 Alpha virt. eigenvalues -- 2.96628 3.07256 3.15100 3.38774 3.85227 Alpha virt. eigenvalues -- 4.03755 4.07388 4.09064 4.19090 4.27512 Alpha virt. eigenvalues -- 4.30343 4.37724 4.47182 4.69247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929779 0.495579 -0.015615 -0.032622 -0.021834 0.514282 2 C 0.495579 5.008638 0.485964 -0.028476 -0.037917 -0.073273 3 C -0.015615 0.485964 4.958151 0.522551 -0.036943 -0.039439 4 C -0.032622 -0.028476 0.522551 4.937069 0.516899 -0.025181 5 C -0.021834 -0.037917 -0.036943 0.516899 4.976036 0.473120 6 C 0.514282 -0.073273 -0.039439 -0.025181 0.473120 5.006932 7 H -0.033045 0.359310 -0.044136 0.004405 0.000314 0.005364 8 H 0.003123 -0.033776 0.361892 -0.042083 0.004203 0.000662 9 Cl 0.000648 0.004077 -0.067043 0.243355 -0.066919 0.003952 10 H 0.003171 0.000696 0.004159 -0.042369 0.362801 -0.034431 11 H -0.038931 0.005475 0.000298 0.004298 -0.042042 0.357987 12 C 0.298100 -0.035174 0.005003 0.000152 0.007756 -0.044740 13 O -0.092422 0.004052 -0.000063 -0.000011 0.000879 0.001634 14 O -0.091144 0.000956 0.000323 -0.000001 -0.000056 0.004538 15 H 0.011290 -0.000509 0.000010 0.000001 0.000002 -0.000273 7 8 9 10 11 12 1 C -0.033045 0.003123 0.000648 0.003171 -0.038931 0.298100 2 C 0.359310 -0.033776 0.004077 0.000696 0.005475 -0.035174 3 C -0.044136 0.361892 -0.067043 0.004159 0.000298 0.005003 4 C 0.004405 -0.042083 0.243355 -0.042369 0.004298 0.000152 5 C 0.000314 0.004203 -0.066919 0.362801 -0.042042 0.007756 6 C 0.005364 0.000662 0.003952 -0.034431 0.357987 -0.044740 7 H 0.544179 -0.005094 -0.000145 0.000015 -0.000166 -0.010408 8 H -0.005094 0.548977 -0.000554 -0.000161 0.000015 -0.000122 9 Cl -0.000145 -0.000554 16.890966 -0.000552 -0.000138 0.000009 10 H 0.000015 -0.000161 -0.000552 0.547401 -0.004778 -0.000148 11 H -0.000166 0.000015 -0.000138 -0.004778 0.539182 -0.009586 12 C -0.010408 -0.000122 0.000009 -0.000148 -0.009586 4.407025 13 O 0.000095 0.000000 0.000000 0.000001 0.012906 0.572357 14 O 0.008694 -0.000002 0.000000 0.000000 0.000317 0.278639 15 H -0.000278 0.000000 0.000000 0.000000 -0.000031 -0.008996 13 14 15 1 C -0.092422 -0.091144 0.011290 2 C 0.004052 0.000956 -0.000509 3 C -0.000063 0.000323 0.000010 4 C -0.000011 -0.000001 0.000001 5 C 0.000879 -0.000056 0.000002 6 C 0.001634 0.004538 -0.000273 7 H 0.000095 0.008694 -0.000278 8 H 0.000000 -0.000002 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.012906 0.000317 -0.000031 12 C 0.572357 0.278639 -0.008996 13 O 8.055350 -0.094640 0.010875 14 O -0.094640 8.254456 0.220759 15 H 0.010875 0.220759 0.352477 Mulliken atomic charges: 1 1 C 0.069641 2 C -0.155621 3 C -0.135111 4 C -0.057987 5 C -0.136297 6 C -0.151133 7 H 0.170897 8 H 0.162919 9 Cl -0.007656 10 H 0.164195 11 H 0.175193 12 C 0.540133 13 O -0.471011 14 O -0.582838 15 H 0.414675 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069641 2 C 0.015276 3 C 0.027808 4 C -0.057987 5 C 0.027898 6 C 0.024061 7 H 0.000000 8 H 0.000000 9 Cl -0.007656 10 H 0.000000 11 H 0.000000 12 C 0.540133 13 O -0.471011 14 O -0.168164 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.268434 2 C 0.062473 3 C -0.171510 4 C 0.515559 5 C -0.163111 6 C 0.052642 7 H 0.061737 8 H 0.053184 9 Cl -0.374572 10 H 0.054385 11 H 0.071071 12 C 1.317040 13 O -0.781855 14 O -0.733245 15 H 0.304639 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268434 2 C 0.124209 3 C -0.118326 4 C 0.515559 5 C -0.108726 6 C 0.123713 7 H 0.000000 8 H 0.000000 9 Cl -0.374572 10 H 0.000000 11 H 0.000000 12 C 1.317040 13 O -0.781855 14 O -0.428606 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.5806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4567 Y= -1.3250 Z= -0.1550 Tot= 1.4100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4285 YY= -59.8357 ZZ= -64.5943 XY= 6.5339 XZ= -0.0134 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8090 YY= 2.7838 ZZ= -1.9748 XY= 6.5339 XZ= -0.0134 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6892 YYY= -1.5186 ZZZ= -0.1878 XYY= 8.5836 XXY= -28.8577 XXZ= -0.8123 XZZ= -6.8961 YZZ= 0.0647 YYZ= -0.2096 XYZ= 0.