Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2800. 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; --------------- m-Chloroaniline --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74052 -0.5199 -0.00022 C 0.64951 -0.54029 -0.00003 C -1.41586 0.71546 -0.00006 Cl 1.466 -2.10388 -0.00023 C 1.41398 0.62481 0.00033 C -0.65623 1.90177 0.00029 H 2.49662 0.57743 0.00048 C 0.73331 1.84458 0.00049 H -1.16422 2.86313 0.00041 H 1.30226 2.77058 0.00077 H -1.29861 -1.45116 -0.00048 N -2.79148 0.75715 -0.0003 H -3.33886 -0.08705 -0.0003 H -3.28389 1.63449 0.00019 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 -0.740520 -0.519902 -0.000215 2 6 0 0.649509 -0.540292 -0.000025 3 6 0 -1.415861 0.715458 -0.000061 4 17 0 1.466000 -2.103884 -0.000225 5 6 0 1.413975 0.624807 0.000333 6 6 0 -0.656229 1.901774 0.000294 7 1 0 2.496624 0.577432 0.000481 8 6 0 0.733306 1.844577 0.000489 9 1 0 -1.164220 2.863127 0.000408 10 1 0 1.302262 2.770575 0.000766 11 1 0 -1.298610 -1.451155 -0.000484 12 7 0 -2.791485 0.757154 -0.000302 13 1 0 -3.338861 -0.087049 -0.000302 14 1 0 -3.283887 1.634492 0.000191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390179 0.000000 3 C 1.407906 2.417160 0.000000 4 Cl 2.716199 1.763938 4.031602 0.000000 5 C 2.439715 1.393508 2.831288 2.729188 0.000000 6 C 2.423142 2.769231 1.408683 4.533118 2.432363 7 H 3.418076 2.158967 3.914919 2.872567 1.083685 8 C 2.786202 2.386341 2.427721 4.015867 1.396835 9 H 3.409458 3.856537 2.162361 5.620432 3.414259 10 H 3.873009 3.374601 3.407594 4.877209 2.148674 11 H 1.085678 2.150544 2.169784 2.840621 3.415807 12 N 2.416056 3.677473 1.376255 5.129495 4.207542 13 H 2.634148 4.014041 2.083734 5.210981 4.805850 14 H 3.333185 4.494584 2.081860 6.044575 4.805140 6 7 8 9 10 6 C 0.000000 7 H 3.419702 0.000000 8 C 1.390712 2.171393 0.000000 9 H 1.087315 4.315806 2.153613 0.000000 10 H 2.142545 2.497274 1.086823 2.468218 0.000000 11 H 3.413911 4.303367 3.871761 4.316375 4.958583 12 N 2.422700 5.291162 3.688718 2.661412 4.562086 13 H 3.339451 5.873195 4.507075 3.665051 5.450325 14 H 2.641217 5.876366 4.022682 2.450006 4.724769 11 12 13 14 11 H 0.000000 12 N 2.665577 0.000000 13 H 2.454264 1.006130 0.000000 14 H 3.669134 1.006073 1.722418 0.000000 Stoichiometry C6H6ClN Framework group C1[X(C6H6ClN)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183430 -0.886014 -0.000215 2 6 0 0.843299 0.051229 -0.000025 3 6 0 -1.521636 -0.448517 -0.000061 4 17 0 2.509168 -0.528735 -0.000225 5 6 0 0.602248 1.423730 0.000333 6 6 0 -1.780741 0.936132 0.000294 7 1 0 1.423506 2.130772 0.000481 8 6 0 -0.729161 1.846219 0.000489 9 1 0 -2.809336 1.288616 0.000408 10 1 0 -0.948887 2.910599 0.000766 11 1 0 0.047812 -1.946780 -0.000484 12 7 0 -2.552462 -1.360370 -0.000302 13 1 0 -2.373040 -2.350373 -0.000302 14 1 0 -3.512154 -1.058420 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4053069 1.1885274 0.8810289 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.346632934138 -1.674324581622 -0.000406810405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.346632934138 -1.674324581622 -0.000406810405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.346632934138 -1.674324581622 -0.000406810405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.346632934138 -1.674324581622 -0.000406810405 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.593604598334 0.096808571986 -0.000047416601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.593604598334 0.096808571986 -0.000047416601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.593604598334 0.096808571986 -0.000047416601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.593604598334 0.096808571986 -0.000047416601 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.875475391387 -0.847573488537 -0.000115592628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.875475391387 -0.847573488537 -0.000115592628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.875475391387 -0.847573488537 -0.000115592628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.875475391387 -0.847573488537 -0.000115592628 0.8000000000D+00 0.1000000000D+01 Atom Cl4 Shell 13 S 6 bf 46 - 46 4.741640874217 -0.999164711368 -0.000425645097 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 Cl4 Shell 14 SP 6 bf 47 - 50 4.741640874217 -0.999164711368 -0.000425645097 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 Cl4 Shell 15 SP 3 bf 51 - 54 4.741640874217 -0.999164711368 -0.000425645097 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 Cl4 Shell 16 SP 1 bf 55 - 58 4.741640874217 -0.999164711368 -0.000425645097 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 17 D 1 bf 59 - 64 4.741640874217 -0.999164711368 -0.000425645097 0.7500000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 1.138083981803 2.690459988378 0.000628682605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 1.138083981803 2.690459988378 0.000628682605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 1.138083981803 2.690459988378 0.000628682605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 1.138083981803 2.690459988378 0.000628682605 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 -3.365112845080 1.769033021885 0.000555955587 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 -3.365112845080 1.769033021885 0.000555955587 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 -3.365112845080 1.769033021885 0.000555955587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 -3.365112845080 1.769033021885 0.000555955587 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 26 S 3 bf 95 - 95 2.690036061986 4.026576004206 0.000908753095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 27 S 1 bf 96 - 96 2.690036061986 4.026576004206 0.000908753095 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 28 S 6 bf 97 - 97 -1.377915268396 3.488848680983 0.000923678473 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 C8 Shell 29 SP 3 bf 98 - 101 -1.377915268396 3.488848680983 0.000923678473 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 C8 Shell 30 SP 1 bf 102 - 105 -1.377915268396 3.488848680983 0.000923678473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 31 D 1 bf 106 - 111 -1.377915268396 3.488848680983 0.000923678473 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 -5.308876575151 2.435131792782 0.000771182733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 -5.308876575151 2.435131792782 0.000771182733 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 -1.793137061109 5.500235041639 0.001447810646 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 -1.793137061109 5.500235041639 0.001447810646 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 0.090351996034 -3.678881250357 -0.000913980736 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 0.090351996034 -3.678881250357 -0.000913980736 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 38 S 6 bf 118 - 118 -4.823454064899 -2.570727074596 -0.000571303128 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 39 SP 3 bf 119 - 122 -4.823454064899 -2.570727074596 -0.000571303128 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 40 SP 1 bf 123 - 126 -4.823454064899 -2.570727074596 -0.000571303128 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 41 D 1 bf 127 - 132 -4.823454064899 -2.570727074596 -0.000571303128 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 -4.484395184841 -4.441561643853 -0.000569794522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 43 S 1 bf 134 - 134 -4.484395184841 -4.441561643853 -0.000569794522 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 44 S 3 bf 135 - 135 -6.637008491126 -2.000123487422 0.000360135154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 45 S 1 bf 136 - 136 -6.637008491126 -2.000123487422 0.000360135154 0.1612777588D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -747.197122130 A.U. after 14 cycles Convg = 0.7837D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 33 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 249 with in-core refinement. Isotropic polarizability for W= 0.000000 75.65 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53795 -14.35055 -10.24410 -10.23967 -10.19363 Alpha occ. eigenvalues -- -10.18920 -10.18526 -10.18329 -9.45429 -7.21816 Alpha occ. eigenvalues -- -7.20860 -7.20830 -0.92709 -0.87245 -0.81568 Alpha occ. eigenvalues -- -0.73918 -0.72103 -0.61492 -0.60241 -0.52923 Alpha occ. eigenvalues -- -0.52026 -0.48653 -0.44291 -0.43583 -0.42192 Alpha occ. eigenvalues -- -0.39492 -0.37039 -0.35328 -0.34650 -0.30311 Alpha occ. eigenvalues -- -0.29782 -0.24050 -0.20193 Alpha virt. eigenvalues -- -0.00140 0.01687 0.03766 0.07136 0.10872 Alpha virt. eigenvalues -- 0.13441 0.15822 0.16320 0.17495 0.19075 Alpha virt. eigenvalues -- 0.25525 0.27822 0.30521 0.33042 0.34569 Alpha virt. eigenvalues -- 0.40909 0.42135 0.43462 0.45397 0.49750 Alpha virt. eigenvalues -- 0.52173 0.52919 0.54561 0.58155 0.58757 Alpha virt. eigenvalues -- 0.59534 0.61053 0.61063 0.61382 0.62694 Alpha virt. eigenvalues -- 0.65938 0.66658 0.67439 0.74110 0.76704 Alpha virt. eigenvalues -- 0.76727 0.82696 0.84016 0.84970 0.85989 Alpha virt. eigenvalues -- 0.87660 0.88430 0.89009 0.90657 0.93117 Alpha virt. eigenvalues -- 0.94823 0.97064 0.99549 1.02146 1.06351 Alpha virt. eigenvalues -- 1.11145 1.11471 1.16799 1.21092 1.24366 Alpha virt. eigenvalues -- 1.32188 1.33385 1.34278 1.42891 1.45313 Alpha virt. eigenvalues -- 1.47635 1.48083 1.52790 1.56620 1.59329 Alpha virt. eigenvalues -- 1.65741 1.76027 1.78290 1.84550 1.88490 Alpha virt. eigenvalues -- 1.94385 1.95278 1.97367 2.03327 2.05693 Alpha virt. eigenvalues -- 2.10012 2.14009 2.16564 2.23923 2.24522 Alpha virt. eigenvalues -- 2.29301 2.30879 2.38710 2.45670 2.49354 Alpha virt. eigenvalues -- 2.56766 2.60855 2.64760 2.69181 2.74424 Alpha virt. eigenvalues -- 2.75381 2.86183 2.88900 3.11716 3.38156 Alpha virt. eigenvalues -- 3.82491 4.06435 4.10227 4.12522 4.26315 Alpha virt. eigenvalues -- 4.34746 4.37677 4.69016 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.53795 -14.35055 -10.24410 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-0.00197 -0.00009 0.00011 131 132 133 134 135 131 4XZ 0.00023 132 4YZ 0.00000 0.00018 133 13 H 1S 0.00000 0.00000 0.20387 134 2S 0.00000 0.00000 0.06275 