Entering Gaussian System, Link 0=g03 Input=c00012.gjf Output=c00012.log Initial command: l1.exe .\gxx.inp c00012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- p-Chloroaniline --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11472 -1.20257 0.00019 C 0.27681 -1.20982 0.00001 C -1.83179 0.00914 0.00028 H 0.81565 -2.15186 -0.00005 C 0.97759 -0.00488 -0.00011 C -1.10266 1.21364 0.00015 Cl 2.74085 -0.01368 -0.00037 C 0.28887 1.207 -0.00004 H -1.63328 2.16297 0.00022 H 0.8371 2.14361 -0.00014 H -1.65479 -2.14656 0.0003 N -3.20919 0.01602 0.00069 H -3.73395 -0.84229 -0.00082 H -3.72535 0.87953 -0.00092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114722 -1.202568 0.000194 2 6 0 0.276807 -1.209823 0.000011 3 6 0 -1.831794 0.009143 0.000277 4 1 0 0.815655 -2.151865 -0.000051 5 6 0 0.977586 -0.004882 -0.000111 6 6 0 -1.102659 1.213637 0.000146 7 17 0 2.740847 -0.013681 -0.000368 8 6 0 0.288871 1.206998 -0.000042 9 1 0 -1.633282 2.162968 0.000219 10 1 0 0.837099 2.143612 -0.000143 11 1 0 -1.654794 -2.146556 0.000301 12 7 0 -3.209189 0.016022 0.000687 13 1 0 -3.733949 -0.842285 -0.000815 14 1 0 -3.725349 0.879527 -0.000916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391548 0.000000 3 C 1.407990 2.435586 0.000000 4 H 2.151167 1.085265 3.417447 0.000000 5 C 2.410852 1.393906 2.809416 2.153081 0.000000 6 C 2.416235 2.788563 1.407993 3.873826 2.410852 7 Cl 4.034708 2.739023 4.572699 2.877185 1.763283 8 C 2.788562 2.416850 2.435586 3.399920 1.393908 9 H 3.405252 3.876101 2.162954 4.961358 3.393554 10 H 3.873826 3.399919 3.417448 4.295530 2.153081 11 H 1.087562 2.146754 2.162954 2.470454 3.393552 12 N 2.423170 3.695249 1.377412 4.571553 4.186828 13 H 2.643890 4.027561 2.084016 4.734331 4.785374 14 H 3.339236 4.514714 2.084015 5.459858 4.785372 6 7 8 9 10 6 C 0.000000 7 Cl 4.034706 0.000000 8 C 1.391546 2.739022 0.000000 9 H 1.087562 4.885776 2.146754 0.000000 10 H 2.151166 2.877181 1.085265 2.470457 0.000000 11 H 3.405253 4.885777 3.876101 4.309578 4.961358 12 N 2.423170 5.950111 3.695247 2.663243 4.571552 13 H 3.339237 6.527601 4.514714 3.666654 5.459859 14 H 2.643886 6.527597 4.027556 2.454378 4.734326 11 12 13 14 11 H 0.000000 12 N 2.663248 0.000000 13 H 2.454386 1.006015 0.000000 14 H 3.666658 1.006014 1.721833 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 -1.108705 1.208118 -0.000194 2 6 0 0.282843 1.208426 -0.000011 3 6 0 -1.831817 0.000001 -0.000277 4 1 0 0.826386 2.147766 0.000051 5 6 0 0.977599 0.000002 0.000111 6 6 0 -1.108704 -1.208117 -0.000146 7 17 0 2.740881 0.000000 0.000368 8 6 0 0.282842 -1.208424 0.000042 9 1 0 -1.644059 -2.154788 -0.000219 10 1 0 0.826388 -2.147764 0.000143 11 1 0 -1.644058 2.154790 -0.000301 12 7 0 -3.209229 -0.000002 -0.000687 13 1 0 -3.729698 0.860914 0.000815 14 1 0 -3.729693 -0.860920 0.000916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6011963 0.9647051 0.8229643 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.095148476087 2.283011674912 -0.000367310771 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.095148476087 2.283011674912 -0.000367310771 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.095148476087 2.283011674912 -0.000367310771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.095148476087 2.283011674912 -0.000367310771 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.534495955954 2.283593798813 -0.000021078003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.534495955954 2.283593798813 -0.000021078003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.534495955954 2.283593798813 -0.000021078003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.534495955954 2.283593798813 -0.000021078003 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.461632627388 0.000002073291 -0.000524165788 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.461632627388 0.000002073291 -0.000524165788 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.461632627388 0.000002073291 -0.000524165788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.461632627388 0.000002073291 -0.000524165788 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.561644033750 4.058690115890 0.000097238128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.561644033750 4.058690115890 0.000097238128 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.847393672653 0.000002905835 0.000209079302 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 16 SP 3 bf 49 - 52 1.847393672653 0.000002905835 0.000209079302 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 17 SP 1 bf 53 - 56 1.847393672653 0.000002905835 0.000209079302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.847393672653 0.000002905835 0.000209079302 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -2.095146140094 -2.283010601752 -0.000275378827 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 20 SP 3 bf 64 - 67 -2.095146140094 -2.283010601752 -0.000275378827 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 21 SP 1 bf 68 - 71 -2.095146140094 -2.283010601752 -0.000275378827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -2.095146140094 -2.283010601752 -0.000275378827 0.8000000000D+00 0.1000000000D+01 Atom Cl7 Shell 23 S 6 bf 78 - 78 5.179515372117 0.000000000000 0.000695666396 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 Cl7 Shell 24 SP 6 bf 79 - 82 5.179515372117 0.000000000000 0.000695666396 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 