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.8651 YYYY= -369.9622 ZZZZ= -63.0526 XXXY= 129.5187 XXXZ= -0.1811 YYYX= 8.4559 YYYZ= 0.0013 ZZZX= 0.0215 ZZZY= 0.0143 XXYY= -433.7750 XXZZ= -360.8928 YYZZ= -81.8657 XXYZ= -0.0221 YYXZ= 0.0612 ZZXY= -0.0187 N-N= 5.438681637254D+02 E-N=-3.160753679048D+03 KE= 8.751358247512D+02 Exact polarizability: 138.859 -1.076 87.374 -0.002 -0.007 32.320 Approx polarizability: 206.384 -6.980 158.101 -0.006 -0.021 49.460 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024041 -0.000042969 -0.000014972 2 6 0.000037401 -0.000023347 0.000142553 3 6 -0.000018088 0.000012212 0.000201368 4 6 -0.000026419 -0.000009699 -0.000055167 5 6 -0.000006893 0.000021567 0.000200144 6 6 0.000008589 0.000029854 0.000130969 7 1 -0.000007500 0.000002511 -0.000219045 8 1 -0.000011051 -0.000000189 -0.000239743 9 17 0.000010367 0.000004625 0.000157941 10 1 -0.000004847 -0.000002832 -0.000240142 11 1 0.000004403 -0.000006488 -0.000216822 12 6 0.000000079 0.000111386 -0.000599771 13 8 0.000015734 -0.000047238 0.000690747 14 8 -0.000052899 -0.000049898 0.000716389 15 1 0.000027083 0.000000505 -0.000654451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716389 RMS 0.000219253 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 543.8681637254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 543.8681637254 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) = -880.417828864 A.U. after 8 cycles Convg = 0.5886D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55884 -19.20368 -19.14444 -10.32936 -10.26974 Alpha occ. eigenvalues -- -10.21952 -10.21792 -10.21661 -10.21623 -10.21536 Alpha occ. eigenvalues -- -9.47517 -7.23913 -7.22951 -7.22904 -1.11155 Alpha occ. eigenvalues -- -1.01978 -0.90362 -0.85244 -0.77261 -0.76446 Alpha occ. eigenvalues -- -0.66247 -0.63510 -0.59663 -0.54192 -0.50064 Alpha occ. eigenvalues -- -0.48021 -0.47560 -0.45876 -0.45511 -0.44677 Alpha occ. eigenvalues -- -0.41125 -0.40414 -0.38545 -0.37188 -0.34406 Alpha occ. eigenvalues -- -0.32425 -0.32223 -0.28464 -0.27566 -0.26003 Alpha virt. eigenvalues -- -0.05880 -0.02361 0.02100 0.04534 0.07108 Alpha virt. eigenvalues -- 0.11691 0.13199 0.15517 0.16319 0.18384 Alpha virt. eigenvalues -- 0.22279 0.25290 0.26995 0.27437 0.28518 Alpha virt. eigenvalues -- 0.33385 0.36111 0.40204 0.40790 0.41365 Alpha virt. eigenvalues -- 0.43598 0.48813 0.49585 0.52972 0.54438 Alpha virt. eigenvalues -- 0.54570 0.56359 0.56838 0.57517 0.57827 Alpha virt. eigenvalues -- 0.59671 0.61577 0.62608 0.63606 0.67316 Alpha virt. eigenvalues -- 0.68548 0.73476 0.74359 0.74630 0.78730 Alpha virt. eigenvalues -- 0.80015 0.81969 0.82569 0.83662 0.85959 Alpha virt. eigenvalues -- 0.86308 0.89499 0.90856 0.91271 0.91831 Alpha virt. eigenvalues -- 0.92375 0.96087 0.98414 1.01669 1.03780 Alpha virt. eigenvalues -- 1.05199 1.06934 1.10184 1.13497 1.17919 Alpha virt. eigenvalues -- 1.22344 1.25532 1.29177 1.29477 1.32094 Alpha virt. eigenvalues -- 1.35345 1.39041 1.41491 1.42026 1.44901 Alpha virt. eigenvalues -- 1.45362 1.48470 1.52264 1.53902 1.67013 Alpha virt. eigenvalues -- 1.68277 1.75354 1.76292 1.76869 1.81882 Alpha virt. eigenvalues -- 1.82769 1.85486 1.88593 1.90807 1.93504 Alpha virt. eigenvalues -- 1.95368 2.00473 2.05280 2.06654 2.12150 Alpha virt. eigenvalues -- 2.12187 2.12625 2.14552 2.24542 2.26194 Alpha virt. eigenvalues -- 2.28443 2.29278 2.37386 2.46248 2.46402 Alpha virt. eigenvalues -- 2.57466 2.59063 2.61372 2.62355 2.68031 Alpha virt. eigenvalues -- 2.70719 2.74200 2.76195 2.81743 2.86799 Alpha virt. eigenvalues -- 2.96628 3.07256 3.15100 3.38774 3.85227 Alpha virt. eigenvalues -- 4.03755 4.07388 4.09064 4.19090 4.27512 Alpha virt. eigenvalues -- 4.30343 4.37724 4.47182 4.69247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929778 0.495579 -0.015615 -0.032622 -0.021834 0.514282 2 C 0.495579 5.008636 0.485964 -0.028476 -0.037917 -0.073273 3 C -0.015615 0.485964 4.958150 0.522551 -0.036943 -0.039440 4 C -0.032622 -0.028476 0.522551 4.937070 0.516899 -0.025181 5 C -0.021834 -0.037917 -0.036943 0.516899 4.976037 0.473120 6 C 0.514282 -0.073273 -0.039440 -0.025181 0.473120 5.006932 7 H -0.033045 0.359310 -0.044136 0.004405 0.000314 0.005364 8 H 0.003123 -0.033775 0.361892 -0.042084 0.004203 0.000662 9 Cl 0.000648 0.004077 -0.067043 0.243354 -0.066919 0.003952 10 H 0.003172 0.000696 0.004159 -0.042369 0.362800 -0.034432 11 H -0.038930 0.005475 0.000298 0.004298 -0.042042 0.357986 12 C 0.298101 -0.035174 0.005003 0.000152 0.007756 -0.044740 13 O -0.092422 0.004052 -0.000063 -0.000011 0.000879 0.001634 14 O -0.091144 0.000956 0.000323 -0.000001 -0.000056 0.004538 15 H 0.011290 -0.000509 0.000010 0.000001 0.000002 -0.000273 7 8 9 10 11 12 1 C -0.033045 0.003123 0.000648 0.003172 -0.038930 0.298101 2 C 0.359310 -0.033775 0.004077 0.000696 0.005475 -0.035174 3 C -0.044136 0.361892 -0.067043 0.004159 0.000298 0.005003 4 C 0.004405 -0.042084 0.243354 -0.042369 0.004298 0.000152 5 C 