0.05687 135 14 H 1S 0.00000 0.00000 -0.00107 -0.00742 0.20395 136 2S 0.00000 0.00000 -0.00743 -0.01268 0.06289 136 136 2S 0.05697 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.70177 3 2PX 0.73759 4 2PY 0.74176 5 2PZ 0.62874 6 3S 0.49466 7 3PX 0.19532 8 3PY 0.21856 9 3PZ 0.46592 10 4XX 0.00194 11 4YY 0.01357 12 4ZZ -0.02461 13 4XY 0.01051 14 4XZ 0.00549 15 4YZ 0.00235 16 2 C 1S 1.99193 17 2S 0.72090 18 2PX 0.61148 19 2PY 0.78072 20 2PZ 0.61246 21 3S 0.51402 22 3PX 0.20863 23 3PY 0.18792 24 3PZ 0.42056 25 4XX 0.01043 26 4YY 0.00399 27 4ZZ -0.02487 28 4XY 0.01570 29 4XZ 0.00703 30 4YZ 0.00857 31 3 C 1S 1.99191 32 2S 0.72253 33 2PX 0.73543 34 2PY 0.75334 35 2PZ 0.56584 36 3S 0.37311 37 3PX 0.05053 38 3PY 0.04967 39 3PZ 0.35186 40 4XX 0.00387 41 4YY 0.00320 42 4ZZ -0.02639 43 4XY 0.01907 44 4XZ 0.01238 45 4YZ 0.01097 46 4 Cl 1S 1.99865 47 2S 1.98791 48 2PX 1.98864 49 2PY 1.99189 50 2PZ 1.99243 51 3S 1.46371 52 3PX 1.01030 53 3PY 1.29211 54 3PZ 1.30914 55 4S 0.52033 56 4PX 0.27265 57 4PY 0.59072 58 4PZ 0.63689 59 5XX 0.01078 60 5YY -0.01862 61 5ZZ -0.02151 62 5XY 0.00762 63 5XZ 0.00579 64 5YZ 0.00076 65 5 C 1S 1.99184 66 2S 0.70473 67 2PX 0.75499 68 2PY 0.73527 69 2PZ 0.60885 70 3S 0.50194 71 3PX 0.19331 72 3PY 0.19255 73 3PZ 0.45070 74 4XX 0.00797 75 4YY 0.00528 76 4ZZ -0.02447 77 4XY 0.01266 78 4XZ 0.00369 79 4YZ 0.00435 80 6 C 1S 1.99181 81 2S 0.70155 82 2PX 0.74451 83 2PY 0.73859 84 2PZ 0.61761 85 3S 0.49493 86 3PX 0.20932 87 3PY 0.20123 88 3PZ 0.47082 89 4XX 0.01328 90 4YY 0.00278 91 4ZZ -0.02444 92 4XY 0.01020 93 4XZ 0.00240 94 4YZ 0.00504 95 7 H 1S 0.52968 96 2S 0.32646 97 8 C 1S 1.99190 98 2S 0.71230 99 2PX 0.76106 100 2PY 0.75317 101 2PZ 0.55618 102 3S 0.52319 103 3PX 0.16546 104 3PY 0.24192 105 3PZ 0.41807 106 4XX 0.00079 107 4YY 0.01375 108 4ZZ -0.02493 109 4XY 0.01103 110 4XZ 0.00780 111 4YZ 0.00218 112 9 H 1S 0.53303 113 2S 0.34932 114 10 H 1S 0.53329 115 2S 0.33288 116 11 H 1S 0.52991 117 2S 0.33336 118 12 N 1S 1.99144 119 2S 0.75115 120 2PX 0.78540 121 2PY 0.78745 122 2PZ 1.02135 123 3S 0.86592 124 3PX 0.40780 125 3PY 0.41036 126 3PZ 0.79012 127 4XX 0.01911 128 4YY 0.02062 129 4ZZ -0.02666 130 4XY 0.00563 131 4XZ 0.00206 132 4YZ 0.00162 133 13 H 1S 0.50508 134 2S 0.15918 135 14 H 1S 0.50521 136 2S 0.15975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076310 0.530353 0.511828 -0.066247 -0.054275 -0.061072 2 C 0.530353 4.904684 -0.002954 0.231077 0.534806 -0.039109 3 C 0.511828 -0.002954 4.422999 0.003990 -0.034263 0.535542 4 Cl -0.066247 0.231077 0.003990 16.933484 -0.064882 0.000611 5 C -0.054275 0.534806 -0.034263 -0.064882 4.948565 -0.046628 6 C -0.061072 -0.039109 0.535542 0.000611 -0.046628 4.993727 7 H 0.004594 -0.042228 0.000573 -0.000738 0.361777 0.004507 8 C -0.042054 -0.017445 -0.003068 0.004614 0.529950 0.546574 9 H 0.006078 0.000369 -0.044596 0.000011 0.004976 0.348758 10 H 0.001029 0.004626 0.003297 -0.000179 -0.041847 -0.037996 11 H 0.350145 -0.039471 -0.040592 -0.001445 0.004733 0.005554 12 N -0.069443 0.004941 0.298179 -0.000108 0.000757 -0.068738 13 H -0.007160 -0.000090 -0.016243 -0.000009 -0.000008 0.005219 14 H 0.005300 -0.000115 -0.017385 0.000003 -0.000002 -0.007318 7 8 9 10 11 12 1 C 0.004594 -0.042054 0.006078 0.001029 0.350145 -0.069443 2 C -0.042228 -0.017445 0.000369 0.004626 -0.039471 0.004941 3 C 0.000573 -0.003068 -0.044596 0.003297 -0.040592 0.298179 4 Cl -0.000738 0.004614 0.000011 -0.000179 -0.001445 -0.000108 5 C 0.361777 0.529950 0.004976 -0.041847 0.004733 0.000757 6 C 0.004507 0.546574 0.348758 -0.037996 0.005554 -0.068738 7 H 0.572190 -0.038607 -0.000154 -0.005607 -0.000166 0.000003 8 C -0.038607 4.831506 -0.039621 0.357155 0.000202 0.004841 9 H -0.000154 -0.039621 0.615091 -0.005971 -0.000160 -0.008379 10 H -0.005607 0.357155 -0.005971 0.591784 0.000015 -0.000136 11 H -0.000166 0.000202 -0.000160 0.000015 0.587413 -0.008592 12 N 0.000003 0.004841 -0.008379 -0.000136 -0.008592 7.040197 13 H 0.000000 -0.000125 -0.000101 0.000003 0.005719 0.319400 14 H 0.000000 -0.000037 0.006047 -0.000006 -0.000084 0.320441 13 14 1 C -0.007160 0.005300 2 C -0.000090 -0.000115 3 C -0.016243 -0.017385 4 Cl -0.000009 0.000003 5 C -0.000008 -0.000002 6 C 0.005219 -0.007318 7 H 0.000000 0.000000 8 C -0.000125 -0.000037 9 H -0.000101 0.006047 10 H 0.000003 -0.000006 11 H 0.005719 -0.000084 12 N 0.319400 0.320441 13 H 0.386236 -0.028585 14 H -0.028585 0.386700 Mulliken atomic charges: 1 1 C -0.185386 2 C -0.069444 3 C 0.382693 4 Cl -0.040182 5 C -0.143659 6 C -0.179630 7 H 0.143857 8 C -0.133886 9 H 0.117653 10 H 0.133833 11 H 0.136729 12 N -0.833364 13 H 0.335745 14 H 0.335041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048657 2 C -0.069444 3 C 0.382693 4 Cl -0.040182 5 C 0.000198 6 C -0.061977 7 H 0.000000 8 C -0.000053 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.162579 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.276814 2 C 0.565197 3 C 0.639956 4 Cl -0.364198 5 C -0.301242 6 C -0.193417 7 H 0.050162 8 C 0.157590 9 H 0.011988 10 H 0.013981 11 H 0.040174 12 N -0.783304 13 H 0.219389 14 H 0.220536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236639 2 C 0.565197 3 C 0.639956 4 Cl -0.364198 5 C -0.251080 6 C -0.181429 7 H 0.000000 8 C 0.171570 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.343379 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.7145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4596 Y= -0.7095 Z= 0.0010 Tot= 3.5316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5928 YY= -45.2486 ZZ= -57.2476 XY= 4.2575 XZ= -0.0029 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1035 YY= 4.4477 ZZ= -7.5512 XY= 4.2575 XZ= -0.0029 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1416 YYY= -12.0347 ZZZ= -0.0016 XYY= -9.4844 XXY= -9.5044 XXZ= 0.0110 XZZ= 4.7752 YZZ= -2.6291 YYZ= 0.0021 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.6510 YYYY= -391.3291 ZZZZ= -59.2492 XXXY= 36.3456 XXXZ= -0.0171 YYYX= 32.2957 YYYZ= -0.0348 ZZZX= 0.0183 ZZZY= -0.0568 XXYY= -221.6294 XXZZ= -201.6784 YYZZ= -94.5808 XXYZ= -0.0230 YYXZ= 0.0037 ZZXY= -0.3615 N-N= 3.953603551458D+02 E-N=-2.549958726463D+03 KE= 7.429726920247D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.53795 136.90709 2 (A)--O -14.35055 21.95567 3 (A)--O -10.24410 15.88398 4 (A)--O -10.23967 15.88343 5 (A)--O -10.19363 15.88017 6 (A)--O -10.18920 15.87954 7 (A)--O -10.18526 15.88023 8 (A)--O -10.18329 15.88014 9 (A)--O -9.45429 21.54759 10 (A)--O -7.21816 20.52947 11 (A)--O -7.20860 20.55505 12 (A)--O -7.20830 20.55043 13 (A)--O -0.92709 1.81338 14 (A)--O -0.87245 2.13250 15 (A)--O -0.81568 2.08095 16 (A)--O -0.73918 1.69993 17 (A)--O -0.72103 1.91888 18 (A)--O -0.61492 1.49132 19 (A)--O -0.60241 1.62771 20 (A)--O -0.52923 1.32870 21 (A)--O -0.52026 1.43653 22 (A)--O -0.48653 1.43851 23 (A)--O -0.44291 1.50596 24 (A)--O -0.43583 1.51126 25 (A)--O -0.42192 1.55891 26 (A)--O -0.39492 1.09516 27 (A)--O -0.37039 1.49234 28 (A)--O -0.35328 1.58947 29 (A)--O -0.34650 1.65193 30 (A)--O -0.30311 2.35554 31 (A)--O -0.29782 1.51796 32 (A)--O -0.24050 1.46309 33 (A)--O -0.20193 1.44352 34 (A)--V -0.00140 1.42285 35 (A)--V 0.01687 1.53372 36 (A)--V 0.03766 2.10599 37 (A)--V 0.07136 1.13348 38 (A)--V 0.10872 1.02141 39 (A)--V 0.13441 1.23687 40 (A)--V 0.15822 1.08773 41 (A)--V 0.16320 1.73060 42 (A)--V 0.17495 1.20243 43 (A)--V 0.19075 1.24954 44 (A)--V 0.25525 1.88092 45 (A)--V 0.27822 1.64835 46 (A)--V 0.30521 1.49287 47 (A)--V 0.33042 1.78089 48 (A)--V 0.34569 1.94032 49 (A)--V 0.40909 2.31422 50 (A)--V 0.42135 2.10720 51 (A)--V 0.43462 2.50937 52 (A)--V 0.45397 2.61859 53 (A)--V 0.49750 1.80745 54 (A)--V 0.52173 2.26712 55 (A)--V 0.52919 2.04956 56 (A)--V 0.54561 1.71690 57 (A)--V 0.58155 2.57348 58 (A)--V 0.58757 2.49917 59 (A)--V 0.59534 2.12660 60 (A)--V 0.61053 2.11894 61 (A)--V 0.61063 2.27613 62 (A)--V 0.61382 2.11719 63 (A)--V 0.62694 2.28472 64 (A)--V 0.65938 2.25596 65 (A)--V 0.66658 2.28485 66 (A)--V 0.67439 2.41903 67 (A)--V 0.74110 2.55487 68 (A)--V 0.76704 2.32719 69 (A)--V 0.76727 2.49850 70 (A)--V 0.82696 2.73873 71 (A)--V 0.84016 2.61894 72 (A)--V 0.84970 2.64157 73 (A)--V 0.85989 2.74637 74 (A)--V 0.87660 2.99203 75 (A)--V 0.88430 2.61943 76 (A)--V 0.89009 2.96070 77 (A)--V 0.90657 2.59935 78 (A)--V 0.93117 2.48125 79 (A)--V 0.94823 2.84490 80 (A)--V 0.97064 2.58574 81 (A)--V 0.99549 2.56711 82 (A)--V 1.02146 2.35991 83 (A)--V 1.06351 2.39340 84 (A)--V 1.11145 2.99455 85 (A)--V 1.11471 2.32480 86 (A)--V 1.16799 2.48331 87 (A)--V 1.21092 2.53367 88 (A)--V 1.24366 2.39230 89 (A)--V 1.32188 2.54641 90 (A)--V 1.33385 2.51330 91 (A)--V 1.34278 2.68421 92 (A)--V 1.42891 2.66740 93 (A)--V 1.45313 2.63131 94 (A)--V 1.47635 2.65066 95 (A)--V 1.48083 2.66577 96 (A)--V 1.52790 2.74477 97 (A)--V 1.56620 2.79352 98 (A)--V 1.59329 2.81185 99 (A)--V 1.65741 2.82789 100 (A)--V 1.76027 3.00130 101 (A)--V 1.78290 3.20114 102 (A)--V 1.84550 3.21179 103 (A)--V 1.88490 3.24175 104 (A)--V 1.94385 3.56723 105 (A)--V 1.95278 3.13306 106 (A)--V 1.97367 3.49598 107 (A)--V 2.03327 3.61740 108 (A)--V 2.05693 3.66103 109 (A)--V 2.10012 3.48715 110 (A)--V 2.14009 3.34281 111 (A)--V 2.16564 3.54079 112 (A)--V 2.23923 3.45435 113 (A)--V 2.24522 3.63635 114 (A)--V 2.29301 3.55717 115 (A)--V 2.30879 3.57230 116 (A)--V 2.38710 3.96276 117 (A)--V 2.45670 3.72739 118 (A)--V 2.49354 3.99203 119 (A)--V 2.56766 4.10432 120 (A)--V 2.60855 4.25384 121 (A)--V 2.64760 3.93245 122 (A)--V 2.69181 4.49232 123 (A)--V 2.74424 4.55364 124 (A)--V 2.75381 4.46112 125 (A)--V 2.86183 4.65753 126 (A)--V 2.88900 4.60946 127 (A)--V 3.11716 4.98420 128 (A)--V 3.38156 5.34209 129 (A)--V 3.82491 10.13623 130 (A)--V 4.06435 10.56001 131 (A)--V 4.10227 10.28241 132 (A)--V 4.12522 10.20199 133 (A)--V 4.26315 12.43988 134 (A)--V 4.34746 10.65626 135 (A)--V 4.37677 11.43702 136 (A)--V 4.69016 10.50435 Total kinetic energy from orbitals= 7.429726920247D+02 Exact polarizability: 110.266 1.546 88.301 -0.003 0.015 28.372 Approx polarizability: 171.882 5.009 146.964 -0.003 0.027 42.600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054724 -0.000235145 -0.000000406 2 6 -0.000149344 0.000257715 0.000000502 3 6 0.000116301 0.000072136 0.000003321 4 17 0.000057942 -0.000069475 -0.000000054 5 6 0.000144901 -0.000075549 -0.000000280 6 6 -0.000067220 0.000010320 0.000000483 7 1 -0.000034883 0.000016970 0.000000004 8 6 -0.000003766 -0.000014498 -0.000000341 9 1 0.000024560 -0.000019435 0.000000139 10 1 -0.000013781 0.000033144 0.000000020 11 1 0.000020669 0.000051212 -0.000000115 12 7 -0.000014969 0.000004710 -0.000010853 13 1 -0.000017376 -0.000009947 0.000004377 14 1 -0.000008309 -0.000022157 0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257715 RMS 0.000071325 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000055( 1) -0.000235( 15) 0.000000( 29) 2 C -0.000149( 2) 0.000258( 16) 0.000001( 30) 3 C 0.000116( 3) 0.000072( 17) 0.000003( 31) 4 Cl 0.000058( 4) -0.000069( 18) 0.000000( 32) 5 C 0.000145( 5) -0.000076( 19) 0.000000( 33) 6 C -0.000067( 6) 0.000010( 20) 0.000000( 34) 7 H -0.000035( 7) 0.000017( 21) 0.000000( 35) 8 C -0.000004( 8) -0.000014( 22) 0.000000( 36) 9 H 0.000025( 9) -0.000019( 23) 0.000000( 37) 10 H -0.000014( 10) 0.000033( 24) 0.000000( 38) 11 H 0.000021( 11) 0.000051( 25) 0.000000( 39) 12 N -0.000015( 12) 0.000005( 26) -0.000011( 40) 13 H -0.000017( 13) -0.000010( 27) 0.000004( 41) 14 H -0.000008( 14) -0.000022( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000257715 RMS 0.000071325 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.199891052 A.U. after 10 cycles Convg = 0.9399D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54206 -14.34564 -10.24449 -10.23730 -10.19195 Alpha occ. eigenvalues -- -10.18826 -10.18309 -10.18246 -9.45845 -7.22224 Alpha occ. eigenvalues -- -7.21280 -7.21253 -0.92296 -0.87390 -0.81562 Alpha occ. eigenvalues -- -0.73788 -0.71995 -0.61314 -0.60039 -0.52603 Alpha occ. eigenvalues -- -0.51777 -0.48504 -0.44105 -0.43537 -0.42146 Alpha occ. eigenvalues -- -0.39380 -0.36974 -0.35211 -0.34698 -0.30737 Alpha occ. eigenvalues -- -0.29714 -0.24036 -0.19931 Alpha virt. eigenvalues -- -0.00023 0.01833 0.03480 0.07856 0.11354 Alpha virt. eigenvalues -- 0.13786 0.15926 0.16466 0.17626 0.19354 Alpha virt. eigenvalues -- 0.25621 0.27881 0.30594 0.33159 0.34819 Alpha virt. eigenvalues -- 0.40416 0.41964 0.43177 0.44894 0.49736 Alpha virt. eigenvalues -- 0.52336 0.53060 0.54751 0.58235 0.58998 Alpha virt. eigenvalues -- 0.59679 0.61120 0.61234 0.61466 0.62868 Alpha virt. eigenvalues -- 0.66023 0.66778 0.67962 0.74417 0.76577 Alpha virt. eigenvalues -- 0.77023 0.82698 0.84312 0.84939 0.86061 Alpha virt. eigenvalues -- 0.87989 0.88104 0.89543 0.90782 0.92829 Alpha virt. eigenvalues -- 0.94710 0.97134 0.99764 1.02383 1.06430 Alpha virt. eigenvalues -- 1.10926 1.11667 1.17002 1.21143 1.24501 Alpha virt. eigenvalues -- 1.32307 1.33697 1.34225 1.43029 1.45455 Alpha virt. eigenvalues -- 1.47800 1.48199 1.53009 1.56607 1.59686 Alpha virt. eigenvalues -- 1.66208 1.76194 1.78451 1.84741 1.88702 Alpha virt. eigenvalues -- 1.94445 1.95559 1.97496 2.03463 2.05824 Alpha virt. eigenvalues -- 2.10221 2.14127 2.16705 2.24015 2.24908 Alpha virt. eigenvalues -- 2.29445 2.31000 2.39063 2.45961 2.49647 Alpha virt. eigenvalues -- 2.56880 2.61049 2.64891 2.69334 2.74541 Alpha virt. eigenvalues -- 2.75488 2.86326 2.89129 3.11952 3.38293 Alpha virt. eigenvalues -- 3.83023 4.06416 4.10428 4.12645 4.26163 Alpha virt. eigenvalues -- 4.34818 4.37649 4.69156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072896 0.531576 0.513001 -0.066215 -0.052988 -0.061085 2 C 0.531576 4.909252 -0.003075 0.225726 0.536084 -0.039255 3 C 0.513001 -0.003075 4.416734 0.003952 -0.034289 0.534140 4 Cl -0.066215 0.225726 0.003952 16.955466 -0.065142 0.000593 5 C -0.052988 0.536084 -0.034289 -0.065142 4.948992 -0.046819 6 C -0.061085 -0.039255 0.534140 0.000593 -0.046819 4.989707 7 H 0.004631 -0.044020 0.000569 -0.000799 0.361167 0.004583 8 C -0.042171 -0.017324 -0.003174 0.004666 0.529816 0.547540 9 H 0.005954 0.000400 -0.043167 0.000011 0.004867 0.350458 10 H 0.001040 0.004623 0.003234 -0.000182 -0.042543 -0.036711 11 H 0.349929 -0.040940 -0.039562 -0.001581 0.004709 0.005624 12 N -0.069595 0.004962 0.302965 -0.000110 0.000773 -0.068305 13 H -0.007155 -0.000082 -0.016900 -0.000009 -0.000008 0.005163 14 H 0.005199 -0.000112 -0.017292 0.000003 -0.000003 -0.007086 7 8 9 10 11 12 1 C 0.004631 -0.042171 0.005954 0.001040 0.349929 -0.069595 2 C -0.044020 -0.017324 0.000400 0.004623 -0.040940 0.004962 3 C 0.000569 -0.003174 -0.043167 0.003234 -0.039562 0.302965 4 Cl -0.000799 0.004666 0.000011 -0.000182 -0.001581 -0.000110 5 C 0.361167 0.529816 0.004867 -0.042543 0.004709 0.000773 6 C 0.004583 0.547540 0.350458 -0.036711 0.005624 -0.068305 7 H 0.582724 -0.038824 -0.000154 -0.005685 -0.000168 0.000004 8 C -0.038824 4.829962 -0.038641 0.357483 0.000196 0.004796 9 H -0.000154 -0.038641 0.600227 -0.005803 -0.000158 -0.008074 10 H -0.005685 0.357483 -0.005803 0.588347 0.000015 -0.000135 11 H -0.000168 0.000196 -0.000158 0.000015 0.590157 -0.008589 12 N 0.000004 0.004796 -0.008074 -0.000135 -0.008589 7.031572 13 H 0.000000 -0.000128 -0.000095 0.000003 0.005658 0.319738 14 H 0.000000 -0.000021 0.005777 -0.000006 -0.000085 0.320973 13 14 1 C -0.007155 0.005199 2 C -0.000082 -0.000112 3 C -0.016900 -0.017292 4 Cl -0.000009 0.000003 5 C -0.000008 -0.000003 6 C 0.005163 -0.007086 7 H 0.000000 0.000000 8 C -0.000128 -0.000021 9 H -0.000095 0.005777 10 H 0.000003 -0.000006 11 H 0.005658 -0.000085 12 N 0.319738 0.320973 13 H 0.384540 -0.027784 14 H -0.027784 0.378322 Mulliken atomic charges: 1 1 C -0.185017 2 C -0.067815 3 C 0.382865 4 Cl -0.056379 5 C -0.144617 6 C -0.178546 7 H 0.135974 8 C -0.134178 9 H 0.128398 10 H 0.136321 11 H 0.134796 12 N -0.830975 13 H 0.337058 14 H 0.342115 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050220 2 C -0.067815 3 C 0.382865 4 Cl -0.056379 5 C -0.008642 6 C -0.050148 7 H 0.000000 8 C 0.002143 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.151802 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.278428 2 C 0.565472 3 C 0.644748 4 Cl -0.379139 5 C -0.305411 6 C -0.192889 7 H 0.044461 8 C 0.159854 9 H 0.020454 10 H 0.016147 11 H 0.039087 12 N -0.785004 13 H 0.221775 14 H 0.228871 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239341 2 C 0.565472 3 C 0.644748 4 Cl -0.379139 5 C -0.260950 6 C -0.172434 7 H 0.000000 8 C 0.176001 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.334358 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.5406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9889 Y= -0.7177 Z= 0.0010 Tot= 4.0529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3946 YY= -45.2007 ZZ= -57.2599 XY= 4.3099 XZ= -0.0029 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2238 YY= 4.4177 ZZ= -7.6415 XY= 4.3099 XZ= -0.0029 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.2058 YYY= -12.0998 ZZZ= -0.0016 XYY= -10.5716 XXY= -9.4943 XXZ= 0.0112 XZZ= 4.4520 YZZ= -2.6337 YYZ= 0.0021 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.0600 YYYY= -390.8453 ZZZZ= -59.2862 XXXY= 38.1490 XXXZ= -0.0170 YYYX= 32.0918 YYYZ= -0.0347 ZZZX= 0.0183 ZZZY= -0.0568 XXYY= -220.6380 XXZZ= -201.6426 YYZZ= -94.5652 XXYZ= -0.0228 YYXZ= 0.0036 ZZXY= -0.3237 N-N= 3.953603551458D+02 E-N=-2.549987704966D+03 KE= 7.429715558718D+02 Exact polarizability: 110.131 1.866 88.460 -0.003 0.015 28.375 Approx polarizability: 171.644 5.831 147.474 -0.003 0.027 42.603 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203810 -0.000387333 -0.000000503 2 6 -0.002463915 0.000817283 0.000000751 3 6 -0.001830984 -0.001446063 0.000002811 4 17 0.001592844 -0.000465379 -0.000000204 5 6 0.000983427 -0.000297360 -0.000000372 6 6 0.000089522 0.000854609 0.000000695 7 1 -0.000014245 0.000097407 0.000000014 8 6 -0.000709507 -0.000266377 -0.000000366 9 1 0.000261220 -0.000045003 0.000000105 10 1 -0.000112713 -0.000058557 -0.000000007 11 1 -0.000135863 0.000028347 -0.000000123 12 7 0.001751155 0.001333394 -0.000009613 13 1 -0.000233081 -0.000114959 0.000004079 14 1 -0.000381671 -0.000050008 0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463915 RMS 0.000757177 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.194746982 A.U. after 10 cycles Convg = 0.9313D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53390 -14.35551 -10.24370 -10.24203 -10.19530 Alpha occ. eigenvalues -- -10.19014 -10.18807 -10.18349 -9.45017 -7.21412 Alpha occ. eigenvalues -- -7.20446 -7.20412 -0.93132 -0.87118 -0.81565 Alpha occ. eigenvalues -- -0.74053 -0.72206 -0.61675 -0.60451 -0.53274 Alpha occ. eigenvalues -- -0.52262 -0.48801 -0.44473 -0.43642 -0.42230 Alpha occ. eigenvalues -- -0.39633 -0.37096 -0.35434 -0.34613 -0.29884 Alpha occ. eigenvalues -- -0.29837 -0.24053 -0.20449 Alpha virt. eigenvalues -- -0.00257 0.01542 0.04040 0.06393 0.10348 Alpha virt. eigenvalues -- 0.13075 0.15688 0.16177 0.17355 0.18905 Alpha virt. eigenvalues -- 0.25404 0.27771 0.30434 0.32921 0.34320 Alpha virt. eigenvalues -- 0.41354 0.42294 0.43815 0.45891 0.49770 Alpha virt. eigenvalues -- 0.52007 0.52773 0.54368 0.58049 0.58538 Alpha virt. eigenvalues -- 0.59382 0.60882 0.60984 0.61301 0.62549 Alpha virt. eigenvalues -- 0.65855 0.66539 0.66918 0.73794 0.76406 Alpha virt. eigenvalues -- 0.76873 0.82605 0.83757 0.84990 0.85853 Alpha virt. eigenvalues -- 0.87292 0.88475 0.88868 0.90563 0.93405 Alpha virt. eigenvalues -- 0.94939 0.96961 0.99372 1.01909 1.06270 Alpha virt. eigenvalues -- 1.11184 1.11461 1.16596 1.21045 1.24231 Alpha virt. eigenvalues -- 1.32043 1.33070 1.34352 1.42755 1.45171 Alpha virt. eigenvalues -- 1.47448 1.47987 1.52573 1.56633 1.58974 Alpha virt. eigenvalues -- 1.65273 1.75860 1.78127 1.84355 1.88278 Alpha virt. eigenvalues -- 1.94326 1.94994 1.97238 2.03191 2.05561 Alpha virt. eigenvalues -- 2.09799 2.13889 2.16424 2.23831 2.24137 Alpha virt. eigenvalues -- 2.29156 2.30758 2.38356 2.45379 2.49056 Alpha virt. eigenvalues -- 2.56650 2.60662 2.64629 2.69027 2.74305 Alpha virt. eigenvalues -- 2.75274 2.86038 2.88672 3.11481 3.38019 Alpha virt. eigenvalues -- 3.81956 4.06446 4.10027 4.12399 4.26454 Alpha virt. eigenvalues -- 4.34671 4.37718 4.68878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080249 0.528936 0.510404 -0.066293 -0.055645 -0.061083 2 C 0.528936 4.900779 -0.002810 0.236186 0.533383 -0.038972 3 C 0.510404 -0.002810 4.429734 0.004028 -0.034211 0.536888 4 Cl -0.066293 0.236186 0.004028 16.911704 -0.064640 0.000628 5 C -0.055645 0.533383 -0.034211 -0.064640 4.948548 -0.046452 6 C -0.061083 -0.038972 0.536888 0.000628 -0.046452 4.998020 