Cl7 Shell 25 SP 3 bf 83 - 86 5.179515372117 0.000000000000 0.000695666396 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 Cl7 Shell 26 SP 1 bf 87 - 90 5.179515372117 0.000000000000 0.000695666396 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 27 D 1 bf 91 - 96 5.179515372117 0.000000000000 0.000695666396 0.7500000000D+00 0.1000000000D+01 Atom C8 Shell 28 S 6 bf 97 - 97 0.534494796144 -2.283591333644 0.000078587098 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 0.534494796144 -2.283591333644 0.000078587098 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 0.534494796144 -2.283591333644 0.000078587098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 31 D 1 bf 106 - 111 0.534494796144 -2.283591333644 0.000078587098 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 -3.106820810331 -4.071959771250 -0.000414311851 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 -3.106820810331 -4.071959771250 -0.000414311851 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 1.561647424269 -4.058685119413 0.000270711019 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 1.561647424269 -4.058685119413 0.000270711019 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -3.106819409294 4.071962831697 -0.000569222566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 -3.106819409294 4.071962831697 -0.000569222566 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 38 S 6 bf 118 - 118 -6.064564250856 -0.000002999460 -0.001297407292 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 -6.064564250856 -0.000002999460 -0.001297407292 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 -6.064564250856 -0.000002999460 -0.001297407292 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 41 D 1 bf 127 - 132 -6.064564250856 -0.000002999460 -0.001297407292 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 -7.048107044405 1.626891610407 0.001540853401 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 -7.048107044405 1.626891610407 0.001540853401 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 44 S 3 bf 135 - 135 -7.048098851065 -1.626902123789 0.001731856110 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 -7.048098851065 -1.626902123789 0.001731856110 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 393.0930229933 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) = -747.196255660 A.U. after 14 cycles Convg = 0.5500D-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. 36 vectors were produced by pass 5. 7 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 76.07 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 -- -101.53432 -14.34949 -10.23708 -10.23224 -10.19544 Alpha occ. eigenvalues -- -10.19544 -10.18901 -10.18901 -9.45047 -7.21438 Alpha occ. eigenvalues -- -7.20470 -7.20459 -0.92548 -0.87043 -0.81259 Alpha occ. eigenvalues -- -0.75003 -0.71143 -0.62222 -0.59627 -0.53137 Alpha occ. eigenvalues -- -0.52790 -0.47357 -0.44325 -0.43741 -0.42456 Alpha occ. eigenvalues -- -0.39295 -0.37325 -0.35330 -0.34853 -0.29971 Alpha occ. eigenvalues -- -0.28719 -0.25366 -0.19599 Alpha virt. eigenvalues -- -0.00270 0.01669 0.03960 0.07419 0.11283 Alpha virt. eigenvalues -- 0.12256 0.16097 0.16349 0.17518 0.19173 Alpha virt. eigenvalues -- 0.24621 0.29437 0.29617 0.32962 0.34198 Alpha virt. eigenvalues -- 0.41741 0.42433 0.43375 0.45679 0.47680 Alpha virt. eigenvalues -- 0.52830 0.53492 0.55633 0.58685 0.59423 Alpha virt. eigenvalues -- 0.59596 0.59851 0.61000 0.61035 0.62671 Alpha virt. eigenvalues -- 0.65812 0.66644 0.67379 0.74538 0.76236 Alpha virt. eigenvalues -- 0.76557 0.82096 0.83284 0.85994 0.86293 Alpha virt. eigenvalues -- 0.87354 0.88740 0.89660 0.90654 0.93714 Alpha virt. eigenvalues -- 0.94168 0.98327 1.00051 1.01803 1.04083 Alpha virt. eigenvalues -- 1.10595 1.13858 1.16639 1.18622 1.24332 Alpha virt. eigenvalues -- 1.33662 1.34983 1.36280 1.42570 1.44207 Alpha virt. eigenvalues -- 1.45862 1.50305 1.50791 1.55978 1.59869 Alpha virt. eigenvalues -- 1.65777 1.77271 1.78155 1.83667 1.85736 Alpha virt. eigenvalues -- 1.95075 1.97098 1.98106 2.02011 2.06390 Alpha virt. eigenvalues -- 2.09627 2.14184 2.17341 2.23572 2.24122 Alpha virt. eigenvalues -- 2.29258 2.30915 2.37373 2.45728 2.46982 Alpha virt. eigenvalues -- 2.58949 2.61817 2.64722 2.69661 2.74373 Alpha virt. eigenvalues -- 2.76704 2.84646 2.88365 3.12268 3.38174 Alpha virt. eigenvalues -- 3.82757 4.06490 4.10622 4.11359 4.27996 Alpha virt. eigenvalues -- 4.32490 4.38976 4.69003 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.53432 -14.34949 -10.23708 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13 H 1S 0.06927 0.00000 0.04528 0.02118 0.05687 134 2S 0.02220 0.00000 -0.00695 0.01179 0.02895 135 14 H 1S 0.06927 0.00000 0.04528 0.02118 0.05687 136 2S 0.02220 0.00000 -0.00695 0.01179 0.02895 126 127 128 129 130 126 3PZ 0.50171 127 4XX 0.00000 0.00050 128 4YY 0.00000 0.00003 0.00123 129 4ZZ 0.00000 -0.00005 -0.00012 0.00100 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00150 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 H 1S 0.00000 0.00001 0.00385 -0.00078 0.00338 134 2S 0.00000 -0.00016 0.00142 -0.00008 0.00045 135 14 H 1S 0.00000 0.00001 0.00385 -0.00078 0.00338 136 2S 0.00000 -0.00016 0.00142 -0.00008 0.00045 131 132 133 134 135 131 4XZ 0.00040 132 4YZ 0.00000 0.00001 133 13 H 1S 0.00000 0.00000 0.20399 134 2S 0.00000 0.00000 0.06315 0.05728 135 14 H 1S 0.00000 0.00000 -0.00107 -0.00746 0.20399 136 2S 0.00000 0.00000 -0.00746 -0.01282 0.06315 136 136 2S 0.05728 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.70241 3 2PX 0.75063 4 2PY 0.73310 5 2PZ 0.61331 6 3S 0.50043 7 3PX 0.21605 8 3PY 0.19736 9 3PZ 0.46596 10 4XX 0.00353 11 4YY 0.00900 12 4ZZ -0.02462 13 4XY 0.01371 14 4XZ 0.00508 15 4YZ 0.00270 16 2 C 1S 1.99190 17 2S 0.71222 18 2PX 0.75986 19 2PY 0.75005 20 2PZ 0.56988 21 3S 0.51858 22 3PX 0.18400 23 3PY 0.22173 24 3PZ 0.41679 25 4XX 0.00245 26 4YY 0.00947 27 4ZZ -0.02490 28 4XY 0.01344 29 4XZ 0.00645 30 4YZ 0.00351 31 3 C 1S 1.99191 32 2S 0.72133 33 2PX 0.69645 34 2PY 0.79180 35 2PZ 0.56995 36 3S 0.37220 37 3PX 0.02212 38 3PY 0.07548 39 3PZ 0.35477 40 4XX 0.00842 41 4YY 0.00230 42 4ZZ -0.02623 43 4XY 0.01547 44 4XZ 0.01665 45 4YZ 0.00624 46 4 H 1S 0.53044 47 2S 0.32069 48 5 C 1S 1.99184 49 2S 0.71138 50 2PX 0.58629 51 2PY 0.78961 52 2PZ 0.65278 53 3S 0.48927 54 3PX 0.19112 55 3PY 0.19622 56 3PZ 0.44786 57 4XX 0.01243 58 4YY 0.00329 59 4ZZ -0.02428 60 4XY 0.01505 61 4XZ 0.00676 62 4YZ 0.00653 63 6 C 1S 1.99182 64 2S 0.70241 65 2PX 0.75063 66 2PY 0.73310 67 2PZ 0.61330 68 3S 0.50043 69 3PX 0.21605 70 3PY 0.19736 71 3PZ 0.46596 72 4XX 0.00353 73 4YY 0.00900 74 4ZZ -0.02462 75 4XY 0.01371 76 4XZ 0.00508 77 4YZ 0.00270 78 7 Cl 1S 1.99865 79 2S 1.98789 80 2PX 1.98818 81 2PY 1.99231 82 2PZ 1.99247 83 3S 1.46255 84 3PX 0.97003 85 3PY 1.32756 86 3PZ 1.31298 87 4S 0.52086 88 4PX 0.23033 89 4PY 0.63765 90 4PZ 0.63995 91 5XX 0.01643 92 5YY -0.02059 93 5ZZ -0.02182 94 5XY 0.00380 95 5XZ 0.00724 96 5YZ 0.00005 97 8 C 1S 1.99190 98 2S 0.71222 99 2PX 0.75986 100 2PY 0.75005 101 2PZ 0.56988 102 3S 0.51858 103 3PX 0.18400 104 3PY 0.22173 105 3PZ 0.41679 106 4XX 0.00245 107 4YY 0.00947 108 4ZZ -0.02490 109 4XY 0.01344 110 4XZ 0.00645 111 4YZ 0.00351 112 9 H 1S 0.53269 113 2S 0.34572 114 10 H 1S 0.53044 115 2S 0.32069 116 11 H 1S 0.53269 117 2S 0.34572 118 12 N 1S 1.99144 119 2S 0.75062 120 2PX 0.77884 121 2PY 0.79274 122 2PZ 1.02262 123 3S 0.86660 124 3PX 0.39655 125 3PY 0.42197 126 3PZ 0.79208 127 4XX 0.01033 128 4YY 0.02209 129 4ZZ -0.02671 130 4XY 0.01286 131 4XZ 0.00365 132 4YZ 0.00006 133 13 H 1S 0.50537 134 2S 0.16056 135 14 H 1S 0.50537 136 2S 0.16056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994785 0.531414 0.536222 -0.035261 -0.039680 -0.054431 2 C 0.531414 4.888679 -0.008975 0.357079 0.535976 -0.040565 3 C 0.536222 -0.008975 4.417953 0.003377 -0.034007 0.536220 4 H -0.035261 0.357079 0.003377 0.569157 -0.041641 0.000781 5 C -0.039680 0.535976 -0.034007 -0.041641 4.964343 -0.039680 6 C -0.054431 -0.040565 0.536220 0.000781 -0.039680 4.994784 7 Cl 0.004225 -0.064697 0.000708 -0.000236 0.226280 0.004225 8 C -0.040565 -0.033512 -0.008975 0.004497 0.535974 0.531416 9 H 0.005748 0.000404 -0.043693 0.000015 0.004822 0.349985 10 H 0.000781 0.004497 0.003377 -0.000191 -0.041641 -0.035261 11 H 0.349985 -0.039969 -0.043693 -0.006335 0.004822 0.005748 12 N -0.070777 0.005322 0.293621 -0.000109 0.000576 -0.070777 13 H -0.007127 -0.000087 -0.016644 -0.000008 0.000000 0.005156 14 H 0.005156 -0.000127 -0.016644 0.000003 0.000000 -0.007127 7 8 9 10 11 12 1 C 0.004225 -0.040565 0.005748 0.000781 0.349985 -0.070777 2 C -0.064697 -0.033512 0.000404 0.004497 -0.039969 0.005322 3 C 0.000708 -0.008975 -0.043693 0.003377 -0.043693 0.293621 4 H -0.000236 0.004497 0.000015 -0.000191 -0.006335 -0.000109 5 C 0.226280 0.535974 0.004822 -0.041641 0.004822 0.000576 6 C 0.004225 0.531416 0.349985 -0.035261 0.005748 -0.070777 7 Cl 16.941258 -0.064697 -0.000161 -0.000235 -0.000161 0.000003 8 C -0.064697 4.888679 -0.039969 0.357079 0.000404 0.005322 9 H -0.000161 -0.039969 0.610430 -0.006335 -0.000193 -0.008531 10 H -0.000235 0.357079 -0.006335 0.569157 0.000015 -0.000109 11 H -0.000161 0.000404 -0.000193 0.000015 0.610430 -0.008531 12 N 0.000003 0.005322 -0.008531 -0.000109 -0.008531 7.049491 13 H 0.000000 -0.000127 -0.000109 0.000003 0.005993 0.320117 14 H 0.000000 -0.000087 0.005993 -0.000008 -0.000109 0.320117 13 14 1 C -0.007127 0.005156 2 C -0.000087 -0.000127 3 C -0.016644 -0.016644 4 H -0.000008 0.000003 5 C 0.000000 0.000000 6 C 0.005156 -0.007127 7 Cl 0.000000 0.000000 8 C -0.000127 -0.000087 9 H -0.000109 0.005993 10 H 0.000003 -0.000008 11 H 0.005993 -0.000109 12 N 0.320117 0.320117 13 H 0.387576 -0.028814 14 H -0.028814 0.387576 Mulliken atomic charges: 1 1 C -0.180476 2 C -0.135441 3 C 0.381150 4 H 0.148872 5 C -0.076144 6 C -0.180475 7 Cl -0.046513 8 C -0.135441 9 H 0.121594 10 H 0.148872 11 H 0.121594 12 N -0.835735 13 H 0.334071 14 H 0.334071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058882 2 C 0.013431 3 C 0.381150 4 H 0.000000 5 C -0.076144 6 C -0.058882 7 Cl -0.046513 8 C 0.013431 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.167592 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.151140 2 C 0.032798 3 C 0.612268 4 H 0.046097 5 C 0.240942 6 C -0.151138 7 Cl -0.360200 8 C 0.032797 9 H 0.007426 10 H 0.046097 11 H 0.007426 12 N -0.802456 13 H 0.219542 14 H 0.219542 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.143714 2 C 0.078895 3 C 0.612268 4 H 0.000000 5 C 0.240942 6 C -0.143712 7 Cl -0.360200 8 C 0.078894 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.363372 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.5166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1326 Y= 0.0000 Z= 0.0050 Tot= 4.1326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7453 