0.000314 0.004203 -0.066919 0.362800 -0.042042 0.007756 6 C 0.005364 0.000662 0.003952 -0.034432 0.357986 -0.044740 7 H 0.544175 -0.005094 -0.000145 0.000015 -0.000166 -0.010408 8 H -0.005094 0.548975 -0.000554 -0.000161 0.000015 -0.000122 9 Cl -0.000145 -0.000554 16.890969 -0.000552 -0.000138 0.000009 10 H 0.000015 -0.000161 -0.000552 0.547404 -0.004778 -0.000148 11 H -0.000166 0.000015 -0.000138 -0.004778 0.539184 -0.009586 12 C -0.010408 -0.000122 0.000009 -0.000148 -0.009586 4.407021 13 O 0.000095 0.000000 0.000000 0.000001 0.012906 0.572357 14 O 0.008694 -0.000002 0.000000 0.000000 0.000317 0.278640 15 H -0.000278 0.000000 0.000000 0.000000 -0.000031 -0.008996 13 14 15 1 C -0.092422 -0.091144 0.011290 2 C 0.004052 0.000956 -0.000509 3 C -0.000063 0.000323 0.000010 4 C -0.000011 -0.000001 0.000001 5 C 0.000879 -0.000056 0.000002 6 C 0.001634 0.004538 -0.000273 7 H 0.000095 0.008694 -0.000278 8 H 0.000000 -0.000002 0.000000 9 Cl 0.000000 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 11 H 0.012906 0.000317 -0.000031 12 C 0.572357 0.278640 -0.008996 13 O 8.055351 -0.094640 0.010875 14 O -0.094640 8.254453 0.220759 15 H 0.010875 0.220759 0.352475 Mulliken atomic charges: 1 1 C 0.069641 2 C -0.155621 3 C -0.135111 4 C -0.057987 5 C -0.136297 6 C -0.151133 7 H 0.170900 8 H 0.162920 9 Cl -0.007658 10 H 0.164193 11 H 0.175192 12 C 0.540135 13 O -0.471013 14 O -0.582837 15 H 0.414676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069641 2 C 0.015279 3 C 0.027809 4 C -0.057987 5 C 0.027896 6 C 0.024060 7 H 0.000000 8 H 0.000000 9 Cl -0.007658 10 H 0.000000 11 H 0.000000 12 C 0.540135 13 O -0.471013 14 O -0.168162 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.268431 2 C 0.062472 3 C -0.171509 4 C 0.515557 5 C -0.163111 6 C 0.052640 7 H 0.061738 8 H 0.053185 9 Cl -0.374574 10 H 0.054383 11 H 0.071071 12 C 1.317039 13 O -0.781856 14 O -0.733244 15 H 0.304640 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268431 2 C 0.124210 3 C -0.118324 4 C 0.515557 5 C -0.108728 6 C 0.123711 7 H 0.000000 8 H 0.000000 9 Cl -0.374574 10 H 0.000000 11 H 0.000000 12 C 1.317039 13 O -0.781856 14 O -0.428604 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2072.5806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4568 Y= -1.3250 Z= 0.1554 Tot= 1.4101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4285 YY= -59.8357 ZZ= -64.5943 XY= 6.5339 XZ= 0.0118 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8090 YY= 2.7838 ZZ= -1.9748 XY= 6.5339 XZ= 0.0118 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.6901 YYY= -1.5189 ZZZ= 0.1904 XYY= 8.5835 XXY= -28.8580 XXZ= 0.8234 XZZ= -6.8963 YZZ= 0.0646 YYZ= 0.2086 XYZ= -0.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.8657 YYYY= -369.9622 ZZZZ= -63.0526 XXXY= 129.5192 XXXZ= 0.2753 YYYX= 8.4559 YYYZ= 0.0225 ZZZX= 0.1280 ZZZY= 0.0211 XXYY= -433.7750 XXZZ= -360.8929 YYZZ= -81.8657 XXYZ= 0.0212 YYXZ= -0.0113 ZZXY= -0.0186 N-N= 5.438681637254D+02 E-N=-3.160753678280D+03 KE= 8.751358242506D+02 Exact polarizability: 138.859 -1.076 87.374 -0.013 -0.003 32.320 Approx polarizability: 206.383 -6.980 158.101 -0.016 0.001 49.460 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024234 -0.000042956 0.000019579 2 6 0.000037282 -0.000023338 -0.000141804 3 6 -0.000017967 0.000012220 -0.000201678 4 6 -0.000026784 -0.000009766 0.000055152 5 6 -0.000006874 0.000021498 -0.000200442 6 6 0.000008533 0.000029777 -0.000130466 7 1 -0.000007463 0.000002569 0.000219021 8 1 -0.000011043 -0.000000155 0.000239738 9 17 0.000010611 0.000004631 -0.000157891 10 1 -0.000004797 -0.000002767 0.000240052 11 1 0.000004398 -0.000006461 0.000216937 12 6 -0.000000425 0.000110876 0.000582695 13 8 0.000015814 -0.000047123 -0.000683864 14 8 -0.000052587 -0.000049501 -0.000711575 15 1 0.000027067 0.000000497 0.000654544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711575 RMS 0.000217393 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 9.5607773879D-04 Isotropic polarizability= 86.19 Bohr**3. 