7 H 0.004558 -0.040496 0.000578 -0.000681 0.362288 0.004432 8 C -0.041906 -0.017545 -0.002970 0.004562 0.529922 0.545554 9 H 0.006206 0.000336 -0.046069 0.000011 0.005088 0.346826 10 H 0.001018 0.004631 0.003362 -0.000175 -0.041142 -0.039297 11 H 0.350341 -0.038012 -0.041606 -0.001310 0.004757 0.005483 12 N -0.069283 0.004922 0.293255 -0.000106 0.000741 -0.069159 13 H -0.007162 -0.000099 -0.015582 -0.000009 -0.000008 0.005277 14 H 0.005403 -0.000117 -0.017462 0.000003 0.000000 -0.007562 7 8 9 10 11 12 1 C 0.004558 -0.041906 0.006206 0.001018 0.350341 -0.069283 2 C -0.040496 -0.017545 0.000336 0.004631 -0.038012 0.004922 3 C 0.000578 -0.002970 -0.046069 0.003362 -0.041606 0.293255 4 Cl -0.000681 0.004562 0.000011 -0.000175 -0.001310 -0.000106 5 C 0.362288 0.529922 0.005088 -0.041142 0.004757 0.000741 6 C 0.004432 0.545554 0.346826 -0.039297 0.005483 -0.069159 7 H 0.561897 -0.038382 -0.000155 -0.005532 -0.000164 0.000003 8 C -0.038382 4.833273 -0.040626 0.356813 0.000210 0.004886 9 H -0.000155 -0.040626 0.630414 -0.006145 -0.000162 -0.008701 10 H -0.005532 0.356813 -0.006145 0.595256 0.000015 -0.000137 11 H -0.000164 0.000210 -0.000162 0.000015 0.584690 -0.008595 12 N 0.000003 0.004886 -0.008701 -0.000137 -0.008595 7.048978 13 H 0.000000 -0.000122 -0.000108 0.000003 0.005782 0.319046 14 H 0.000000 -0.000055 0.006332 -0.000007 -0.000083 0.319752 13 14 1 C -0.007162 0.005403 2 C -0.000099 -0.000117 3 C -0.015582 -0.017462 4 Cl -0.000009 0.000003 5 C -0.000008 0.000000 6 C 0.005277 -0.007562 7 H 0.000000 0.000000 8 C -0.000122 -0.000055 9 H -0.000108 0.006332 10 H 0.000003 -0.000007 11 H 0.005782 -0.000083 12 N 0.319046 0.319752 13 H 0.387934 -0.029402 14 H -0.029402 0.395310 Mulliken atomic charges: 1 1 C -0.185744 2 C -0.071122 3 C 0.382462 4 Cl -0.023908 5 C -0.142629 6 C -0.180583 7 H 0.151655 8 C -0.133612 9 H 0.106754 10 H 0.131337 11 H 0.138655 12 N -0.835603 13 H 0.334450 14 H 0.327889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.047089 2 C -0.071122 3 C 0.382462 4 Cl -0.023908 5 C 0.009025 6 C -0.073829 7 H 0.000000 8 C -0.002275 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.173264 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.275312 2 C 0.565200 3 C 0.635035 4 Cl -0.349357 5 C -0.297150 6 C -0.194026 7 H 0.055827 8 C 0.155406 9 H 0.003435 10 H 0.011833 11 H 0.041244 12 N -0.781255 13 H 0.217032 14 H 0.212089 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.234068 2 C 0.565200 3 C 0.635035 4 Cl -0.349357 5 C -0.241323 6 C -0.190591 7 H 0.000000 8 C 0.167238 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.352134 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.8916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9296 Y= -0.7029 Z= 0.0010 Tot= 3.0127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7935 YY= -45.2979 ZZ= -57.2358 XY= 4.2070 XZ= -0.0029 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9822 YY= 4.4778 ZZ= -7.4600 XY= 4.2070 XZ= -0.0029 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.0635 YYY= -11.9772 ZZZ= -0.0017 XYY= -8.3987 XXY= -9.5234 XXZ= 0.0108 XZZ= 5.0993 YZZ= -2.6260 YYZ= 0.0021 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.3433 YYYY= -391.8270 ZZZZ= -59.2133 XXXY= 34.5617 XXXZ= -0.0172 YYYX= 32.5062 YYYZ= -0.0349 ZZZX= 0.0183 ZZZY= -0.0568 XXYY= -222.6311 XXZZ= -201.7155 YYZZ= -94.5984 XXYZ= -0.0231 YYXZ= 0.0039 ZZXY= -0.3982 N-N= 3.953603551458D+02 E-N=-2.549929025897D+03 KE= 7.429737499609D+02 Exact polarizability: 110.430 1.223 88.148 -0.003 0.015 28.369 Approx polarizability: 172.200 4.189 146.485 -0.003 0.027 42.598 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959803 -0.000047640 -0.000000313 2 6 0.001906708 -0.000658763 0.000000248 3 6 0.001885983 0.001691567 0.000003832 4 17 -0.001369044 0.000441490 0.000000096 5 6 -0.000659436 0.000402939 -0.000000183 6 6 -0.000204263 -0.000917662 0.000000273 7 1 -0.000042471 -0.000110601 -0.000000003 8 6 0.000715813 0.000241168 -0.000000317 9 1 -0.000233240 0.000058741 0.000000177 10 1 0.000044518 0.000090770 0.000000048 11 1 0.000097696 0.000071242 -0.000000107 12 7 -0.001761740 -0.001346022 -0.000012115 13 1 0.000218238 0.000069437 0.000004675 14 1 0.000361041 0.000013334 0.000003689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906708 RMS 0.000702504 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.197807357 A.U. after 10 cycles Convg = 0.6696D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53732 -14.34868 -10.24460 -10.23984 -10.19626 Alpha occ. eigenvalues -- -10.18871 -10.18675 -10.18516 -9.45363 -7.21753 Alpha occ. eigenvalues -- -7.20794 -7.20763 -0.92577 -0.87239 -0.81625 Alpha occ. eigenvalues -- -0.73973 -0.72187 -0.61563 -0.60263 -0.52843 Alpha occ. eigenvalues -- -0.52035 -0.48725 -0.44332 -0.43684 -0.42258 Alpha occ. eigenvalues -- -0.39508 -0.37217 -0.35432 -0.34584 -0.30243 Alpha occ. eigenvalues -- -0.29846 -0.24093 -0.20195 Alpha virt. eigenvalues -- -0.00244 0.01591 0.03780 0.07483 0.10720 Alpha virt. eigenvalues -- 0.13606 0.15591 0.16222 0.17355 0.18765 Alpha virt. eigenvalues -- 0.25530 0.27653 0.30438 0.33021 0.34583 Alpha virt. eigenvalues -- 0.40962 0.42153 0.43518 0.45489 0.49693 Alpha virt. eigenvalues -- 0.52094 0.52807 0.54503 0.58128 0.58762 Alpha virt. eigenvalues -- 0.59445 0.60788 0.60977 0.61156 0.62666 Alpha virt. eigenvalues -- 0.65835 0.66530 0.67652 0.74158 0.76703 Alpha virt. eigenvalues -- 0.76748 0.82420 0.83815 0.85066 0.85945 Alpha virt. eigenvalues -- 0.87873 0.88504 0.89166 0.90388 0.93147 Alpha virt. eigenvalues -- 0.94781 0.96957 0.99444 1.02158 1.06255 Alpha virt. eigenvalues -- 1.11183 1.11343 1.16757 1.20993 1.24275 Alpha virt. eigenvalues -- 1.32164 1.33429 1.34244 1.42830 1.45206 Alpha virt. eigenvalues -- 1.47505 1.47925 1.52786 1.56565 1.59414 Alpha virt. eigenvalues -- 1.65909 1.75951 1.78212 1.84525 1.88356 Alpha virt. eigenvalues -- 1.94240 1.95295 1.97297 2.03260 2.05601 Alpha virt. eigenvalues -- 2.09977 2.13905 2.16451 2.23790 2.24623 Alpha virt. eigenvalues -- 2.29204 2.30771 2.38780 2.45698 2.49374 Alpha virt. eigenvalues -- 2.56706 2.60753 2.64653 2.69063 2.74352 Alpha virt. eigenvalues -- 2.75265 2.86072 2.88887 3.11698 3.38052 Alpha virt. eigenvalues -- 3.82711 4.06391 4.10059 4.12429 4.26306 Alpha virt. eigenvalues -- 4.34624 4.37640 4.68929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074510 0.530034 0.511119 -0.065784 -0.054972 -0.061299 2 C 0.530034 4.902888 -0.002938 0.232790 0.534408 -0.038899 3 C 0.511119 -0.002938 4.418118 0.003884 -0.033996 0.535209 4 Cl -0.065784 0.232790 0.003884 16.926744 -0.065329 0.000618 5 C -0.054972 0.534408 -0.033996 -0.065329 4.954132 -0.046485 6 C -0.061299 -0.038899 0.535209 0.000618 -0.046485 4.995907 7 H 0.004703 -0.042193 0.000561 -0.000634 0.360686 0.004587 8 C -0.041962 -0.017146 -0.002918 0.004656 0.528804 0.546677 9 H 0.006185 0.000352 -0.043791 0.000011 0.005027 0.347703 10 H 0.001015 0.004733 0.003386 -0.000182 -0.043251 -0.039055 11 H 0.351502 -0.038426 -0.039384 -0.001493 0.004629 0.005433 12 N -0.069099 0.004875 0.302157 -0.000105 0.000771 -0.068831 13 H -0.006957 -0.000073 -0.016097 -0.000009 -0.000009 0.005127 14 H 0.005271 -0.000118 -0.018007 0.000003 -0.000001 -0.007374 7 8 9 10 11 12 1 C 0.004703 -0.041962 0.006185 0.001015 0.351502 -0.069099 2 C -0.042193 -0.017146 0.000352 0.004733 -0.038426 0.004875 3 C 0.000561 -0.002918 -0.043791 0.003386 -0.039384 0.302157 4 Cl -0.000634 0.004656 0.000011 -0.000182 -0.001493 -0.000105 5 C 0.360686 0.528804 0.005027 -0.043251 0.004629 0.000771 6 C 0.004587 0.546677 0.347703 -0.039055 0.005433 -0.068831 7 H 0.582935 -0.040230 -0.000157 -0.005824 -0.000166 0.000004 8 C -0.040230 4.836212 -0.041100 0.355389 0.000239 0.004842 9 H -0.000157 -0.041100 0.621480 -0.006157 -0.000159 -0.008430 10 H -0.005824 0.355389 -0.006157 0.607866 0.000015 -0.000139 11 H -0.000166 0.000239 -0.000159 0.000015 0.573875 -0.008300 12 N 0.000004 0.004842 -0.008430 -0.000139 -0.008300 7.033087 13 H 0.000000 -0.000122 -0.000104 0.000003 0.005482 0.319920 14 H 0.000000 -0.000033 0.006035 -0.000006 -0.000079 0.320651 13 14 1 C -0.006957 0.005271 2 C -0.000073 -0.000118 3 C -0.016097 -0.018007 4 Cl -0.000009 0.000003 5 C -0.000009 -0.000001 6 C 0.005127 -0.007374 7 H 0.000000 0.000000 8 C -0.000122 -0.000033 9 H -0.000104 0.006035 10 H 0.000003 -0.000006 11 H 0.005482 -0.000079 12 N 0.319920 0.320651 13 H 0.378353 -0.027933 14 H -0.027933 0.386416 Mulliken atomic charges: 1 1 C -0.184265 2 C -0.070289 3 C 0.382698 4 Cl -0.035170 5 C -0.144414 6 C -0.179319 7 H 0.135730 8 C -0.133309 9 H 0.113106 10 H 0.122207 11 H 0.146831 12 N -0.831403 13 H 0.342419 14 H 0.335177 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037434 2 C -0.070289 3 C 0.382698 4 Cl -0.035170 5 C -0.008683 6 C -0.066213 7 H 0.000000 8 C -0.011102 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.153807 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.279517 2 C 0.569916 3 C 0.646512 4 Cl -0.359657 5 C -0.306489 6 C -0.196826 7 H 0.044139 8 C 0.158336 9 H 0.008632 10 H 0.004397 11 H 0.047209 12 N -0.785003 13 H 0.226786 14 H 0.221566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.232308 2 C 0.569916 3 C 0.646512 4 Cl -0.359657 5 C -0.262351 6 C -0.188194 7 H 0.000000 8 C 0.162732 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.336650 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.7467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4674 Y= -1.1339 Z= 0.0010 Tot= 3.6481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4187 YY= -45.4636 ZZ= -57.2500 XY= 4.4711 XZ= -0.0028 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2920 YY= 4.2472 ZZ= -7.5392 XY= 4.4711 XZ= -0.0028 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1247 YYY= -14.6926 ZZZ= -0.0018 XYY= -9.5767 XXY= -10.8668 XXZ= 0.0107 XZZ= 4.7768 YZZ= -2.8709 YYZ= 0.0016 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.3672 YYYY= -394.2471 ZZZZ= -59.2552 XXXY= 37.7279 XXXZ= -0.0168 YYYX= 34.0869 YYYZ= -0.0355 ZZZX= 0.0184 ZZZY= -0.0569 XXYY= -221.1726 XXZZ= -201.5560 YYZZ= -94.7282 XXYZ= -0.0230 YYXZ= 0.0041 ZZXY= -0.2463 N-N= 3.953603551458D+02 E-N=-2.549943925603D+03 KE= 7.429709659882D+02 Exact polarizability: 110.591 1.703 88.403 -0.003 0.015 28.371 Approx polarizability: 172.666 5.495 147.084 -0.003 0.027 