YY= -46.5972 ZZ= -57.2326 XY= 0.0000 XZ= -0.0204 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7797 YY= 2.9278 ZZ= -7.7076 XY= 0.0000 XZ= -0.0204 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0351 YYY= 0.0000 ZZZ= 0.0065 XYY= -8.0223 XXY= 0.0000 XXZ= 0.0762 XZZ= 4.8172 YZZ= 0.0000 YYZ= 0.0027 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3840 YYYY= -286.4174 ZZZZ= -59.2104 XXXY= -0.0001 XXXZ= -0.3669 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0980 ZZZY= 0.0030 XXYY= -231.1189 XXZZ= -243.3080 YYZZ= -67.6462 XXYZ= -0.0019 YYXZ= -0.0352 ZZXY= 0.0000 N-N= 3.930930229933D+02 E-N=-2.545463874744D+03 KE= 7.429670777976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.53432 136.90711 2 (A)--O -14.34949 21.95572 3 (A)--O -10.23708 15.88332 4 (A)--O -10.23224 15.88319 5 (A)--O -10.19544 15.87944 6 (A)--O -10.19544 15.88049 7 (A)--O -10.18901 15.88003 8 (A)--O -10.18901 15.88100 9 (A)--O -9.45047 21.54777 10 (A)--O -7.21438 20.52943 11 (A)--O -7.20470 20.55528 12 (A)--O -7.20459 20.55065 13 (A)--O -0.92548 1.81171 14 (A)--O -0.87043 2.07184 15 (A)--O -0.81259 2.18818 16 (A)--O -0.75003 1.59459 17 (A)--O -0.71143 2.01795 18 (A)--O -0.62222 1.40589 19 (A)--O -0.59627 1.68030 20 (A)--O -0.53137 1.26780 21 (A)--O -0.52790 1.37905 22 (A)--O -0.47357 1.71433 23 (A)--O -0.44325 1.49890 24 (A)--O -0.43741 1.46355 25 (A)--O -0.42456 1.22733 26 (A)--O -0.39295 1.07400 27 (A)--O -0.37325 1.89226 28 (A)--O -0.35330 1.42188 29 (A)--O -0.34853 1.58850 30 (A)--O -0.29971 2.33164 31 (A)--O -0.28719 1.80972 32 (A)--O -0.25366 1.12269 33 (A)--O -0.19599 1.58799 34 (A)--V -0.00270 1.35339 35 (A)--V 0.01669 1.58433 36 (A)--V 0.03960 2.00796 37 (A)--V 0.07419 1.19909 38 (A)--V 0.11283 0.98253 39 (A)--V 0.12256 1.31294 40 (A)--V 0.16097 1.05039 41 (A)--V 0.16349 1.74088 42 (A)--V 0.17518 1.17993 43 (A)--V 0.19173 1.28741 44 (A)--V 0.24621 1.91733 45 (A)--V 0.29437 1.50702 46 (A)--V 0.29617 1.56531 47 (A)--V 0.32962 1.74287 48 (A)--V 0.34198 2.05878 49 (A)--V 0.41741 2.16049 50 (A)--V 0.42433 2.65603 51 (A)--V 0.43375 2.22759 52 (A)--V 0.45679 2.61004 53 (A)--V 0.47680 1.64882 54 (A)--V 0.52830 2.06357 55 (A)--V 0.53492 1.88652 56 (A)--V 0.55633 2.28253 57 (A)--V 0.58685 2.42664 58 (A)--V 0.59423 2.09036 59 (A)--V 0.59596 2.03313 60 (A)--V 0.59851 2.47134 61 (A)--V 0.61000 2.47917 62 (A)--V 0.61035 2.21282 63 (A)--V 0.62671 2.11303 64 (A)--V 0.65812 2.20449 65 (A)--V 0.66644 2.34012 66 (A)--V 0.67379 2.45869 67 (A)--V 0.74538 2.52057 68 (A)--V 0.76236 2.36354 69 (A)--V 0.76557 2.37998 70 (A)--V 0.82096 2.74870 71 (A)--V 0.83284 2.79070 72 (A)--V 0.85994 2.61671 73 (A)--V 0.86293 2.58537 74 (A)--V 0.87354 3.13701 75 (A)--V 0.88740 2.62042 76 (A)--V 0.89660 2.92425 77 (A)--V 0.90654 2.61290 78 (A)--V 0.93714 2.81540 79 (A)--V 0.94168 2.47495 80 (A)--V 0.98327 2.58286 81 (A)--V 1.00051 2.60271 82 (A)--V 1.01803 2.35829 83 (A)--V 1.04083 2.31123 84 (A)--V 1.10595 3.06344 85 (A)--V 1.13858 2.32427 86 (A)--V 1.16639 2.52003 87 (A)--V 1.18622 2.36066 88 (A)--V 1.24332 2.39201 89 (A)--V 1.33662 2.51317 90 (A)--V 1.34983 2.75858 91 (A)--V 1.36280 2.76393 92 (A)--V 1.42570 2.53727 93 (A)--V 1.44207 2.61738 94 (A)--V 1.45862 2.64127 95 (A)--V 1.50305 2.69274 96 (A)--V 1.50791 2.69015 97 (A)--V 1.55978 2.78699 98 (A)--V 1.59869 2.77872 99 (A)--V 1.65777 2.82656 100 (A)--V 1.77271 2.98369 101 (A)--V 1.78155 3.20074 102 (A)--V 1.83667 3.29231 103 (A)--V 1.85736 3.29798 104 (A)--V 1.95075 3.13280 105 (A)--V 1.97098 3.50136 106 (A)--V 1.98106 3.46608 107 (A)--V 2.02011 3.61907 108 (A)--V 2.06390 3.67453 109 (A)--V 2.09627 3.46987 110 (A)--V 2.14184 3.33756 111 (A)--V 2.17341 3.54662 112 (A)--V 2.23572 3.46312 113 (A)--V 2.24122 3.64600 114 (A)--V 2.29258 3.56478 115 (A)--V 2.30915 3.56210 116 (A)--V 2.37373 3.93923 117 (A)--V 2.45728 3.72720 118 (A)--V 2.46982 3.98642 119 (A)--V 2.58949 4.30468 120 (A)--V 2.61817 4.06882 121 (A)--V 2.64722 3.93310 122 (A)--V 2.69661 4.43218 123 (A)--V 2.74373 4.56036 124 (A)--V 2.76704 4.57726 125 (A)--V 2.84646 4.63189 126 (A)--V 2.88365 4.58273 127 (A)--V 3.12268 4.98783 128 (A)--V 3.38174 5.34570 129 (A)--V 3.82757 10.13956 130 (A)--V 4.06490 10.56138 131 (A)--V 4.10622 10.35709 132 (A)--V 4.11359 10.19517 133 (A)--V 4.27996 12.81015 134 (A)--V 4.32490 10.16150 135 (A)--V 4.38976 11.50127 136 (A)--V 4.69003 10.50475 Total kinetic energy from orbitals= 7.429670777976D+02 Exact polarizability: 120.604 0.000 79.248 0.010 -0.001 28.372 Approx polarizability: 185.995 0.000 133.444 0.025 -0.002 42.545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136049 -0.000008557 0.000000741 2 6 0.000174104 -0.000004348 0.000001223 3 6 0.000216084 -0.000000091 -0.000021155 4 1 -0.000025122 0.000015090 -0.000000185 5 6 -0.000313262 0.000002341 0.000000182 6 6 -0.000137298 0.000008907 0.000000370 7 17 0.000124850 -0.000000687 -0.000000088 8 6 0.000175563 0.000001949 0.000001343 9 1 -0.000002112 -0.000019327 -0.000000498 10 1 -0.000025413 -0.000014783 -0.000000189 11 1 -0.000002105 0.000019414 -0.000000421 12 7 -0.000027668 -0.000000009 0.000059181 13 1 -0.000010739 0.000003708 -0.000020542 14 1 -0.000010835 -0.000003608 -0.000019962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313262 RMS 0.000079787 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000136( 1) -0.000009( 15) 0.000001( 29) 2 C 0.000174( 2) -0.000004( 16) 0.000001( 30) 3 C 0.000216( 3) 0.000000( 