1 2 3 1 0.138887D+03 2 -0.107533D+01 0.873762D+02 3 -0.762234D-02 -0.525867D-02 0.323201D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.3892282591D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 5.3868315820D-03 Max difference in off-diagonal hyperpolarizabilities= 5.8499602732D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.737526D+03 K= 2 block: 1 2 1 -0.830375D+01 2 0.505021D+02 0.352170D+01 K= 3 block: 1 2 3 1 0.564021D-01 2 -0.444084D-02 -0.369577D-02 3 0.288454D+01 -0.999564D+00 0.597767D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0035 -0.0030 -0.0029 1.1195 8.6891 17.9926 Low frequencies --- 72.7970 90.0131 173.1442 Diagonal vibrational polarizability: 19.6171055 6.7113560 17.3150220 Diagonal vibrational hyperpolarizability: 131.4175976 -7.8894280 -0.0097034 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 -- 72.7818 90.0125 173.1435 Red. masses -- 6.9714 9.1416 8.9725 Frc consts -- 0.0218 0.0436 0.1585 IR Inten -- 0.8034 0.2984 1.2343 Raman Activ -- 1.0804 0.0498 0.4523 Depolar (P) -- 0.7500 0.7500 0.7455 Depolar (U) -- 0.8571 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.23 0.00 -0.25 0.00 2 6 0.00 0.00 0.20 0.00 0.00 0.27 0.05 -0.23 0.00 3 6 0.00 0.00 0.22 0.00 0.00 0.23 0.07 -0.15 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.14 0.00 -0.10 0.00 5 6 0.00 0.00 -0.19 0.00 0.00 0.26 -0.06 -0.15 0.00 6 6 0.00 0.00 -0.16 0.00 0.00 0.30 -0.04 -0.23 0.00 7 1 0.00 0.00 0.34 0.00 0.00 0.26 0.09 -0.26 0.00 8 1 0.00 0.00 0.38 0.00 0.00 0.18 0.12 -0.12 0.00 9 17 0.00 0.00 -0.02 0.00 0.00 -0.26 0.01 0.23 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.25 -0.11 -0.12 0.00 11 1 0.00 0.00 -0.28 0.00 0.00 0.30 -0.10 -0.26 0.00 12 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.01 0.00 0.00 13 8 0.00 0.00 0.36 0.00 0.00 -0.29 0.29 0.18 0.00 14 8 0.00 0.00 -0.40 0.00 0.00 -0.19 -0.31 0.17 0.00 15 1 0.00 0.00 -0.32 0.00 0.00 -0.44 -0.27 0.44 0.00 4 5 6 A A A Frequencies -- 263.6441 307.3809 314.3897 Red. masses -- 6.2100 11.3911 7.1133 Frc consts -- 0.2543 0.6341 0.4142 IR Inten -- 0.5912 1.2335 0.6682 Raman Activ -- 0.7994 3.9524 1.2351 Depolar (P) -- 0.7500 0.3095 0.3137 Depolar (U) -- 0.8571 0.4727 0.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.37 -0.13 -0.05 0.00 0.06 -0.12 0.00 2 6 0.00 0.00 0.16 0.09 0.06 0.00 0.14 -0.05 0.00 3 6 0.00 0.00 -0.25 0.13 0.19 0.00 0.10 0.20 0.00 4 6 0.00 0.00 -0.31 0.19 0.16 0.00 -0.07 0.28 0.00 5 6 0.00 0.00 -0.24 -0.01 0.08 0.00 -0.13 0.25 0.00 6 6 0.00 0.00 0.15 -0.06 -0.06 0.00 -0.13 0.00 0.00 7 1 0.00 0.00 0.24 0.26 -0.05 0.00 0.25 -0.12 0.00 8 1 0.00 0.00 -0.37 0.12 0.19 0.00 0.30 0.32 0.00 9 17 0.00 0.00 0.10 0.33 -0.11 0.00 -0.13 -0.17 0.00 10 1 0.00 0.00 -0.36 -0.18 0.19 0.00 -0.25 0.33 0.00 11 1 0.00 0.00 0.22 -0.05 -0.04 0.00 -0.33 -0.12 0.00 12 6 0.00 0.00 0.13 -0.25 -0.07 0.00 0.11 -0.10 0.00 13 8 0.00 0.00 -0.11 -0.24 -0.05 0.00 0.29 0.01 0.00 14 8 0.00 0.00 -0.08 -0.43 0.01 0.00 -0.05 -0.02 0.00 15 1 0.00 0.00 -0.43 -0.40 0.22 0.00 -0.03 0.11 0.00 7 8 9 A A A Frequencies -- 420.6624 480.3707 496.5593 Red. masses -- 3.0292 3.0386 6.2296 Frc consts -- 0.3158 0.4131 0.9050 IR Inten -- 0.3510 19.3013 24.1620 Raman Activ -- 0.0219 0.5934 0.5461 Depolar (P) -- 0.7500 0.7500 0.3781 Depolar (U) -- 0.8571 0.8571 0.5487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.11 0.15 0.00 2 6 0.00 0.00 0.22 0.00 0.00 -0.12 0.04 0.16 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.05 0.02 -0.03 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.30 0.03 -0.07 0.00 5 6 0.00 0.00 0.21 0.00 0.00 -0.04 0.19 0.01 0.00 6 6 0.00 0.00 -0.21 0.00 0.00 -0.14 0.20 0.19 0.00 7 1 0.00 0.00 0.49 0.00 0.00 -0.43 -0.09 0.23 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 -0.36 -0.06 -0.08 0.00 9 17 0.00 0.00 0.00 0.00 0.00 -0.02 -0.12 0.02 0.00 10 1 0.00 0.00 0.44 0.00 0.00 -0.33 0.37 -0.10 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.46 0.31 0.26 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.13 0.05 -0.19 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.03 0.09 -0.19 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.32 -0.07 0.00 15 1 0.00 0.00 0.07 0.00 0.00 -0.43 -0.23 0.42 0.00 10 11 12 A A A Frequencies -- 525.5585 609.8307 643.3575 Red. masses -- 8.2666 1.2927 7.1425 Frc consts -- 1.3453 0.2832 1.7418 IR Inten -- 29.7504 53.6216 1.1532 Raman Activ -- 0.5964 8.3646 6.6107 Depolar (P) -- 0.7024 0.7500 0.7499 Depolar (U) -- 0.8252 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 0.00 0.00 0.00 0.06 0.00 0.12 0.00 2 6 0.27 -0.14 0.00 0.00 0.00 0.03 0.29 0.22 0.00 3 6 0.27 -0.02 0.00 0.00 0.00 -0.04 0.29 -0.21 0.00 4 6 0.09 0.05 0.00 0.00 0.00 0.08 0.00 -0.13 0.00 5 6 0.14 0.02 0.00 0.00 0.00 -0.05 -0.29 -0.21 0.00 6 6 0.15 -0.14 0.00 0.00 0.00 0.04 -0.29 0.22 0.00 7 1 0.38 -0.22 0.00 0.00 0.00 -0.06 0.19 0.27 0.00 8 1 0.43 0.07 0.00 0.00 0.00 -0.18 0.18 -0.28 0.00 9 17 -0.21 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 10 1 0.11 0.04 0.00 0.00 0.00 -0.20 -0.18 -0.28 0.00 11 1 0.10 -0.17 