42.601 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000822549 -0.000089978 -0.000000538 2 6 0.000005870 -0.000876059 0.000000267 3 6 -0.001508281 -0.001199507 0.000003053 4 17 -0.000284550 0.000361878 0.000000005 5 6 -0.000182342 0.000627479 -0.000000196 6 6 -0.000035799 0.000527513 0.000000534 7 1 0.000087836 -0.000046364 0.000000053 8 6 0.000183528 -0.000337073 -0.000000464 9 1 -0.000059813 -0.000078362 0.000000180 10 1 -0.000120440 0.000241716 0.000000132 11 1 -0.000033885 0.000174570 -0.000000031 12 7 0.001242473 0.001311987 -0.000010240 13 1 -0.000062017 -0.000385311 0.000004112 14 1 -0.000055129 -0.000232491 0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508281 RMS 0.000483795 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.196752229 A.U. after 10 cycles Convg = 0.6604D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53859 -14.35247 -10.24360 -10.23951 -10.19102 Alpha occ. eigenvalues -- -10.18971 -10.18379 -10.18144 -9.45495 -7.21880 Alpha occ. eigenvalues -- -7.20928 -7.20898 -0.92847 -0.87253 -0.81514 Alpha occ. eigenvalues -- -0.73864 -0.72023 -0.61429 -0.60222 -0.53019 Alpha occ. eigenvalues -- -0.52015 -0.48582 -0.44251 -0.43482 -0.42126 Alpha occ. eigenvalues -- -0.39481 -0.36858 -0.35218 -0.34720 -0.30378 Alpha occ. eigenvalues -- -0.29722 -0.24006 -0.20190 Alpha virt. eigenvalues -- -0.00038 0.01783 0.03741 0.06755 0.10940 Alpha virt. eigenvalues -- 0.13328 0.15984 0.16420 0.17602 0.19538 Alpha virt. eigenvalues -- 0.25511 0.27981 0.30611 0.33061 0.34561 Alpha virt. eigenvalues -- 0.40835 0.42136 0.43407 0.45304 0.49807 Alpha virt. eigenvalues -- 0.52247 0.53022 0.54615 0.58175 0.58754 Alpha virt. eigenvalues -- 0.59621 0.61124 0.61312 0.61634 0.62733 Alpha virt. eigenvalues -- 0.66041 0.66786 0.67226 0.74057 0.76676 Alpha virt. eigenvalues -- 0.76746 0.82910 0.84178 0.84931 0.86034 Alpha virt. eigenvalues -- 0.87458 0.88355 0.88830 0.90971 0.93087 Alpha virt. eigenvalues -- 0.94859 0.97173 0.99658 1.02140 1.06447 Alpha virt. eigenvalues -- 1.11090 1.11612 1.16846 1.21191 1.24456 Alpha virt. eigenvalues -- 1.32209 1.33337 1.34312 1.42952 1.45411 Alpha virt. eigenvalues -- 1.47767 1.48240 1.52794 1.56675 1.59244 Alpha virt. eigenvalues -- 1.65571 1.76102 1.78366 1.84573 1.88622 Alpha virt. eigenvalues -- 1.94530 1.95258 1.97437 2.03391 2.05784 Alpha virt. eigenvalues -- 2.10043 2.14110 2.16676 2.24055 2.24420 Alpha virt. eigenvalues -- 2.29397 2.30985 2.38638 2.45642 2.49330 Alpha virt. eigenvalues -- 2.56823 2.60958 2.64866 2.69297 2.74494 Alpha virt. eigenvalues -- 2.75496 2.86292 2.88912 3.11734 3.38259 Alpha virt. eigenvalues -- 3.82268 4.06474 4.10392 4.12616 4.26322 Alpha virt. eigenvalues -- 4.34865 4.37715 4.69104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078341 0.530604 0.512476 -0.066713 -0.053593 -0.060852 2 C 0.530604 4.906788 -0.002970 0.229285 0.535050 -0.039314 3 C 0.512476 -0.002970 4.428231 0.004099 -0.034523 0.535713 4 Cl -0.066713 0.229285 0.004099 16.940270 -0.064425 0.000604 5 C -0.053593 0.535050 -0.034523 -0.064425 4.943313 -0.046778 6 C -0.060852 -0.039314 0.535713 0.000604 -0.046778 4.991803 7 H 0.004490 -0.042244 0.000585 -0.000837 0.362738 0.004428 8 C -0.042156 -0.017731 -0.003221 0.004575 0.531026 0.546416 9 H 0.005972 0.000386 -0.045379 0.000011 0.004925 0.349764 10 H 0.001041 0.004523 0.003211 -0.000175 -0.040485 -0.036962 11 H 0.348589 -0.040547 -0.041831 -0.001396 0.004841 0.005678 12 N -0.069773 0.005010 0.294104 -0.000110 0.000743 -0.068640 13 H -0.007373 -0.000109 -0.016378 -0.000009 -0.000007 0.005314 14 H 0.005330 -0.000111 -0.016764 0.000003 -0.000002 -0.007260 7 8 9 10 11 12 1 C 0.004490 -0.042156 0.005972 0.001041 0.348589 -0.069773 2 C -0.042244 -0.017731 0.000386 0.004523 -0.040547 0.005010 3 C 0.000585 -0.003221 -0.045379 0.003211 -0.041831 0.294104 4 Cl -0.000837 0.004575 0.000011 -0.000175 -0.001396 -0.000110 5 C 0.362738 0.531026 0.004925 -0.040485 0.004841 0.000743 6 C 0.004428 0.546416 0.349764 -0.036962 0.005678 -0.068640 7 H 0.561681 -0.037031 -0.000152 -0.005399 -0.000166 0.000003 8 C -0.037031 4.827117 -0.038164 0.358662 0.000164 0.004840 9 H -0.000152 -0.038164 0.608769 -0.005792 -0.000162 -0.008327 10 H -0.005399 0.358662 -0.005792 0.576202 0.000015 -0.000133 11 H -0.000166 0.000164 -0.000162 0.000015 0.601346 -0.008899 12 N 0.000003 0.004840 -0.008327 -0.000133 -0.008899 7.047417 13 H 0.000000 -0.000129 -0.000098 0.000003 0.005966 0.318745 14 H 0.000000 -0.000041 0.006061 -0.000006 -0.000090 0.320228 13 14 1 C -0.007373 0.005330 2 C -0.000109 -0.000111 3 C -0.016378 -0.016764 4 Cl -0.000009 0.000003 5 C -0.000007 -0.000002 6 C 0.005314 -0.007260 7 H 0.000000 0.000000 8 C -0.000129 -0.000041 9 H -0.000098 0.006061 10 H 0.000003 -0.000006 11 H 0.005966 -0.000090 12 N 0.318745 0.320228 13 H 0.394321 -0.029247 14 H -0.029247 0.386973 Mulliken atomic charges: 1 1 C -0.186382 2 C -0.068619 3 C 0.382648 4 Cl -0.045181 5 C -0.142824 6 C -0.179913 7 H 0.151904 8 C -0.134328 9 H 0.122187 10 H 0.145297 11 H 0.126492 12 N -0.835208 13 H 0.329001 14 H 0.334926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059890 2 C -0.068619 3 C 0.382648 4 Cl -0.045181 5 C 0.009080 6 C -0.057727 7 H 0.000000 8 C 0.010969 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.171281 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.274056 2 C 0.560449 3 C 0.633262 4 Cl -0.368722 5 C -0.295963 6 C -0.190043 7 H 0.056178 8 C 0.156944 9 H 0.015371 10 H 0.023464 11 H 0.033047 12 N -0.781370 13 H 0.211916 14 H 0.219522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.241009 2 C 0.560449 3 C 0.633262 4 Cl -0.368722 5 C -0.239785 6 C -0.174671 7 H 0.000000 8 C 0.180408 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.349931 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.6861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4525 Y= -0.2856 Z= 0.0011 Tot= 3.4643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7654 YY= -45.0397 ZZ= -57.2456 XY= 4.0449 XZ= -0.0029 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9182 YY= 4.6439 ZZ= -7.5620 XY= 4.0449 XZ= -0.0029 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1655 YYY= -9.3843 ZZZ= -0.0015 XYY= -9.3894 XXY= -8.1465 XXZ= 0.0112 XZZ= 4.7733 YZZ= -2.3879 YYZ= 0.0026 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.9187 YYYY= -388.5027 ZZZZ= -59.2442 XXXY= 34.9724 XXXZ= -0.0174 YYYX= 30.5079 YYYZ= -0.0341 ZZZX= 0.0182 ZZZY= -0.0567 XXYY= -222.1005 XXZZ= -201.8009 YYZZ= -94.4375 XXYZ= -0.0230 YYXZ= 0.0035 ZZXY= -0.4758 N-N= 3.953603551458D+02 E-N=-2.549972919090D+03 KE= 7.429743871389D+02 Exact polarizability: 109.948 1.391 88.206 -0.003 0.015 28.373 Approx polarizability: 171.128 4.537 146.863 -0.003 0.027 42.599 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571254 -0.000325156 -0.000000272 2 6 -0.000572353 0.001035030 0.000000734 3 6 0.001565714 0.001449266 0.000003593 4 17 0.000465827 -0.000395496 -0.000000112 5 6 0.000501090 -0.000527586 -0.000000368 6 6 -0.000084790 -0.000594665 0.000000432 7 1 -0.000151169 0.000041092 -0.000000041 8 6 -0.000171258 0.000308748 -0.000000224 9 1 0.000117024 0.000090375 0.000000099 10 1 0.000048712 -0.000171341 -0.000000084 11 1 -0.000001855 -0.000102143 -0.000000203 12 7 -0.001267626 -0.001309286 -0.000011470 13 1 0.000053108 0.000313281 0.000004644 14 1 0.000068831 0.000187880 0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565714 RMS 0.000519201 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.197172022 A.U. after 8 cycles Convg = 0.3877D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53795 -14.35055 -10.24410 -10.23967 -10.19363 Alpha occ. eigenvalues -- -10.18920 -10.18526 -10.18329 -9.45429 -7.21816 Alpha occ. eigenvalues -- -7.20861 -7.20830 -0.92709 -0.87245 -0.81569 Alpha occ. eigenvalues -- -0.73919 -0.72103 -0.61493 -0.60241 -0.52923 Alpha occ. eigenvalues -- -0.52027 -0.48653 -0.44291 -0.43583 -0.42192 Alpha occ. eigenvalues -- -0.39492 -0.37040 -0.35329 -0.34651 -0.30311 Alpha occ. eigenvalues -- -0.29782 -0.24050 -0.20193 Alpha virt. eigenvalues -- -0.00140 0.01687 0.03766 0.07136 0.10872 Alpha virt. eigenvalues -- 0.13441 0.15822 0.16320 0.17495 0.19075 Alpha virt. eigenvalues -- 0.25525 0.27821 0.30520 0.33041 0.34569 Alpha virt. eigenvalues -- 0.40902 0.42135 0.43461 0.45405 0.49750 Alpha virt. eigenvalues -- 0.52172 0.52906 0.54573 0.58154 0.58756 Alpha virt. eigenvalues -- 0.59526 0.60990 0.61119 0.61393 0.62698 Alpha virt. eigenvalues -- 0.65939 0.66654 0.67442 0.74110 0.76683 Alpha virt. eigenvalues -- 0.76749 0.82696 0.84016 0.84970 0.85989 Alpha virt. eigenvalues -- 0.87660 0.88430 0.89009 0.90657 0.93117 Alpha virt. eigenvalues -- 0.94823 0.97064 0.99549 1.02147 1.06351 Alpha virt. eigenvalues -- 1.11145 1.11472 1.16799 1.21092 1.24366 Alpha virt. eigenvalues -- 1.32188 1.33385 1.34278 1.42891 1.45313 Alpha virt. eigenvalues -- 1.47635 1.48083 1.52790 1.56620 1.59329 Alpha virt. eigenvalues -- 1.65741 1.76027 1.78290 1.84550 1.88490 Alpha virt. eigenvalues -- 1.94385 1.95278 1.97367 2.03326 2.05693 Alpha virt. eigenvalues -- 2.10012 2.14009 2.16564 2.23923 2.24521 Alpha virt. eigenvalues -- 2.29301 2.30879 2.38710 2.45670 2.49354 Alpha virt. eigenvalues -- 2.56765 2.60855 2.64759 2.69180 2.74423 Alpha virt. eigenvalues -- 2.75381 2.86182 2.88900 3.11716 3.38156 Alpha virt. eigenvalues -- 3.82491 4.06435 4.10227 4.12522 4.26314 Alpha virt. eigenvalues -- 4.34746 4.37677 4.69016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076389 0.530303 0.511795 -0.066253 -0.054265 -0.061056 2 C 0.530303 4.904761 -0.002939 0.231068 0.534778 -0.039122 3 C 0.511795 -0.002939 4.423093 0.003991 -0.034268 0.535511 4 Cl -0.066253 0.231068 0.003991 16.933503 -0.064888 0.000611 5 C -0.054265 0.534778 -0.034268 -0.064888 4.948612 -0.046622 6 C -0.061056 -0.039122 0.535511 0.000611 -0.046622 4.993792 7 H 0.004595 -0.042230 0.000573 -0.000739 0.361778 0.004507 8 C -0.042066 -0.017435 -0.003056 0.004615 0.529931 0.546538 9 H 0.006078 0.000369 -0.044596 0.000011 0.004976 0.348760 10 H 0.001029 0.004627 0.003297 -0.000179 -0.041849 -0.037998 11 H 0.350147 -0.039474 -0.040592 -0.001446 0.004733 0.005554 12 N -0.069447 0.004943 0.298131 -0.000108 0.000757 -0.068743 13 H -0.007160 -0.000090 -0.016244 -0.000009 -0.000008 0.005219 14 H 0.005300 -0.000115 -0.017386 