17) -0.000021( 31) 4 H -0.000025( 4) 0.000015( 18) 0.000000( 32) 5 C -0.000313( 5) 0.000002( 19) 0.000000( 33) 6 C -0.000137( 6) 0.000009( 20) 0.000000( 34) 7 Cl 0.000125( 7) -0.000001( 21) 0.000000( 35) 8 C 0.000176( 8) 0.000002( 22) 0.000001( 36) 9 H -0.000002( 9) -0.000019( 23) 0.000000( 37) 10 H -0.000025( 10) -0.000015( 24) 0.000000( 38) 11 H -0.000002( 11) 0.000019( 25) 0.000000( 39) 12 N -0.000028( 12) 0.000000( 26) 0.000059( 40) 13 H -0.000011( 13) 0.000004( 27) -0.000021( 41) 14 H -0.000011( 14) -0.000004( 28) -0.000020( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000313262 RMS 0.000079787 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 393.0930229933 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 393.0930229933 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) = -747.199543606 A.U. after 10 cycles Convg = 0.7154D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53883 -14.34354 -10.23446 -10.23245 -10.19511 Alpha occ. eigenvalues -- -10.19511 -10.18684 -10.18684 -9.45503 -7.21885 Alpha occ. eigenvalues -- -7.20929 -7.20922 -0.92045 -0.87186 -0.81289 Alpha occ. eigenvalues -- -0.74873 -0.71017 -0.62045 -0.59433 -0.52885 Alpha occ. eigenvalues -- -0.52290 -0.47329 -0.44122 -0.43664 -0.42322 Alpha occ. eigenvalues -- -0.39155 -0.37382 -0.35207 -0.34874 -0.30426 Alpha occ. eigenvalues -- -0.28743 -0.25239 -0.19366 Alpha virt. eigenvalues -- -0.00139 0.01797 0.03707 0.08285 0.11898 Alpha virt. eigenvalues -- 0.12393 0.16438 0.16495 0.17565 0.19396 Alpha virt. eigenvalues -- 0.24717 0.29520 0.29544 0.33161 0.34519 Alpha virt. eigenvalues -- 0.41344 0.41969 0.43064 0.45133 0.47790 Alpha virt. eigenvalues -- 0.52970 0.53701 0.55809 0.59022 0.59558 Alpha virt. eigenvalues -- 0.59721 0.59870 0.61033 0.61117 0.62850 Alpha virt. eigenvalues -- 0.65939 0.66682 0.68012 0.74880 0.76395 Alpha virt. eigenvalues -- 0.76637 0.82150 0.83461 0.86089 0.86180 Alpha virt. eigenvalues -- 0.88038 0.88254 0.90175 0.90809 0.93570 Alpha virt. eigenvalues -- 0.93861 0.98419 1.00246 1.02125 1.04141 Alpha virt. eigenvalues -- 1.10312 1.13988 1.16973 1.18686 1.24467 Alpha virt. eigenvalues -- 1.34029 1.34787 1.36385 1.42754 1.44325 Alpha virt. eigenvalues -- 1.46015 1.50605 1.50916 1.55948 1.60290 Alpha virt. eigenvalues -- 1.66346 1.77468 1.78327 1.83809 1.85931 Alpha virt. eigenvalues -- 1.95401 1.97214 1.98196 2.02195 2.06525 Alpha virt. eigenvalues -- 2.09814 2.14315 2.17472 2.23633 2.24596 Alpha virt. eigenvalues -- 2.29386 2.31045 2.37794 2.46068 2.47280 Alpha virt. eigenvalues -- 2.59184 2.61932 2.64849 2.69799 2.74504 Alpha virt. eigenvalues -- 2.76833 2.84773 2.88626 3.12529 3.38309 Alpha virt. eigenvalues -- 3.83407 4.06463 4.10807 4.11486 4.27770 Alpha virt. eigenvalues -- 4.32617 4.38924 4.69147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992508 0.533343 0.534846 -0.034863 -0.040048 -0.054519 2 C 0.533343 4.885498 -0.008965 0.356788 0.536644 -0.040762 3 C 0.534846 -0.008965 4.411170 0.003391 -0.033763 0.534845 4 H -0.034863 0.356788 0.003391 0.575700 -0.043348 0.000784 5 C -0.040048 0.536644 -0.033763 -0.043348 4.972235 -0.040048 6 C -0.054519 -0.040762 0.534845 0.000784 -0.040048 4.992507 7 Cl 0.004258 -0.064689 0.000706 -0.000316 0.220178 0.004258 8 C -0.040762 -0.031748 -0.008965 0.004482 0.536642 0.533345 9 H 0.005721 0.000419 -0.042153 0.000015 0.004796 0.350737 10 H 0.000784 0.004482 0.003391 -0.000194 -0.043348 -0.034863 11 H 0.350737 -0.040210 -0.042153 -0.006336 0.004796 0.005721 12 N -0.070526 0.005286 0.300063 -0.000110 0.000598 -0.070525 13 H -0.006976 -0.000071 -0.017020 -0.000008 -0.000001 0.005051 14 H 0.005051 -0.000127 -0.017020 0.000003 -0.000001 -0.006976 7 8 9 10 11 12 1 C 0.004258 -0.040762 0.005721 0.000784 0.350737 -0.070526 2 C -0.064689 -0.031748 0.000419 0.004482 -0.040210 0.005286 3 C 0.000706 -0.008965 -0.042153 0.003391 -0.042153 0.300063 4 H -0.000316 0.004482 0.000015 -0.000194 -0.006336 -0.000110 5 C 0.220178 0.536642 0.004796 -0.043348 0.004796 0.000598 6 C 0.004258 0.533345 0.350737 -0.034863 0.005721 -0.070525 7 Cl 16.964890 -0.064689 -0.000163 -0.000316 -0.000163 0.000003 8 C -0.064689 4.885498 -0.040210 0.356788 0.000419 0.005286 9 H -0.000163 -0.040210 0.603108 -0.006336 -0.000190 -0.008323 10 H -0.000316 0.356788 -0.006336 0.575700 0.000015 -0.000110 11 H -0.000163 0.000419 -0.000190 0.000015 0.603108 -0.008323 12 N 0.000003 0.005286 -0.008323 -0.000110 -0.008323 7.037804 13 H 0.000000 -0.000127 -0.000105 0.000003 0.005777 0.320700 14 H 0.000000 -0.000071 0.005778 -0.000008 -0.000105 0.320700 13 14 1 C -0.006976 0.005051 2 C -0.000071 -0.000127 3 C -0.017020 -0.017020 4 H -0.000008 0.000003 5 C -0.000001 -0.000001 6 C 0.005051 -0.006976 7 Cl 0.000000 0.000000 8 C -0.000127 -0.000071 9 H -0.000105 0.005778 10 H 0.000003 -0.000008 11 H 0.005777 -0.000105 12 N 0.320700 0.320700 13 H 0.380913 -0.027756 14 H -0.027756 0.380913 Mulliken atomic charges: 1 1 C -0.179555 2 C -0.135890 3 C 0.381626 4 H 0.144013 5 C -0.075332 6 C -0.179554 7 Cl -0.063957 8 C -0.135890 9 H 0.126906 10 H 0.144013 11 H 0.126906 12 N -0.832523 13 H 0.339618 14 H 0.339618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052649 2 C 0.008123 3 C 0.381626 4 H 0.000000 5 C -0.075332 6 C -0.052648 7 Cl -0.063957 8 C 0.008123 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.153287 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.156830 2 C 0.038849 3 C 0.622966 4 H 0.042586 