0.00 0.00 0.00 -0.05 -0.19 0.28 0.00 12 6 -0.04 0.16 0.00 0.00 0.00 -0.08 -0.01 0.01 0.00 13 8 -0.37 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 8 0.01 0.19 0.00 0.00 0.00 -0.05 0.01 0.03 0.00 15 1 0.02 0.23 0.00 0.00 0.00 0.95 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 675.8558 705.4138 770.1364 Red. masses -- 4.6275 3.4086 3.4205 Frc consts -- 1.2454 0.9993 1.1953 IR Inten -- 16.7589 37.8254 68.4370 Raman Activ -- 0.9426 0.5261 0.1539 Depolar (P) -- 0.7465 0.7500 0.7500 Depolar (U) -- 0.8548 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.00 0.00 0.00 0.17 0.00 0.00 -0.18 2 6 0.07 0.13 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 3 6 0.08 0.10 0.00 0.00 0.00 0.14 0.00 0.00 -0.10 4 6 0.15 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.15 5 6 0.09 -0.10 0.00 0.00 0.00 0.14 0.00 0.00 -0.10 6 6 0.08 -0.11 0.00 0.00 0.00 -0.15 0.00 0.00 0.01 7 1 0.22 0.04 0.00 0.00 0.00 -0.23 0.00 0.00 0.56 8 1 -0.02 0.05 0.00 0.00 0.00 0.39 0.00 0.00 0.25 9 17 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.02 -0.05 0.00 0.00 0.00 0.37 0.00 0.00 0.21 11 1 0.26 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.53 12 6 -0.22 0.02 0.00 0.00 0.00 0.19 0.00 0.00 0.34 13 8 0.09 0.22 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 14 8 0.00 -0.22 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 15 1 -0.10 -0.77 0.00 0.00 0.00 0.62 0.00 0.00 0.30 16 17 18 A A A Frequencies -- 795.7751 847.0113 863.5352 Red. masses -- 5.5409 1.2667 1.7138 Frc consts -- 2.0673 0.5354 0.7530 IR Inten -- 42.2115 0.4370 18.1944 Raman Activ -- 19.6948 4.2592 0.3446 Depolar (P) -- 0.1086 0.7500 0.7500 Depolar (U) -- 0.1960 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.14 2 6 -0.02 0.23 0.00 0.00 0.00 -0.08 0.00 0.00 0.05 3 6 -0.07 0.26 0.00 0.00 0.00 -0.09 0.00 0.00 0.06 4 6 0.21 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 5 6 -0.07 -0.26 0.00 0.00 0.00 0.07 0.00 0.00 0.10 6 6 -0.03 -0.23 0.00 0.00 0.00 0.05 0.00 0.00 0.07 7 1 0.15 0.13 0.00 0.00 0.00 0.48 0.00 0.00 -0.21 8 1 -0.34 0.12 0.00 0.00 0.00 0.65 0.00 0.00 -0.44 9 17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.33 -0.11 0.00 0.00 0.00 -0.45 0.00 0.00 -0.74 11 1 0.15 -0.14 0.00 0.00 0.00 -0.35 0.00 0.00 -0.38 12 6 0.14 -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 0.13 13 8 0.03 -0.16 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 14 8 0.06 0.16 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 15 1 0.12 0.51 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 19 20 21 A A A Frequencies -- 977.3219 990.8788 1033.3835 Red. masses -- 1.3300 1.3213 3.9752 Frc consts -- 0.7485 0.7644 2.5011 IR Inten -- 0.0001 0.1760 38.5958 Raman Activ -- 0.8675 1.6131 1.1994 Depolar (P) -- 0.7500 0.7500 0.1600 Depolar (U) -- 0.8571 0.8571 0.2759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.04 -0.06 0.00 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.02 0.07 0.27 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.03 -0.21 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.04 0.21 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.13 0.07 -0.26 0.00 7 1 0.00 0.00 0.77 0.00 0.00 -0.14 -0.15 0.41 0.00 8 1 0.00 0.00 -0.59 0.00 0.00 0.09 -0.23 -0.36 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 10 1 0.00 0.00 0.10 0.00 0.00 0.55 -0.19 0.35 0.00 11 1 0.00 0.00 -0.13 0.00 0.00 -0.80 -0.18 -0.41 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.02 -0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1108.7348 1119.6592 1140.5657 Red. masses -- 3.5778 3.1593 1.4999 Frc consts -- 2.5913 2.3335 1.1496 IR Inten -- 51.7496 135.8992 2.7806 Raman Activ -- 30.0708 0.8722 2.0253 Depolar (P) -- 0.1184 0.7499 0.2438 Depolar (U) -- 0.2117 0.8571 0.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.22 0.05 0.00 -0.10 0.04 0.00 2 6 -0.10 -0.07 0.00 -0.03 0.01 0.00 -0.08 -0.04 0.00 3 6 0.03 -0.13 0.00 -0.01 0.00 0.00 0.09 -0.06 0.00 4 6 0.39 -0.01 0.00 0.04 0.04 0.00 0.00 0.04 0.00 5 6 0.05 0.14 0.00 -0.12 -0.06 0.00 -0.04 0.00 0.00 6 6 -0.10 0.08 0.00 0.05 -0.09 0.00 0.06 -0.01 0.00 7 1 -0.29 0.04 0.00 -0.51 0.30 0.00 -0.32 0.09 0.00 8 1 -0.39 -0.40 0.00 0.04 0.03 0.00 0.49 0.16 0.00 9 17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.29 0.37 0.00 -0.59 0.21 0.00 -0.37 0.19 0.00 11 1 -0.39 -0.07 0.00 0.01 -0.12 0.00 0.58 0.28 0.00 12 6 -0.01 -0.02 0.00 0.14 0.14 0.00 -0.03 -0.04 0.00 13 8 0.01 -0.01 0.00 -0.07 0.08 0.00 0.03 -0.03 0.00 14 8 0.02 0.02 0.00 -0.08 -0.19 0.00 0.02 0.04 0.00 15 1 