0.000003 -0.000002 -0.007318 7 8 9 10 11 12 1 C 0.004595 -0.042066 0.006078 0.001029 0.350147 -0.069447 2 C -0.042230 -0.017435 0.000369 0.004627 -0.039474 0.004943 3 C 0.000573 -0.003056 -0.044596 0.003297 -0.040592 0.298131 4 Cl -0.000739 0.004615 0.000011 -0.000179 -0.001446 -0.000108 5 C 0.361778 0.529931 0.004976 -0.041849 0.004733 0.000757 6 C 0.004507 0.546538 0.348760 -0.037998 0.005554 -0.068743 7 H 0.572192 -0.038609 -0.000154 -0.005608 -0.000166 0.000003 8 C -0.038609 4.831556 -0.039624 0.357157 0.000202 0.004843 9 H -0.000154 -0.039624 0.615092 -0.005971 -0.000160 -0.008380 10 H -0.005608 0.357157 -0.005971 0.591786 0.000015 -0.000136 11 H -0.000166 0.000202 -0.000160 0.000015 0.587410 -0.008593 12 N 0.000003 0.004843 -0.008380 -0.000136 -0.008593 7.040246 13 H 0.000000 -0.000125 -0.000101 0.000003 0.005719 0.319401 14 H 0.000000 -0.000037 0.006047 -0.000006 -0.000084 0.320442 13 14 1 C -0.007160 0.005300 2 C -0.000090 -0.000115 3 C -0.016244 -0.017386 4 Cl -0.000009 0.000003 5 C -0.000008 -0.000002 6 C 0.005219 -0.007318 7 H 0.000000 0.000000 8 C -0.000125 -0.000037 9 H -0.000101 0.006047 10 H 0.000003 -0.000006 11 H 0.005719 -0.000084 12 N 0.319401 0.320442 13 H 0.386235 -0.028585 14 H -0.028585 0.386702 Mulliken atomic charges: 1 1 C -0.185388 2 C -0.069443 3 C 0.382690 4 Cl -0.040181 5 C -0.143663 6 C -0.179633 7 H 0.143858 8 C -0.133888 9 H 0.117654 10 H 0.133833 11 H 0.136734 12 N -0.833359 13 H 0.335746 14 H 0.335039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048654 2 C -0.069443 3 C 0.382690 4 Cl -0.040181 5 C 0.000195 6 C -0.061978 7 H 0.000000 8 C -0.000056 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.162573 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.276818 2 C 0.565213 3 C 0.639955 4 Cl -0.364196 5 C -0.301262 6 C -0.193440 7 H 0.050178 8 C 0.157589 9 H 0.012005 10 H 0.013987 11 H 0.040175 12 N -0.783312 13 H 0.219396 14 H 0.220531 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236644 2 C 0.565213 3 C 0.639955 4 Cl -0.364196 5 C -0.251084 6 C -0.181435 7 H 0.000000 8 C 0.171576 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.343386 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.7146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4596 Y= -0.7096 Z= -0.1352 Tot= 3.5342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5928 YY= -45.2486 ZZ= -57.2478 XY= 4.2575 XZ= 0.0122 YZ= -0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1036 YY= 4.4478 ZZ= -7.5514 XY= 4.2575 XZ= 0.0122 YZ= -0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1416 YYY= -12.0350 ZZZ= -0.1750 XYY= -9.4844 XXY= -9.5045 XXZ= -0.4429 XZZ= 4.7752 YZZ= -2.6293 YYZ= -0.2335 XYZ= 0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.6511 YYYY= -391.3292 ZZZZ= -59.2499 XXXY= 36.3458 XXXZ= -0.0023 YYYX= 32.2960 YYYZ= -0.1936 ZZZX= 0.0202 ZZZY= -0.0730 XXYY= -221.6294 XXZZ= -201.6790 YYZZ= -94.5813 XXYZ= 0.1206 YYXZ= 0.1245 ZZXY= -0.3613 N-N= 3.953603551458D+02 E-N=-2.549958629612D+03 KE= 7.429726592472D+02 Exact polarizability: 110.265 1.546 88.300 0.000 0.014 28.372 Approx polarizability: 171.883 5.009 146.964 -0.005 0.026 42.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121579 -0.000209480 0.000369647 2 6 -0.000284712 0.000085076 -0.000063150 3 6 0.000034068 0.000131249 -0.000441885 4 17 0.000090015 -0.000011003 0.000205137 5 6 0.000157446 0.000044489 0.000308571 6 6 -0.000056790 -0.000038222 0.000389155 7 1 -0.000036483 -0.000011066 -0.000254783 8 6 0.000007281 -0.000013138 0.000141812 9 1 0.000030557 0.000002862 -0.000230683 10 1 -0.000032912 0.000015519 -0.000207132 11 1 -0.000019929 0.000050976 -0.000249373 12 7 -0.000013358 -0.000006585 0.001362462 13 1 -0.000005884 -0.000019002 -0.000664381 14 1 0.000009122 -0.000021675 -0.000665397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362462 RMS 0.000301645 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 395.3603551458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 395.3603551458 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) = -747.197173557 A.U. after 8 cycles Convg = 0.3300D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53795 -14.35055 -10.24410 -10.23967 -10.19363 Alpha occ. eigenvalues -- -10.18920 -10.18526 -10.18329 -9.45429 -7.21816 Alpha occ. eigenvalues -- -7.20861 -7.20830 -0.92709 -0.87245 -0.81569 Alpha occ. eigenvalues -- -0.73919 -0.72103 -0.61493 -0.60241 -0.52923 Alpha occ. eigenvalues -- -0.52027 -0.48653 -0.44291 -0.43583 -0.42192 Alpha occ. eigenvalues -- -0.39492 -0.37040 -0.35329 -0.34651 -0.30311 Alpha occ. eigenvalues -- -0.29782 -0.24050 -0.20193 Alpha virt. eigenvalues -- -0.00140 0.01687 0.03765 0.07136 0.10872 Alpha virt. eigenvalues -- 0.13441 0.15822 0.16320 0.17495 0.19075 Alpha virt. eigenvalues -- 0.25525 0.27821 0.30521 0.33041 0.34569 Alpha virt. eigenvalues -- 0.40902 0.42135 0.43461 0.45405 0.49750 Alpha virt. eigenvalues -- 0.52172 0.52907 0.54574 0.58154 0.58756 Alpha virt. eigenvalues -- 0.59526 0.60990 0.61119 0.61393 0.62698 Alpha virt. eigenvalues -- 0.65939 0.66654 0.67442 0.74110 0.76683 Alpha virt. eigenvalues -- 0.76748 0.82696 0.84016 0.84970 0.85989 Alpha virt. eigenvalues -- 0.87660 0.88429 0.89009 0.90657 0.93117 Alpha virt. eigenvalues -- 0.94823 0.97064 0.99549 1.02147 1.06351 Alpha virt. eigenvalues -- 1.11145 1.11472 1.16799 1.21092 1.24366 Alpha virt. eigenvalues -- 1.32188 1.33385 1.34278 1.42891 1.45313 Alpha virt. eigenvalues -- 1.47635 1.48083 1.52790 1.56620 1.59328 Alpha virt. eigenvalues -- 1.65742 1.76027 1.78290 1.84550 1.88490 Alpha virt. eigenvalues -- 1.94385 1.95278 1.97367 2.03327 2.05693 Alpha virt. eigenvalues -- 2.10012 2.14009 2.16564 2.23923 2.24521 Alpha virt. eigenvalues -- 2.29301 2.30879 2.38710 2.45670 2.49354 Alpha virt. eigenvalues -- 2.56765 2.60855 2.64760 2.69180 2.74423 Alpha virt. eigenvalues -- 2.75381 2.86183 2.88900 3.11716 3.38156 Alpha virt. eigenvalues -- 3.82491 4.06435 4.10227 4.12522 4.26314 Alpha virt. eigenvalues -- 4.34746 4.37677 4.69016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076388 0.530303 0.511796 -0.066253 -0.054265 -0.061055 2 C 0.530303 4.904763 -0.002939 0.231067 0.534779 -0.039122 3 C 0.511796 -0.002939 4.423093 0.003991 -0.034268 0.535512 4 Cl -0.066253 0.231067 0.003991 16.933508 -0.064887 0.000611 5 C -0.054265 0.534779 -0.034268 -0.064887 4.948609 -0.046622 6 C -0.061055 -0.039122 0.535512 0.000611 -0.046622 4.993789 7 H 0.004595 -0.042230 0.000573 -0.000739 0.361778 0.004507 8 C -0.042066 -0.017436 -0.003056 0.004615 0.529931 0.546538 9 H 0.006078 0.000369 -0.044596 0.000011 0.004976 0.348761 10 H 0.001029 0.004627 0.003297 -0.000179 -0.041848 -0.037997 11 H 0.350147 -0.039475 -0.040592 -0.001446 0.004734 0.005554 12 N -0.069447 0.004943 0.298128 -0.000108 0.000757 -0.068743 13 H -0.007160 -0.000090 -0.016244 -0.000009 -0.000008 0.005219 14 H 0.005300 -0.000115 -0.017386 0.000003 -0.000002 -0.007318 7 8 9 10 11 12 1 C 0.004595 -0.042066 0.006078 0.001029 0.350147 -0.069447 2 C -0.042230 -0.017436 0.000369 0.004627 -0.039475 0.004943 3 C 0.000573 -0.003056 -0.044596 0.003297 -0.040592 0.298128 4 Cl -0.000739 0.004615 0.000011 -0.000179 -0.001446 -0.000108 5 C 0.361778 0.529931 0.004976 -0.041848 0.004734 0.000757 6 C 0.004507 0.546538 0.348761 -0.037997 0.005554 -0.068743 7 H 0.572188 -0.038609 -0.000154 -0.005607 -0.000166 0.000003 8 C -0.038609 4.831553 -0.039624 0.357158 0.000202 0.004843 9 H -0.000154 -0.039624 0.615089 -0.005971 -0.000160 -0.008380 10 H -0.005607 0.357158 -0.005971 0.591778 0.000015 -0.000136 11 H -0.000166 0.000202 -0.000160 0.000015 0.587417 -0.008593 12 N 0.000003 0.004843 -0.008380 -0.000136 -0.008593 7.040260 13 H 0.000000 -0.000125 -0.000101 0.000003 0.005719 0.319401 14 H 0.000000 -0.000037 0.006047 -0.000006 -0.000084 0.320442 13 14 1 C -0.007160 0.005300 2 C -0.000090 -0.000115 3 C -0.016244 -0.017386 4 Cl -0.000009 0.000003 5 C -0.000008 -0.000002 6 C 0.005219 -0.007318 7 H 0.000000 0.000000 8 C -0.000125 -0.000037 9 H -0.000101 0.006047 10 H 0.000003 -0.000006 11 H 0.005719 -0.000084 12 N 0.319401 0.320442 13 H 0.386235 -0.028584 14 H -0.028584 0.386696 Mulliken atomic charges: 1 1 C -0.185389 2 C -0.069443 3 C 0.382694 4 Cl -0.040184 5 C -0.143662 6 C -0.179633 7 H 0.143861 8 C -0.133889 9 H 0.117657 10 H 0.133839 11 H 0.136729 12 N -0.833370 13 H 0.335746 14 H 0.335045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048660 2 C -0.069443 3 C 0.382694 4 Cl -0.040184 5 C 0.000199 6 C -0.061976 7 H 0.000000 8 C -0.000050 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.162579 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.276816 2 C 0.565210 3 C 0.639953 4 Cl -0.364199 5 C -0.301259 6 C -0.193438 7 H 0.050180 8 C 0.157589 9 H 0.012007 10 H 0.013992 11 H 0.040171 12 N -0.783320 13 H 0.219395 14 H 0.220536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236645 2 C 0.565210 3 C 0.639953 4 Cl -0.364199 5 C -0.251079 6 C -0.181431 7 H 0.000000 8 C 0.171581 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.343390 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1220.7146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4596 Y= -0.7094 Z= 0.1373 Tot= 3.5343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5928 YY= -45.2485 ZZ= -57.2478 XY= 4.2574 XZ= -0.0180 YZ= 0.0171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1036 YY= 4.4479 ZZ= -7.5514 XY= 4.2574 XZ= -0.0180 YZ= 0.0171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1421 YYY= -12.0341 ZZZ= 0.1717 XYY= -9.4845 XXY= -9.5041 XXZ= 0.4649 XZZ= 4.7751 YZZ= -2.6290 YYZ= 0.2377 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.6510 YYYY= -391.3278 ZZZZ= -59.2498 XXXY= 36.3455 XXXZ= -0.0319 YYYX= 32.2954 YYYZ= 0.1240 ZZZX= 0.0164 ZZZY= -0.0406 XXYY= -221.6293 XXZZ= -201.6793 YYZZ= -94.5811 XXYZ= -0.1666 YYXZ= -0.1170 ZZXY= -0.3615 N-N= 3.953603551458D+02 E-N=-2.549958646275D+03 KE= 7.429726591044D+02 Exact polarizability: 110.265 1.545 88.300 -0.006 0.016 28.372 Approx polarizability: 171.882 5.009 146.964 -0.001 0.028 42.