5 C 0.231682 6 C -0.156828 7 Cl -0.376294 8 C 0.038848 9 H 0.011782 10 H 0.042586 11 H 0.011782 12 N -0.804290 13 H 0.226581 14 H 0.226581 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.145049 2 C 0.081435 3 C 0.622966 4 H 0.000000 5 C 0.231682 6 C -0.145046 7 Cl -0.376294 8 C 0.081434 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.351129 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.3065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7125 Y= 0.0000 Z= 0.0049 Tot= 4.7125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4710 YY= -46.5743 ZZ= -57.2472 XY= 0.0000 XZ= -0.0205 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9599 YY= 2.8565 ZZ= -7.8164 XY= 0.0000 XZ= -0.0205 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.6386 YYY= 0.0000 ZZZ= 0.0064 XYY= -8.8603 XXY= 0.0000 XXZ= 0.0757 XZZ= 4.4596 YZZ= 0.0000 YYZ= 0.0026 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.4943 YYYY= -286.2665 ZZZZ= -59.2542 XXXY= -0.0001 XXXZ= -0.3673 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0980 ZZZY= 0.0030 XXYY= -230.2998 XXZZ= -243.2356 YYZZ= -67.6539 XXYZ= -0.0019 YYXZ= -0.0353 ZZXY= 0.0000 N-N= 3.930930229933D+02 E-N=-2.545494244452D+03 KE= 7.429650984971D+02 Exact polarizability: 120.876 0.000 79.147 0.010 -0.001 28.377 Approx polarizability: 186.788 0.000 133.151 0.025 -0.002 42.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544524 0.000686391 -0.000000890 2 6 0.000122067 0.000013674 -0.000001238 3 6 -0.003065882 -0.000000999 0.000019796 4 1 -0.000097013 0.000108673 0.000000209 5 6 -0.002181350 -0.000000779 -0.000000447 6 6 0.000543179 -0.000685368 -0.000000462 7 17 0.001753995 0.000000062 0.000000296 8 6 0.000123499 -0.000013020 -0.000001356 9 1 0.000059217 0.000166860 0.000000495 10 1 -0.000097154 -0.000108729 0.000000215 11 1 0.000059031 -0.000166926 0.000000423 12 7 0.002981244 0.000000153 -0.000052913 13 1 -0.000372649 0.000100803 0.000018237 14 1 -0.000372708 -0.000100796 0.000017635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065882 RMS 0.000817841 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 393.0930229933 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 393.0930229933 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) = -747.193398403 A.U. after 10 cycles Convg = 0.6853D-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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52986 -14.35553 -10.23968 -10.23200 -10.19577 Alpha occ. eigenvalues -- -10.19576 -10.19118 -10.19118 -9.44595 -7.20995 Alpha occ. eigenvalues -- -7.20014 -7.20001 -0.93065 -0.86921 -0.81214 Alpha occ. eigenvalues -- -0.75135 -0.71267 -0.62407 -0.59829 -0.53396 Alpha occ. eigenvalues -- -0.53300 -0.47396 -0.44524 -0.43809 -0.42591 Alpha occ. eigenvalues -- -0.39472 -0.37250 -0.35451 -0.34842 -0.29510 Alpha occ. eigenvalues -- -0.28676 -0.25494 -0.19816 Alpha virt. eigenvalues -- -0.00399 0.01540 0.04153 0.06592 0.10602 Alpha virt. eigenvalues -- 0.12094 0.15744 0.16207 0.17505 0.19016 Alpha virt. eigenvalues -- 0.24501 0.29357 0.29679 0.32759 0.33868 Alpha virt. eigenvalues -- 0.42008 0.43051 0.43686 0.46215 0.47568 Alpha virt. eigenvalues -- 0.52684 0.53278 0.55458 0.58326 0.59313 Alpha virt. eigenvalues -- 0.59464 0.59830 0.60949 0.60960 0.62520 Alpha virt. eigenvalues -- 0.65692 0.66606 0.66747 0.74158 0.75888 Alpha virt. eigenvalues -- 0.76718 0.82025 0.83060 0.85935 0.86329 Alpha virt. eigenvalues -- 0.86674 0.89162 0.89224 0.90551 0.93858 Alpha virt. eigenvalues -- 0.94477 0.98238 0.99858 1.01494 1.04027 Alpha virt. eigenvalues -- 1.10879 1.13731 1.16306 1.18562 1.24196 Alpha virt. eigenvalues -- 1.33292 1.35174 1.36176 1.42388 1.44089 Alpha virt. eigenvalues -- 1.45707 1.50010 1.50668 1.56009 1.59450 Alpha virt. eigenvalues -- 1.65204 1.77073 1.77982 1.83511 1.85552 Alpha virt. eigenvalues -- 1.94747 1.96981 1.98017 2.01828 2.06252 Alpha virt. eigenvalues -- 2.09440 2.14054 2.17211 2.23510 2.23652 Alpha virt. eigenvalues -- 2.29130 2.30786 2.36951 2.45389 2.46677 Alpha virt. eigenvalues -- 2.58716 2.61701 2.64597 2.69524 2.74243 Alpha virt. eigenvalues -- 2.76576 2.84518 2.88105 3.12008 3.38040 Alpha virt. eigenvalues -- 3.82101 4.06511 4.10442 4.11231 4.28212 Alpha virt. eigenvalues -- 4.32365 4.39037 4.68861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997259 0.529378 0.537485 -0.035644 -0.039311 -0.054380 2 C 0.529378 4.892266 -0.009006 0.357333 0.535086 -0.040330 3 C 0.537485 -0.009006 4.425418 0.003364 -0.034251 0.537484 4 H -0.035644 0.357333 0.003364 0.562722 -0.039975 0.000779 5 C -0.039311 0.535086 -0.034251 -0.039975 4.957338 -0.039311 6 C -0.054380 -0.040330 0.537484 0.000779 -0.039311 4.997259 7 Cl 0.004193 -0.064722 0.000710 -0.000158 0.232096 0.004193 8 C -0.040330 -0.035354 -0.009006 0.004513 0.535085 0.529380 9 H 0.005774 0.000389 -0.045271 0.000015 0.004848 0.349162 10 H 0.000779 0.004513 0.003364 -0.000188 -0.039975 -0.035644 11 H 0.349163 -0.039705 -0.045271 -0.006336 0.004848 0.005774 12 N -0.071011 0.005357 0.286930 -0.000109 0.000554 -0.071011 13 H -0.007280 -0.000103 -0.016244 -0.000008 0.000001 0.005263 14 H 0.005263 -0.000128 -0.016244 0.000003 0.000001 -0.007280 7 8 9 10 11 12 1 C 0.004193 -0.040330 0.005774 0.000779 0.349163 -0.071011 2 C -0.064722 -0.035354 0.000389 0.004513 -0.039705 0.005357 3 C 0.000710 -0.009006 -0.045271 0.003364 -0.045271 0.286930 4 H -0.000158 0.004513 0.000015 -0.000188 -0.006336 -0.000109 