0.01 -0.01 0.00 -0.01 0.25 0.00 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1202.0416 1224.5356 1332.4573 Red. masses -- 1.2662 1.5953 1.3954 Frc consts -- 1.0780 1.4094 1.4596 IR Inten -- 131.2326 139.1206 3.7895 Raman Activ -- 32.9159 25.2255 0.6956 Depolar (P) -- 0.1741 0.3520 0.7133 Depolar (U) -- 0.2966 0.5207 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.00 0.14 -0.02 0.00 -0.01 -0.04 0.00 2 6 0.04 -0.03 0.00 0.05 -0.01 0.00 0.05 -0.04 0.00 3 6 -0.03 -0.04 0.00 -0.06 0.02 0.00 0.01 -0.02 0.00 4 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.15 0.00 5 6 -0.02 0.04 0.00 -0.06 -0.01 0.00 0.00 -0.01 0.00 6 6 0.02 0.02 0.00 0.06 0.03 0.00 -0.06 -0.04 0.00 7 1 0.51 -0.30 0.00 0.11 -0.04 0.00 -0.43 0.25 0.00 8 1 -0.34 -0.22 0.00 -0.40 -0.17 0.00 -0.41 -0.25 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.17 0.00 -0.41 0.19 0.00 0.44 -0.28 0.00 11 1 0.39 0.23 0.00 0.25 0.13 0.00 0.41 0.23 0.00 12 6 0.04 0.03 0.00 -0.06 -0.03 0.00 0.01 0.01 0.00 13 8 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 14 8 0.01 -0.07 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 15 1 0.08 0.41 0.00 -0.14 -0.67 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1352.7352 1396.3234 1446.5805 Red. masses -- 6.1704 2.6756 3.0157 Frc consts -- 6.6525 3.0736 3.7181 IR Inten -- 2.4521 135.8947 30.3000 Raman Activ -- 0.2937 23.4622 2.7457 Depolar (P) -- 0.1690 0.3005 0.3357 Depolar (U) -- 0.2891 0.4621 0.5026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.40 0.00 -0.12 0.01 0.00 -0.02 -0.16 0.00 2 6 0.15 -0.13 0.00 -0.07 0.03 0.00 0.17 0.04 0.00 3 6 -0.21 -0.18 0.00 0.06 -0.03 0.00 -0.18 0.03 0.00 4 6 0.00 0.28 0.00 0.01 -0.01 0.00 0.01 -0.14 0.00 5 6 0.21 -0.18 0.00 -0.02 0.04 0.00 0.17 0.04 0.00 6 6 -0.15 -0.12 0.00 -0.02 -0.03 0.00 -0.19 0.03 0.00 7 1 0.29 -0.22 0.00 0.25 -0.16 0.00 -0.27 0.32 0.00 8 1 0.31 0.11 0.00 0.10 -0.01 0.00 0.36 0.35 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.32 0.13 0.00 0.22 -0.10 0.00 -0.25 0.32 0.00 11 1 -0.27 -0.19 0.00 0.07 0.02 0.00 0.32 0.34 0.00 12 6 -0.01 0.00 0.00 0.25 0.20 0.00 0.06 0.04 0.00 13 8 0.04 -0.05 0.00 0.00 -0.08 0.00 -0.02 0.01 0.00 14 8 -0.03 0.02 0.00 -0.10 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.06 -0.24 0.00 -0.20 -0.81 0.00 -0.02 -0.07 0.00 31 32 33 A A A Frequencies -- 1537.5042 1625.9417 1652.3801 Red. masses -- 2.3855 7.2609 5.6531 Frc consts -- 3.3224 11.3097 9.0940 IR Inten -- 18.6566 3.9185 96.2646 Raman Activ -- 1.5511 2.3118 139.4152 Depolar (P) -- 0.2362 0.4947 0.4708 Depolar (U) -- 0.3821 0.6620 0.6402 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.01 0.39 0.00 -0.23 -0.01 0.00 2 6 -0.06 0.10 0.00 0.14 -0.24 0.00 0.30 -0.09 0.00 3 6 -0.13 -0.11 0.00 0.08 0.23 0.00 -0.26 -0.06 0.00 4 6 0.14 0.00 0.00 0.00 -0.37 0.00 0.12 0.01 0.00 5 6 -0.13 0.11 0.00 -0.11 0.24 0.00 -0.26 0.05 0.00 6 6 -0.05 -0.10 0.00 -0.11 -0.23 0.00 0.32 0.10 0.00 7 1 0.41 -0.17 0.00 -0.37 0.04 0.00 -0.33 0.29 0.00 8 1 0.45 0.21 0.00 -0.30 0.03 0.00 0.20 0.22 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.45 -0.23 0.00 0.32 0.00 0.00 0.17 -0.23 0.00 11 1 0.39 0.14 0.00 0.31 0.00 0.00 -0.35 -0.29 0.00 12 6 -0.04 -0.04 0.00 -0.06 0.01 0.00 0.04 0.01 0.00 13 8 -0.01 0.02 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.05 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 34 35 36 A A A Frequencies -- 1822.4990 3221.4457 3222.6477 Red. masses -- 9.8719 1.0887 1.0891 Frc consts -- 19.3190 6.6569 6.6642 IR Inten -- 313.6167 0.5893 0.9366 Raman Activ -- 90.3591 15.7145 82.2640 Depolar (P) -- 0.2649 0.4805 0.6981 Depolar (U) -- 0.4189 0.6491 0.8222 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 3 6 -0.03 -0.02 0.00 -0.01 0.03 0.00 0.03 -0.06 0.00 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 -0.03 -0.05 0.00 -0.01 -0.03 0.00 6 6 0.01 0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 7 1 0.02 0.03 0.00 0.11 0.19 0.00 -0.22 -0.37 0.00 8 1 0.03 0.01 0.00 0.18 -0.32 0.00 -0.39 0.68 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.01 0.00 0.35 0.58 0.00 0.18 0.29 0.00 11 1 -0.06 0.01 0.00 0.29 -0.51 0.00 0.13 -0.23 0.00 12 6 -0.42 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.24 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3234.3028 3238.0386 3699.9631 Red. masses -- 1.0947 1.0945 1.0642 Frc consts -- 6.7471 6.7616 8.5836 IR Inten -- 2.2184 1.1143 81.6960 Raman Activ -- 73.7207 148.1881 168.1607 Depolar (P) -- 0.1637 0.1728 0.3154 Depolar (U) -- 0.2814 0.2946 0.