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121218 -0.000209344 -0.000370463 2 6 -0.000284993 0.000085561 0.000064151 3 6 0.000034932 0.000131720 0.000448528 4 17 0.000090319 -0.000011124 -0.000205249 5 6 0.000157633 0.000044349 -0.000309126 6 6 -0.000056749 -0.000038297 -0.000388185 7 1 -0.000036514 -0.000011161 0.000254794 8 6 0.000007097 -0.000012916 -0.000142488 9 1 0.000030647 0.000002782 0.000230962 10 1 -0.000032852 0.000015306 0.000207176 11 1 -0.000019911 0.000050792 0.000249139 12 7 -0.000014446 -0.000006675 -0.001384181 13 1 -0.000005773 -0.000019021 0.000673135 14 1 0.000009390 -0.000021972 0.000671807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384181 RMS 0.000305053 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.4305351942D-03 Isotropic polarizability= 75.65 Bohr**3. 1 2 3 1 0.110271D+03 2 0.154519D+01 0.883010D+02 3 -0.316641D-02 0.148265D-01 0.283719D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.8259898312D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 3.2395635661D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8223230155D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.790807D+02 K= 2 block: 1 2 1 0.170170D+03 2 0.825520D+02 0.521428D+02 K= 3 block: 1 2 3 1 0.701429D-01 2 0.254743D-01 0.253206D-01 3 0.154562D+01 -0.664232D+00 -0.644414D-03 Full mass-weighted force constant matrix: Low frequencies --- -448.2145 -5.6454 -2.0288 0.0024 0.0042 0.0051 Low frequencies --- 7.7713 183.2795 223.9080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4363351 3.0285496 42.7601163 Diagonal vibrational hyperpolarizability: -54.9648444 -15.1192549 0.1133303 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 -- -448.2145 183.2789 223.9079 Red. masses -- 1.2498 5.3419 3.7190 Frc consts -- 0.1479 0.1057 0.1099 IR Inten -- 275.4153 0.7869 3.1263 Raman Activ -- 0.7410 2.7603 1.2579 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.38 0.00 0.00 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.03 3 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.10 4 17 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.26 6 6 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.26 7 1 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.52 8 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 0.39 10 1 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.26 12 7 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.23 13 1 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 -0.41 14 1 0.00 0.00 0.71 0.00 0.00 -0.40 0.00 0.00 -0.32 4 5 6 A A A Frequencies -- 244.1953 370.0603 405.4771 Red. masses -- 5.7499 1.0449 7.4107 Frc consts -- 0.2020 0.0843 0.7179 IR Inten -- 0.8255 0.0000 6.7374 Raman Activ -- 2.5364 1.4075 6.8724 Depolar (P) -- 0.7239 0.7500 0.3435 Depolar (U) -- 0.8398 0.8571 0.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.19 0.00 0.00 0.00 -0.04 0.04 0.12 0.00 2 6 -0.02 -0.20 0.00 0.00 0.00 0.02 0.10 0.12 0.00 3 6 -0.06 -0.06 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 4 17 0.13 0.20 0.00 0.00 0.00 0.00 0.29 -0.16 0.00 5 6 0.02 -0.20 0.00 0.00 0.00 0.00 -0.17 0.11 0.00 6 6 0.04 -0.04 0.00 0.00 0.00 0.04 -0.21 -0.05 0.00 7 1 0.07 -0.26 0.00 0.00 0.00 0.01 -0.33 0.31 0.00 8 6 0.07 -0.10 0.00 0.00 0.00 -0.02 -0.27 -0.02 0.00 9 1 0.06 0.01 0.00 0.00 0.00 0.12 -0.25 -0.15 0.00 10 1 0.14 -0.08 0.00 0.00 0.00 -0.02 -0.33 -0.03 0.00 11 1 -0.14 -0.20 0.00 0.00 0.00 -0.14 0.06 0.13 0.00 12 7 -0.27 0.17 0.00 0.00 0.00 0.00 -0.15 0.11 0.00 13 1 -0.55 0.12 0.00 0.00 0.00 0.69 -0.36 0.07 0.00 14 1 -0.18 0.44 0.00 0.00 0.00 -0.69 -0.09 0.30 0.00 7 8 9 A A A Frequencies -- 424.2626 450.1861 539.8911 Red. masses -- 3.3959 2.9389 6.2142 Frc consts -- 0.3601 0.3509 1.0672 IR Inten -- 0.3288 4.1088 0.6227 Raman Activ -- 1.1039 0.0549 5.8610 Depolar (P) -- 0.1608 0.7500 0.4677 Depolar (U) -- 0.2770 0.8571 0.6374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.06 0.00 0.00 0.00 -0.14 -0.09 0.19 0.00 2 6 -0.02 -0.12 0.00 0.00 0.00 0.19 0.03 0.17 0.00 3 6 -0.16 0.15 0.00 0.00 0.00 0.11 -0.23 -0.15 0.00 4 17 0.11 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 6 0.00 -0.11 0.00 0.00 0.00 0.11 0.26 0.20 0.00 6 6 -0.13 0.17 0.00 0.00 0.00 0.17 0.10 -0.07 0.00 7 1 0.03 -0.15 0.00 0.00 0.00 0.05 0.24 0.22 0.00 8 6 0.04 0.02 0.00 0.00 0.00 -0.25 0.18 -0.07 0.00 9 1 -0.08 0.29 0.00 0.00 0.00 0.11 0.20 0.21 0.00 10 1 0.20 0.05 0.00 0.00 0.00 -0.66 0.01 -0.10 0.00 11 1 -0.35 0.01 0.00 0.00 0.00 -0.50 0.13 0.23 0.00 12 7 0.08 -0.14 0.00 0.00 0.00 -0.03 -0.28 -0.24 0.00 13 1 0.49 -0.07 0.00 0.00 0.00 -0.31 -0.25 -0.24 0.00 14 1 -0.04 -0.54 0.00 0.00 0.00 0.18 -0.30 -0.28 0.00 10 11 12 A A A Frequencies -- 584.5815 691.6557 698.6541 Red. masses -- 4.7857 2.3559 7.1840 Frc consts -- 0.9636 0.6640 2.0661 IR Inten -- 0.7233 6.3136 9.9271 Raman Activ -- 0.6912 0.0770 8.2641 Depolar (P) -- 0.7500 0.7500 0.1926 Depolar (U) -- 0.8571 0.8571 0.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.05 -0.29 0.00 2 6 0.00 0.00 0.41 0.00 0.00 0.14 -0.26 0.00 0.00 3 6 0.00 0.00 -0.37 0.00 0.00 0.19 0.01 -0.11 0.00 4 17 0.00 0.00 -0.03 0.00 0.00 0.00 0.10 -0.04 0.00 5 6 0.00 0.00 -0.16 0.00 0.00 -0.14 -0.13 0.14 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.11 0.25 0.07 0.00 7 1 0.00 0.00 -0.50 0.00 0.00 -0.42 0.13 -0.15 0.00 8 6 0.00 0.00 0.06 0.00 0.00 0.17 -0.04 0.48 0.00 9 1 0.00 0.00 0.52 0.00 0.00 -0.60 0.19 -0.10 0.00 10 1 0.00 0.00 0.21 0.00 0.00 0.00 -0.17 0.46 0.00 11 1 0.00 0.00 0.15 0.00 0.00 -0.58 0.07 -0.26 0.00 12 7 0.00 0.00 0.08 0.00 0.00 -0.02 -0.07 -0.13 0.00 13 1 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 -0.12 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.04 -0.09 -0.21 0.00 13 14 15 A A A Frequencies -- 770.6606 843.9563 854.7708 Red. masses -- 1.3439 1.5041 1.4362 Frc consts -- 0.4703 0.6312 0.6183 IR Inten -- 36.0281 23.7855 1.6285 Raman Activ -- 3.1981 1.6760 1.7915 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.03 2 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.09 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.10 6 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.14 7 1 0.00 0.00 0.68 0.00 0.00 -0.13 0.00 0.00 -0.64 8 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.42 0.00 0.00 0.10 0.00 0.00 0.73 10 1 0.00 0.00 0.53 0.00 0.00 -0.02 0.00 0.00 0.09 11 1 0.00 0.00 -0.20 0.00 0.00 -0.96 0.00 0.00 0.03 12 7 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 13 1 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.05 14 1 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 903.9886 957.7143 1004.5179 Red. masses -- 5.0641 1.2540 5.7920 Frc consts -- 2.4383 0.6777 3.4434 IR Inten -- 57.6885 0.3165 16.4462 Raman Activ -- 5.8043 0.9700 29.1570 Depolar (P) -- 0.1331 0.7500 0.1094 Depolar (U) -- 0.2350 0.8571 0.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.03 0.00 0.00 0.00 0.01 -0.12 0.36 0.00 2 6 0.33 -0.07 0.00 0.00 0.00 -0.01 0.10 -0.05 0.00 3 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 17 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 0.00 0.00 -0.05 -0.25 -0.22 0.00 6 6 -0.11 0.18 0.00 0.00 0.00 -0.06 0.36 -0.17 0.00 7 1 -0.12 -0.11 0.00 0.00 0.00 0.37 -0.27 -0.21 0.00 8 6 -0.02 0.20 0.00 0.00 0.00 0.13 -0.03 0.08 0.00 9 1 -0.13 0.15 0.00 0.00 0.00 0.40 0.33 -0.32 0.00 10 1 0.42 0.30 0.00 0.00 0.00 -0.83 -0.14 0.04 0.00 11 1 0.31 0.03 0.00 0.00 0.00 0.01 -0.32 0.33 0.00 12 7 -0.17 -0.17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.40 -0.22 0.00 0.00 0.00 0.00 0.09 0.03 0.00 14 1 -0.12 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 19 20 21 A A A Frequencies -- 1048.6052 1103.9234 1136.2123 Red. masses -- 1.5115 2.0765 1.3816 Frc consts -- 0.9792 1.4910 1.0509 IR Inten -- 8.5136 23.9969 3.6255 Raman Activ -- 0.2271 9.3549 4.0778 Depolar (P) -- 0.1864 0.1406 0.5801 Depolar (U) -- 0.3143 0.2466 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 -0.07 -0.01 0.00 -0.04 -0.07 0.00 2 6 -0.08 0.01 0.00 0.16 -0.10 0.00 0.08 -0.03 0.00 3 6 0.04 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 17 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 5 6 0.03 -0.03 0.00 0.15 0.07 0.00 -0.05 0.07 0.00 6 6 -0.05 0.02 0.00 -0.05 -0.08 0.00 0.07 0.05 0.00 7 1 0.17 -0.20 0.00 0.30 -0.07 0.00 -0.41 0.49 0.00 8 6 0.01 0.03 0.00 -0.07 0.12 0.00 0.00 -0.05 0.00 9 1 -0.06 0.02 0.00 -0.19 -0.47 0.00 0.20 0.41 0.00 10 1 0.11 0.06 0.00 -0.45 0.05 0.00 -0.13 -0.08 0.00 11 1 -0.12 0.08 0.00 -0.58 -0.13 0.00 -0.45 -0.16 0.00 12 7 0.09 -0.08 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 13 1 -0.60 -0.20 0.00 0.02 0.01 0.00 -0.22 -0.09 0.00 14 1 0.30 0.60 0.00 0.00 -0.01 0.00 0.10 0.19 0.00 22 23 24 A A A Frequencies -- 1200.9574 1316.2157 1353.9483 Red. masses -- 1.1078 1.6176 3.1929 Frc consts -- 0.9414 1.6511 3.4486 IR Inten -- 7.2552 23.5987 22.6474 Raman Activ -- 2.7632 2.3097 3.7434 Depolar (P) -- 0.7455 0.1631 0.4356 Depolar (U) -- 0.8542 0.2804 0.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.05 0.01 0.00 0.16 0.04 0.00 2 6 0.01 0.00 0.00 0.02 -0.14 0.00 -0.12 -0.13 0.00 3 6 -0.01 0.00 0.00 -0.13 -0.02 0.00 0.04 0.29 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.04 0.01 0.00 -0.07 0.07 0.00 6 6 0.02 0.04 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 7 1 0.28 -0.34 0.00 -0.27 0.37 0.00 -0.03 0.03 0.00 8 6 -0.06 -0.02 0.00 0.03 0.07 0.00 0.14 -0.06 0.00 9 1 0.19 0.51 0.00 -0.03 -0.05 0.00 -0.15 -0.51 0.00 10 1 -0.68 -0.15 0.00 -0.24 0.02 0.00 -0.52 -0.20 0.00 11 1 0.15 0.03 0.00 0.76 0.18 0.00 0.01 0.02 0.00 12 7 0.00 0.00 0.00 0.07 0.03 0.00 -0.06 -0.11 0.00 13 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.42 -0.18 0.00 14 1 0.00 0.01 0.00 0.13 0.21 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1365.8944 1496.8135 1537.4703 Red. masses -- 2.9058 2.9238 2.6388 Frc consts -- 3.1941 3.8595 3.6751 IR Inten -- 25.5550 7.0257 82.0279 Raman Activ -- 1.0282 2.2875 1.5435 Depolar (P) -- 0.4104 0.5861 0.7471 Depolar (U) -- 0.5819 0.7391 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.00 0.07 0.15 0.00 0.12 0.00 0.00 2 6 -0.02 0.10 0.00 -0.17 -0.16 0.00 -0.04 0.13 0.00 3 6 0.17 0.00 0.00 0.20 -0.08 0.00 -0.12 -0.15 0.00 4 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.14 -0.16 0.00 0.12 -0.04 0.00 -0.03 -0.14 0.00 6 6 0.08 0.21 0.00 -0.10 -0.09 0.00 -0.07 0.05 0.00 7 1 -0.33 0.38 0.00 -0.31 0.46 0.00 -0.29 0.13 0.00 8 6 -0.10 -0.05 0.00 -0.01 0.10 0.00 0.21 0.06 0.00 9 1 -0.18 -0.53 0.00 0.11 0.56 0.00 -0.20 -0.25 0.00 10 1 -0.36 -0.11 0.00 -0.06 0.11 0.00 -0.60 -0.10 0.00 11 1 0.26 0.08 0.00 -0.24 0.11 0.00 -0.47 -0.13 0.00 12 7 -0.05 -0.04 0.00 -0.07 0.02 0.00 0.03 0.05 0.00 13 1 -0.07 -0.05 0.00 0.12 0.05 0.00 0.18 0.08 0.00 14 1 -0.09 -0.17 0.00 -0.15 -0.26 0.00 0.05 0.10 0.00 28 29 30 A A A Frequencies -- 1625.3275 1659.9896 1682.0679 Red. masses -- 6.0496 2.4586 1.6712 Frc consts -- 9.4159 3.9916 2.7859 IR Inten -- 50.2114 31.8833 298.2644 Raman Activ -- 4.1524 7.4709 29.5661 Depolar (P) -- 0.7038 0.7336 0.5552 Depolar (U) -- 0.8261 0.8463 0.7140 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 0.00 -0.15 -0.07 0.00 0.08 0.04 0.00 2 6 -0.08 0.18 0.00 0.08 0.12 0.00 -0.03 -0.06 0.00 3 6 -0.23 0.28 0.00 0.08 0.08 0.00 -0.09 -0.08 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.25 -0.25 0.00 -0.04 -0.06 0.00 0.02 0.03 0.00 6 6 0.08 -0.21 0.00 -0.10 -0.15 0.00 0.05 0.08 0.00 7 1 -0.26 0.34 0.00 -0.08 -0.03 0.00 0.03 0.01 0.00 8 6 -0.23 0.09 0.00 0.14 0.08 0.00 -0.07 -0.03 0.00 9 1 0.24 0.20 0.00 0.04 0.25 0.00 -0.01 -0.12 0.00 10 1 0.25 0.21 0.00 -0.18 0.02 0.00 0.09 0.00 0.00 11 1 -0.16 -0.17 0.00 0.22 0.01 0.00 -0.11 0.00 0.00 12 7 0.03 -0.05 0.00 0.04 0.04 0.00 0.09 0.08 0.00 13 1 -0.20 -0.08 0.00 -0.59 -0.08 0.00 -0.67 -0.06 0.00 14 1 0.10 0.20 0.00 -0.15 -0.58 0.00 -0.15 -0.66 0.00 31 32 33 A A A Frequencies -- 3180.2701 3199.1983 3205.5074 Red. masses -- 1.0872 1.0929 1.0911 Frc consts -- 6.4784 6.5907 6.6054 IR Inten -- 12.4702 22.0210 4.4640 Raman Activ -- 68.7846 118.2709 88.2355 Depolar (P) -- 0.6260 0.2525 0.2795 Depolar (U) -- 0.7700 0.4032 0.