5 C 0.232096 0.535085 0.004848 -0.039975 0.004848 0.000554 6 C 0.004193 0.529380 0.349162 -0.035644 0.005774 -0.071011 7 Cl 16.917893 -0.064722 -0.000159 -0.000158 -0.000159 0.000003 8 C -0.064722 4.892265 -0.039705 0.357333 0.000389 0.005357 9 H -0.000159 -0.039705 0.617873 -0.006336 -0.000196 -0.008745 10 H -0.000158 0.357333 -0.006336 0.562722 0.000015 -0.000109 11 H -0.000159 0.000389 -0.000196 0.000015 0.617874 -0.008745 12 N 0.000003 0.005357 -0.008745 -0.000109 -0.008745 7.061418 13 H 0.000000 -0.000128 -0.000113 0.000003 0.006219 0.319419 14 H 0.000000 -0.000103 0.006219 -0.000008 -0.000113 0.319419 13 14 1 C -0.007280 0.005263 2 C -0.000103 -0.000128 3 C -0.016244 -0.016244 4 H -0.000008 0.000003 5 C 0.000001 0.000001 6 C 0.005263 -0.007280 7 Cl 0.000000 0.000000 8 C -0.000128 -0.000103 9 H -0.000113 0.006219 10 H 0.000003 -0.000008 11 H 0.006219 -0.000113 12 N 0.319419 0.319419 13 H 0.394379 -0.029900 14 H -0.029900 0.394379 Mulliken atomic charges: 1 1 C -0.181337 2 C -0.134973 3 C 0.380540 4 H 0.153689 5 C -0.077034 6 C -0.181337 7 Cl -0.029011 8 C -0.134973 9 H 0.116244 10 H 0.153689 11 H 0.116244 12 N -0.838727 13 H 0.328493 14 H 0.328493 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065094 2 C 0.018716 3 C 0.380540 4 H 0.000000 5 C -0.077034 6 C -0.065093 7 Cl -0.029011 8 C 0.018716 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.181741 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.145315 2 C 0.026733 3 C 0.601022 4 H 0.049594 5 C 0.250259 6 C -0.145313 7 Cl -0.344223 8 C 0.026733 9 H 0.003048 10 H 0.049594 11 H 0.003048 12 N -0.800081 13 H 0.212450 14 H 0.212450 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142267 2 C 0.076327 3 C 0.601022 4 H 0.000000 5 C 0.250259 6 C -0.142265 7 Cl -0.344223 8 C 0.076327 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.375181 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.7265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5538 Y= 0.0000 Z= 0.0050 Tot= 3.5538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0155 YY= -46.6233 ZZ= -57.2186 XY= 0.0000 XZ= -0.0204 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6036 YY= 2.9959 ZZ= -7.5995 XY= 0.0000 XZ= -0.0204 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.4498 YYY= 0.0000 ZZZ= 0.0066 XYY= -7.1824 XXY= 0.0000 XXZ= 0.0767 XZZ= 5.1745 YZZ= 0.0000 YYZ= 0.0027 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.2787 YYYY= -286.5920 ZZZZ= -59.1679 XXXY= -0.0001 XXXZ= -0.3663 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0980 ZZZY= 0.0030 XXYY= -231.9533 XXZZ= -243.3778 YYZZ= -67.6412 XXYZ= -0.0018 YYXZ= -0.0350 ZZXY= 0.0000 N-N= 3.930930229933D+02 E-N=-2.545433089665D+03 KE= 7.429689765760D+02 Exact polarizability: 120.379 0.000 79.347 0.010 -0.001 28.370 Approx polarizability: 185.355 0.000 133.732 0.024 -0.002 42.542 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788385 -0.000649533 -0.000000596 2 6 0.000194655 0.000022589 -0.000001220 3 6 0.003452906 -0.000000976 0.000022543 4 1 0.000053042 -0.000131822 0.000000162 5 6 0.001596929 -0.000000776 0.000000079 6 6 -0.000789714 0.000650539 -0.000000282 7 17 -0.001456489 0.000000064 -0.000000116 8 6 0.000196078 -0.000021935 -0.000001341 9 1 -0.000072256 -0.000137433 0.000000507 10 1 0.000052900 0.000131767 0.000000166 11 1 -0.000072441 0.000137367 0.000000424 12 7 -0.003022273 0.000000142 -0.000065559 13 1 0.000327555 -0.000088393 0.000022893 14 1 0.000327495 0.000088402 0.000022339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452906 RMS 0.000819704 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 393.0930229933 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 393.0930230456 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) = -747.196397160 A.U. after 10 cycles Convg = 0.2473D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53433 -14.34950 -10.23709 -10.23225 -10.19677 Alpha occ. eigenvalues -- -10.19413 -10.19030 -10.18774 -9.45048 -7.21439 Alpha occ. eigenvalues -- -7.20471 -7.20461 -0.92549 -0.87045 -0.81261 Alpha occ. eigenvalues -- -0.75004 -0.71145 -0.62225 -0.59628 -0.53141 Alpha occ. eigenvalues -- -0.52790 -0.47361 -0.44327 -0.43744 -0.42455 Alpha occ. eigenvalues -- -0.39297 -0.37323 -0.35326 -0.34854 -0.29972 Alpha occ. eigenvalues -- -0.28722 -0.25364 -0.19601 Alpha virt. eigenvalues -- -0.00272 0.01669 0.03953 0.07401 0.11224 Alpha virt. eigenvalues -- 0.12295 0.16116 0.16350 0.17396 0.19308 Alpha virt. eigenvalues -- 0.24616 0.29408 0.29643 0.32964 0.34201 Alpha virt. eigenvalues -- 0.41735 0.42429 0.43384 0.45678 0.47679 Alpha virt. eigenvalues -- 0.52825 0.53490 0.55629 0.58683 0.59392 Alpha virt. eigenvalues -- 0.59597 0.59869 0.61009 0.61031 0.62680 Alpha virt. eigenvalues -- 0.65810 0.66647 0.67378 0.74541 0.76237 Alpha virt. eigenvalues -- 0.76555 0.82020 0.83352 0.85962 0.86307 Alpha virt. eigenvalues -- 0.87346 0.88739 0.89672 0.90674 0.93716 Alpha virt. eigenvalues -- 0.94168 0.98311 1.00063 1.01806 1.04083 Alpha virt. eigenvalues -- 1.10595 1.13858 1.16636 1.18625 1.24330 Alpha virt. eigenvalues -- 1.33661 1.34981 1.36281 1.42571 1.44204 Alpha virt. eigenvalues -- 1.45861 1.50305 1.50792 1.55977 1.59868 Alpha virt. eigenvalues -- 1.65776 1.77270 1.78154 1.83666 1.85733 Alpha virt. eigenvalues -- 1.95074 1.97097 1.98107 2.02010 2.06390 Alpha virt. eigenvalues -- 2.09626 2.14183 2.17341 2.23571 2.24122 Alpha virt. eigenvalues -- 2.29257 2.30914 