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.09 0.15 0.00 0.44 0.73 0.00 0.00 0.00 0.00 8 1 -0.04 0.06 0.00 -0.24 0.42 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.33 0.54 0.00 -0.07 -0.11 0.00 0.00 0.00 0.00 11 1 -0.38 0.65 0.00 0.07 -0.11 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 155.99781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 467.866503285.235663753.10216 X 0.99999 0.00522 0.00007 Y -0.00522 0.99999 0.00010 Z -0.00007 -0.00010 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) 0.18513 0.02636 0.02308 Rotational constants (GHZ): 3.85739 0.54935 0.48087 Zero-point vibrational energy 278941.4 (Joules/Mol) 66.66859 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.72 129.51 249.11 379.32 442.25 (Kelvin) 452.34 605.24 691.15 714.44 756.16 877.41 925.65 972.40 1014.93 1108.05 1144.94 1218.66 1242.43 1406.15 1425.65 1486.81 1595.22 1610.94 1641.02 1729.47 1761.83 1917.11 1946.28 2009.00 2081.30 2212.12 2339.36 2377.40 2622.17 4634.94 4636.67 4653.43 4658.81 5323.42 Zero-point correction= 0.106243 (Hartree/Particle) Thermal correction to Energy= 0.114539 Thermal correction to Enthalpy= 0.115483 Thermal correction to Gibbs Free Energy= 0.072059 Sum of electronic and zero-point Energies= -880.311528 Sum of electronic and thermal Energies= -880.303232 Sum of electronic and thermal Enthalpies= -880.302288 Sum of electronic and thermal Free Energies= -880.345712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.874 31.054 91.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.044 Rotational 0.889 2.981 30.135 Vibrational 70.097 25.092 20.215 Vibration 1 0.599 1.967 4.077 Vibration 2 0.602 1.956 3.660 Vibration 3 0.627 1.876 2.401 Vibration 4 0.670 1.740 1.638 Vibration 5 0.697 1.660 1.376 Vibration 6 0.702 1.646 1.339 Vibration 7 0.783 1.425 0.890 Vibration 8 0.837 1.294 0.709 Vibration 9 0.852 1.258 0.667 Vibration 10 0.881 1.193 0.597 Vibration 11 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.716459D-33 -33.144809 -76.318742 Total V=0 0.529119D+16 15.723553 36.204819 Vib (Bot) 0.108811D-46 -46.963327 -108.137057 Vib (Bot) 1 0.283262D+01 0.452189 1.041203 Vib (Bot) 2 0.228418D+01 0.358730 0.826007 Vib (Bot) 3 0.116272D+01 0.065475 0.150763 Vib (Bot) 4 0.735392D+00 -0.133481 -0.307352 Vib (Bot) 5 0.616107D+00 -0.210344 -0.484335 Vib (Bot) 6 0.599920D+00 -0.221907 -0.510959 Vib (Bot) 7 0.417200D+00 -0.379655 -0.874189 Vib (Bot) 8 0.348051D+00 -0.458357 -1.055407 Vib (Bot) 9 0.331993D+00 -0.478871 -1.102641 Vib (Bot) 10 0.305560D+00 -0.514903 -1.185609 Vib (Bot) 11 0.242376D+00 -0.615511 -1.417267 Vib (V=0) 0.803590D+02 1.905034 4.386504 Vib (V=0) 1 0.337641D+01 0.528456 1.216814 Vib (V=0) 2 0.283826D+01 0.453053 1.043193 Vib (V=0) 3 0.176567D+01 0.246909 0.568530 Vib (V=0) 4 0.138927D+01 0.142787 0.328778 Vib (V=0) 5 0.129347D+01 0.111755 0.257325 Vib (V=0) 6 0.128096D+01 0.107537 0.247613 Vib (V=0) 7 0.115120D+01 0.061149 0.140801 Vib (V=0) 8 0.110921D+01 0.045015 0.103650 Vib (V=0) 9 0.110018D+01 0.041465 0.095476 Vib (V=0) 10 0.108598D+01 0.035820 0.082478 Vib (V=0) 11 0.105565D+01 0.023520 0.054156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765831D+08 7.884133 18.153887 Rotational 0.859777D+06 5.934386 13.664428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049074 0.000000594 0.000002302 2 6 0.000038041 0.000022303 0.000000373 3 6 -0.000019476 -0.000010146 -0.000000156 4 6 -0.000004268 -0.000028562 -0.000000006 5 6 -0.000022101 0.000003984 -0.000000148 6 6 -0.000021839 0.000021679 0.000000252 7 1 -0.000006170 -0.000004760 -0.000000013 8 1 -0.000005803 -0.000009880 -0.000000003 9 17 0.000000649 0.000011023 0.000000027 10 1 0.000000512 -0.000006217 -0.000000044 11 1 0.000008531 0.000000815 0.000000058 12 6 -0.000098733 0.000053284 -0.000008539 13 8 0.000050317 -0.000008286 0.000003443 14 8 0.000018938 -0.000069892 0.000002407 15 1 0.000012329 0.000024062 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098733 RMS 0.000025301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000049( 1) 0.000001( 16) 0.000002( 31) 2 C 0.000038( 2) 0.000022( 17) 0.000000( 32) 3 C -0.000019( 3) -0.000010( 18) 0.000000( 33) 4 C -0.000004( 4) -0.000029( 19) 0.000000( 34) 5 C -0.000022( 5) 0.000004( 20) 0.000000( 35) 6 C -0.000022( 6) 0.000022( 21) 0.000000( 36) 7 H -0.000006( 7) -0.000005( 22) 0.000000( 37) 8 H -0.000006( 8) -0.000010( 23) 0.000000( 38) 9 Cl 0.000001( 9) 0.000011( 24) 0.000000( 39) 10 H 0.000001( 10) -0.000006( 25) 0.000000( 40) 11 H 0.000009( 11) 0.000001( 26) 0.000000( 41) 