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.07 0.03 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.05 -0.04 0.00 -0.14 -0.13 0.00 0.03 0.03 0.00 8 6 0.01 -0.04 0.00 0.01 -0.07 0.00 0.00 0.01 0.00 9 1 0.81 -0.29 0.00 -0.46 0.16 0.00 0.06 -0.02 0.00 10 1 -0.10 0.48 0.00 -0.17 0.82 0.00 0.02 -0.10 0.00 11 1 0.00 0.00 0.00 -0.03 0.12 0.00 -0.21 0.97 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3234.1185 3635.7908 3750.1836 Red. masses -- 1.0936 1.0452 1.1047 Frc consts -- 6.7395 8.1404 9.1537 IR Inten -- 2.5653 68.7655 27.6322 Raman Activ -- 109.0449 157.3669 62.7807 Depolar (P) -- 0.2024 0.1627 0.7468 Depolar (U) -- 0.3366 0.2799 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.74 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.04 0.04 0.00 -0.06 0.06 0.00 13 1 0.00 0.00 0.00 0.14 -0.70 0.00 0.12 -0.69 0.00 14 1 0.00 0.00 0.00 -0.67 0.22 0.00 0.68 -0.21 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 17 and mass 34.96885 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 127.01888 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 529.979021518.468302048.44732 X 0.99968 0.02515 0.00004 Y -0.02515 0.99968 -0.00025 Z -0.00004 0.00025 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) 0.16343 0.05704 0.04228 Rotational constants (GHZ): 3.40531 1.18853 0.88103 1 imaginary frequencies ignored. Zero-point vibrational energy 280430.1 (Joules/Mol) 67.02440 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.70 322.15 351.34 532.43 583.39 (Kelvin) 610.42 647.72 776.78 841.08 995.14 1005.21 1108.81 1214.26 1229.82 1300.64 1377.94 1445.28 1508.71 1588.30 1634.75 1727.91 1893.74 1948.03 1965.21 2153.58 2212.07 2338.48 2388.35 2420.12 4575.69 4602.93 4612.00 4653.17 5231.09 5395.67 Zero-point correction= 0.106810 (Hartree/Particle) Thermal correction to Energy= 0.113526 Thermal correction to Enthalpy= 0.114470 Thermal correction to Gibbs Free Energy= 0.075541 Sum of electronic and zero-point Energies= -747.090312 Sum of electronic and thermal Energies= -747.083596 Sum of electronic and thermal Enthalpies= -747.082652 Sum of electronic and thermal Free Energies= -747.121581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.239 25.926 81.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.431 Rotational 0.889 2.981 28.890 Vibrational 69.461 19.964 12.611 Vibration 1 0.631 1.863 2.295 Vibration 2 0.649 1.805 1.927 Vibration 3 0.660 1.772 1.772 Vibration 4 0.742 1.534 1.080 Vibration 5 0.770 1.458 0.943 Vibration 6 0.786 1.417 0.878 Vibration 7 0.809 1.360 0.795 Vibration 8 0.895 1.162 0.566 Vibration 9 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.179232D-34 -34.746585 -80.006969 Total V=0 0.241317D+15 14.382588 33.117133 Vib (Bot) 0.693053D-48 -48.159234 -110.890733 Vib (Bot) 1 0.109463D+01 0.039265 0.090412 Vib (Bot) 2 0.881958D+00 -0.054552 -0.125611 Vib (Bot) 3 0.801421D+00 -0.096139 -0.221369 Vib (Bot) 4 0.491951D+00 -0.308078 -0.709376 Vib (Bot) 5 0.437803D+00 -0.358722 -0.825987 Vib (Bot) 6 0.412518D+00 -0.384558 -0.885476 Vib (Bot) 7 0.380868D+00 -0.419226 -0.965303 Vib (Bot) 8 0.293487D+00 -0.532410 -1.225920 Vib (Bot) 9 0.259472D+00 -0.585910 -1.349108 Vib (V=0) 0.933125D+01 0.969940 2.233369 Vib (V=0) 1 0.170341D+01 0.231320 0.532634 Vib (V=0) 2 0.151383D+01 0.180077 0.414642 Vib (V=0) 3 0.144460D+01 0.159749 0.367835 Vib (V=0) 4 0.120144D+01 0.079702 0.183520 Vib (V=0) 5 0.116458D+01 0.066171 0.152363 Vib (V=0) 6 0.114821D+01 0.060020 0.138201 Vib (V=0) 7 0.112854D+01 0.052516 0.120923 Vib (V=0) 8 0.107977D+01 0.033332 0.076749 Vib (V=0) 9 0.106332D+01 0.026663 0.061393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.562675D+08 7.750258 17.845628 Rotational 0.459612D+06 5.662391 13.038137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054724 -0.000235145 -0.000000406 2 6 -0.000149344 0.000257715 0.000000502 3 6 0.000116301 0.000072136 0.000003321 4 17 0.000057942 -0.000069475 -0.000000054 5 6 0.000144901 -0.000075549 -0.000000280 6 6 -0.000067220 0.000010320 0.000000483 7 1 -0.000034883 0.000016970 0.000000004 8 6 -0.000003766 -0.000014498 -0.000000341 9 1 0.000024560 -0.000019435 0.000000139 10 1 -0.000013781 0.000033144 0.000000020 11 1 0.000020669 0.000051212 -0.000000115 12 7 -0.000014969 0.000004710 -0.000010853 13 1 -0.000017376 -0.000009947 0.000004377 14 1 -0.000008309 -0.000022157 0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257715 RMS 0.000071325 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000055( 1) -0.000235( 15) 0.000000( 29) 2 C -0.000149( 2) 0.000258( 16) 0.000001( 30) 3 C 0.000116( 3) 0.000072( 17) 0.000003( 31) 4 Cl 0.000058( 4) -0.000069( 18) 0.000000( 32) 5 C 0.000145( 5) -0.000076( 19) 0.000000( 33) 6 C -0.000067( 6) 0.000010( 20) 0.000000( 34) 7 H -0.000035( 7) 0.000017( 21) 0.000000( 35) 8 C -0.000004( 8) -0.000014( 22) 0.000000( 36) 9 H 0.000025( 9) -0.000019( 23) 0.000000( 37) 10 H -0.000014( 10) 0.000033( 24) 0.000000( 38) 11 H 0.000021( 11) 0.000051( 25) 0.000000( 39) 12 N -0.000015( 12) 0.000005( 26) -0.000011( 40) 13 H -0.000017( 13) -0.000010( 27) 0.000004( 41) 14 H -0.000008( 14) -0.000022( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000257715 RMS 0.000071325 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 --- -0.01983 0.00525 0.00713 0.00925 0.01248 Eigenvalues --- 0.02078 0.02811 0.03205 0.04783 0.05371 Eigenvalues --- 0.05755 0.07093 0.07511 0.07651 0.08870 Eigenvalues --- 0.10359 0.12335 0.16830 0.18256 0.19388 Eigenvalues --- 0.19965 0.24785 0.26153 0.36747 0.40689 Eigenvalues --- 0.55482 0.60548 0.77321 0.82704 0.93480 Eigenvalues --- 1.01487 1.10907 1.17902 1.21736 1.28698 Eigenvalues --- 1.30373 Eigenvalue 1 out of range, new value = 0.019831 Eigenvector: 1 X1 -0.00003 Y1 -0.00001 Z1 0.08418 X2 -0.00001 Y2 -0.00001 Z2 0.03464 X3 -0.00001 Y3 0.00000 Z3 0.00087 X4 0.00001 Y4 0.00001 Z4 -0.01538 X5 -0.00002 Y5 0.00000 Z5 -0.01379 X6 -0.00002 Y6 -0.00002 Z6 0.06161 X7 -0.00001 Y7 0.00001 Z7 -0.06238 X8 -0.00001 Y8 0.00000 Z8 0.02141 X9 -0.00001 Y9 -0.00002 Z9 0.02341 X10 0.00000 Y10 0.00000 Z10 -0.00258 X11 -0.00002 Y11 0.00000 Z11 0.05222 X12 -0.00003 Y12 0.00016 Z12 -0.58269 X13 0.00018 Y13 -0.00002 Z13 0.56637 X14 0.00017 Y14 -0.00032 Z14 0.56529 Angle between quadratic step and forces= 53.42 degrees. Linear search not attempted -- first point. TrRot= 0.000019 0.000008 -0.000013 0.000001 -0.000013 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.39938 -0.00005 0.00000 -0.00031 -0.00029 -1.39967 Y1 -0.98247 -0.00024 0.00000 -0.00042 -0.00042 -0.98289 Z1 -0.00041 0.00000 0.00000 0.00013 0.00010 -0.00031 X2 1.22739 -0.00015 0.00000 -0.00041 -0.00039 1.22700 Y2 -1.02100 0.00026 0.00000 0.00052 0.00053 -1.02048 Z2 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 X3 -2.67559 0.00012 0.00000 0.00012 0.00014 -2.67545 Y3 1.35202 0.00007 0.00000 -0.00003 -0.00002 1.35200 Z3 -0.00012 0.00000 0.00000 0.00007 0.00002 -0.00010 X4 2.77034 0.00006 0.00000 0.00010 0.00012 2.77046 Y4 -3.97577 -0.00007 0.00000 0.00002 0.00004 -3.97573 Z4 -0.00043 0.00000 0.00000 -0.00004 -0.00002 -0.00044 X5 2.67203 0.00014 0.00000 0.00028 0.00030 2.67232 Y5 1.18071 -0.00008 0.00000 0.00000 0.00002 1.18073 Z5 0.00063 0.00000 0.00000 -0.00004 -0.00002 0.00061 X6 -1.24009 -0.00007 0.00000 0.00009 0.00010 -1.23999 Y6 3.59383 0.00001 0.00000 -0.00012 -0.00011 3.59372 Z6 0.00056 0.00000 0.00000 0.00011 0.00008 0.00063 X7 4.71794 -0.00003 0.00000 0.00014 0.00016 4.71810 Y7 1.09119 0.00002 0.00000 -0.00018 -0.00016 1.09103 Z7 0.00091 0.00000 0.00000 -0.00013 -0.00008 0.00083 X8 1.38575 0.00000 0.00000 0.00015 0.00017 1.38591 Y8 3.48575 -0.00001 0.00000 0.00001 0.00002 3.48577 Z8 0.00092 0.00000 0.00000 0.00001 0.00002 0.00094 X9 -2.20006 0.00002 0.00000 0.00033 0.00034 -2.19972 Y9 5.41053 -0.00002 0.00000 -0.00009 -0.00009 5.41044 Z9 0.00077 0.00000 0.00000 0.00010 0.00006 0.00083 X10 2.46092 -0.00001 0.00000 -0.00033 -0.00032 2.46060 Y10 5.23563 0.00003 0.00000 0.00038 0.00039 5.23602 Z10 0.00145 0.00000 0.00000 -0.00004 -0.00002 0.00143 X11 -2.45402 0.00002 0.00000 -0.00023 -0.00021 -2.45422 Y11 -2.74229 0.00005 0.00000 -0.00024 -0.00024 -2.74252 Z11 -0.00091 0.00000 0.00000 0.00010 0.00006 -0.00086 X12 -5.27514 -0.00001 0.00000 0.00003 0.00004 -5.27510 Y12 1.43081 0.00000 0.00000 0.00004 0.00004 1.43085 Z12 -0.00057 -0.00001 0.00000 -0.00042 -0.00050 -0.00107 X13 -6.30953 -0.00002 0.00000 -0.00008 -0.00006 -6.30960 Y13 -0.16450 -0.00001 0.00000 0.00007 0.00007 -0.16443 Z13 -0.00057 0.00000 0.00000 0.00035 0.00026 -0.00031 X14 -6.20565 -0.00001 0.00000 -0.00011 -0.00010 -6.20575 Y14 3.08874 -0.00002 0.00000 -0.00007 -0.00007 3.08867 Z14 0.00036 0.00000 0.00000 0.00010 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.915740D-07 Optimization completed. -- Stationary point found. 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