12 C -0.000099( 12) 0.000053( 27) -0.000009( 42) 13 O 0.000050( 13) -0.000008( 28) 0.000003( 43) 14 O 0.000019( 14) -0.000070( 29) 0.000002( 44) 15 H 0.000012( 15) 0.000024( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000098733 RMS 0.000025301 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 --- 0.00171 0.00359 0.00936 0.01450 0.01560 Eigenvalues --- 0.02371 0.03170 0.03244 0.04172 0.05006 Eigenvalues --- 0.05502 0.05881 0.07253 0.07407 0.07953 Eigenvalues --- 0.09410 0.09955 0.14286 0.16973 0.17482 Eigenvalues --- 0.18985 0.24474 0.25326 0.30567 0.30930 Eigenvalues --- 0.41703 0.43993 0.52546 0.69386 0.70582 Eigenvalues --- 0.82325 0.84217 0.95679 1.04918 1.05598 Eigenvalues --- 1.14571 1.25222 1.29465 1.65976 Angle between quadratic step and forces= 64.96 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000010 0.000001 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02693 0.00005 0.00000 0.00019 0.00020 -1.02673 Y1 -1.79094 0.00000 0.00000 0.00003 0.00003 -1.79090 Z1 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 X2 1.62087 0.00004 0.00000 0.00018 0.00018 1.62105 Y2 -1.73618 0.00002 0.00000 -0.00002 -0.00001 -1.73618 Z2 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 X3 2.90118 -0.00002 0.00000 0.00002 0.00002 2.90120 Y3 0.56305 -0.00001 0.00000 -0.00001 0.00001 0.56305 Z3 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 X4 1.51238 0.00000 0.00000 -0.00006 -0.00007 1.51232 Y4 2.80531 -0.00003 0.00000 -0.00008 -0.00006 2.80525 Z4 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 X5 -1.12631 -0.00002 0.00000 -0.00007 -0.00008 -1.12640 Y5 2.78945 0.00000 0.00000 -0.00001 0.00000 2.78945 Z5 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00036 X6 -2.38500 -0.00002 0.00000 0.00003 0.00002 -2.38498 Y6 0.48195 0.00002 0.00000 -0.00001 -0.00001 0.48194 Z6 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 X7 2.67594 -0.00001 0.00000 0.00006 0.00007 2.67601 Y7 -3.49246 0.00000 0.00000 -0.00010 -0.00008 -3.49253 Z7 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 X8 4.94989 -0.00001 0.00000 0.00001 0.00001 4.94990 Y8 0.62389 -0.00001 0.00000 -0.00005 -0.00003 0.62386 Z8 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 X9 3.11759 0.00000 0.00000 -0.00010 -0.00012 3.11747 Y9 5.70719 0.00001 0.00000 0.00002 0.00004 5.70723 Z9 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 X10 -2.16540 0.00000 0.00000 -0.00007 -0.00009 -2.16549 Y10 4.55611 -0.00001 0.00000 -0.00003 -0.00002 4.55609 Z10 -0.00059 0.00000 0.00000 -0.00002 -0.00001 -0.00060 X11 -4.43386 0.00001 0.00000 0.00006 0.00006 -4.43380 Y11 0.40682 0.00000 0.00000 -0.00014 -0.00014 0.40668 Z11 -0.00024 0.00000 0.00000 -0.00003 -0.00002 -0.00026 X12 -2.48043 -0.00010 0.00000 -0.00003 -0.00002 -2.48045 Y12 -4.19315 0.00005 0.00000 0.00013 0.00013 -4.19301 Z12 0.00037 -0.00001 0.00000 -0.00003 -0.00003 0.00034 X13 -4.77120 0.00005 0.00000 0.00004 0.00006 -4.77115 Y13 -4.34127 -0.00001 0.00000 0.00014 0.00013 -4.34114 Z13 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 X14 -0.97826 0.00002 0.00000 -0.00005 -0.00003 -0.97829 Y14 -6.27339 -0.00007 0.00000 -0.00011 -0.00010 -6.27349 Z14 0.00066 0.00000 0.00000 -0.00002 -0.00002 0.00064 X15 -2.12442 0.00001 0.00000 -0.00024 -0.00021 -2.12463 Y15 -7.71622 0.00002 0.00000 0.00011 0.00011 -7.71611 Z15 0.00070 0.00000 0.00000 0.00004 0.00004 0.00074 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.880909D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H5Cl1O2|PCUSER|18-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Chlorobenzoic acid||0,1|C,-0 .5434281826,-0.9477229336,0.0000885404|C,0.8577262759,-0.9187442878,0. 0001470105|C,1.5352364779,0.2979516169,0.0000405677|C,0.8003190756,1.4 845068237,-0.0001226072|C,-0.5960193872,1.4761109134,-0.0001833114|C,- 1.2620881796,0.255035319,-0.0000786515|H,1.4160461426,-1.848128579,0.0 00276605|H,2.6193683147,0.3301479002,0.0000836185|Cl,1.649757266,3.020 1148769,-0.0002546389|H,-1.1458814144,2.4109897396,-0.0003107249|H,-2. 3462970257,0.215281718,-0.0001244763|C,-1.3125880957,-2.2189176301,0.0 001952706|O,-2.5248119831,-2.2973020295,0.0000913197|O,-0.5176708102,- 3.3197374562,0.0003474423|H,-1.1241950989,-4.0832467297,0.0003728295|| Version=x86-Win32-G03RevB.04|State=1-A|HF=-880.417771|RMSD=6.684e-009| RMSF=2.530e-005|Dipole=0.3743717,-0.4048246,0.0000806|DipoleDeriv=-0.2 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 1 hours 23 minutes 58.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 05:33:44 2010.