2.37372 2.45727 2.46982 Alpha virt. eigenvalues -- 2.58947 2.61816 2.64722 2.69660 2.74372 Alpha virt. eigenvalues -- 2.76703 2.84645 2.88364 3.12267 3.38173 Alpha virt. eigenvalues -- 3.82756 4.06487 4.10614 4.11367 4.27995 Alpha virt. eigenvalues -- 4.32490 4.38975 4.69002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999398 0.529724 0.536996 -0.036857 -0.039497 -0.054427 2 C 0.529724 4.892567 -0.008662 0.355870 0.537173 -0.040788 3 C 0.536996 -0.008662 4.418022 0.003484 -0.034005 0.535344 4 H -0.036857 0.355870 0.003484 0.582199 -0.042178 0.000758 5 C -0.039497 0.537173 -0.034005 -0.042178 4.964420 -0.039851 6 C -0.054427 -0.040788 0.535344 0.000758 -0.039851 4.990490 7 Cl 0.004304 -0.065309 0.000709 -0.000154 0.226260 0.004148 8 C -0.040358 -0.033511 -0.009277 0.004606 0.534682 0.533035 9 H 0.005592 0.000439 -0.043337 0.000015 0.004704 0.351756 10 H 0.000803 0.004392 0.003274 -0.000191 -0.041106 -0.033714 11 H 0.348005 -0.041658 -0.044036 -0.006599 0.004943 0.005909 12 N -0.071154 0.005362 0.293625 -0.000111 0.000576 -0.070398 13 H -0.007310 -0.000096 -0.017161 -0.000008 0.000001 0.005195 14 H 0.005117 -0.000122 -0.016132 0.000003 -0.000001 -0.006949 7 8 9 10 11 12 1 C 0.004304 -0.040358 0.005592 0.000803 0.348005 -0.071154 2 C -0.065309 -0.033511 0.000439 0.004392 -0.041658 0.005362 3 C 0.000709 -0.009277 -0.043337 0.003274 -0.044036 0.293625 4 H -0.000154 0.004606 0.000015 -0.000191 -0.006599 -0.000111 5 C 0.226260 0.534682 0.004704 -0.041106 0.004943 0.000576 6 C 0.004148 0.533035 0.351756 -0.033714 0.005909 -0.070398 7 Cl 16.941251 -0.064082 -0.000158 -0.000314 -0.000164 0.000003 8 C -0.064082 4.885110 -0.038335 0.358110 0.000368 0.005283 9 H -0.000158 -0.038335 0.596539 -0.006081 -0.000193 -0.008302 10 H -0.000314 0.358110 -0.006081 0.556461 0.000015 -0.000108 11 H -0.000164 0.000368 -0.000193 0.000015 0.624704 -0.008768 12 N 0.000003 0.005283 -0.008302 -0.000108 -0.008768 7.049506 13 H 0.000000 -0.000132 -0.000103 0.000003 0.006152 0.319850 14 H 0.000000 -0.000078 0.005837 -0.000008 -0.000115 0.320340 13 14 1 C -0.007310 0.005117 2 C -0.000096 -0.000122 3 C -0.017161 -0.016132 4 H -0.000008 0.000003 5 C 0.000001 -0.000001 6 C 0.005195 -0.006949 7 Cl 0.000000 0.000000 8 C -0.000132 -0.000078 9 H -0.000103 0.005837 10 H 0.000003 -0.000008 11 H 0.006152 -0.000115 12 N 0.319850 0.320340 13 H 0.392772 -0.028814 14 H -0.028814 0.382454 Mulliken atomic charges: 1 1 C -0.180336 2 C -0.135380 3 C 0.381156 4 H 0.139163 5 C -0.076122 6 C -0.180509 7 Cl -0.046495 8 C -0.135420 9 H 0.131628 10 H 0.158463 11 H 0.111438 12 N -0.835704 13 H 0.329652 14 H 0.338467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068898 2 C 0.003782 3 C 0.381156 4 H 0.000000 5 C -0.076122 6 C -0.048880 7 Cl -0.046495 8 C 0.023043 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.167585 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.152485 2 C 0.030685 3 C 0.612305 4 H 0.038848 5 C 0.241102 6 C -0.149773 7 Cl -0.360187 8 C 0.034758 9 H 0.015147 10 H 0.053301 11 H -0.000336 12 N -0.802402 13 H 0.215073 14 H 0.223965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.152821 2 C 0.069532 3 C 0.612305 4 H 0.000000 5 C 0.241102 6 C -0.134626 7 Cl -0.360187 8 C 0.088059 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.363364 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.5192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1323 Y= -0.3806 Z= 0.0050 Tot= 4.1498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7455 YY= -46.6002 ZZ= -57.2328 XY= 0.1776 XZ= -0.0205 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7807 YY= 2.9260 ZZ= -7.7066 XY= 0.1776 XZ= -0.0205 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0307 YYY= -1.9553 ZZZ= 0.0065 XYY= -8.0207 XXY= -1.2616 XXZ= 0.0762 XZZ= 4.8175 YZZ= -0.2087 YYZ= 0.0027 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3882 YYYY= -286.4496 ZZZZ= -59.2107 XXXY= 1.7497 XXXZ= -0.3669 YYYX= 0.9333 YYYZ= 0.0019 ZZZX= -0.0980 ZZZY= 0.0030 XXYY= -231.1301 XXZZ= -243.3085 YYZZ= -67.6481 XXYZ= -0.0022 YYXZ= -0.0352 ZZXY= 0.0815 N-N= 3.930930230456D+02 E-N=-2.545463447589D+03 KE= 7.429670633659D+02 Exact polarizability: 120.603 -0.100 79.251 0.010 -0.001 28.373 Approx polarizability: 185.995 -0.195 133.454 0.025 -0.002 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287985 -0.000162479 -0.000000673 2 6 0.000422854 -0.000284709 -0.000001186 3 6 0.000211463 0.000212216 0.000021137 4 1 0.000103306 0.000037680 0.000000199 5 6 -0.000310666 0.000437473 -0.000000187 6 6 0.000009232 -0.000179673 -0.000000418 7 17 0.000124063 0.000236094 0.000000087 8 6 -0.000065006 -0.000291957 -0.000001365 9 1 0.000173103 0.000123732 0.000000473 10 1 -0.000143912 0.000040843 0.000000164 11 1 -0.000187547 0.000112861 0.000000433 12 7 -0.000021845 0.000166960 -0.000059147 13 1 0.000048245 -0.000221747 0.000021196 14 1 -0.000075305 -0.000227295 0.000019287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437473 RMS 0.000169693 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 393.0930229933 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 393.0930229411 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) = -747.196397155 A.U. after 10 cycles Convg = 0.2473D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53433 -14.34950 -10.23709 -10.23225 -10.19677 Alpha occ. eigenvalues -- -10.19413 -10.19030 -10.18774 -9.45048 -7.21439 Alpha occ. eigenvalues -- -7.20471 -7.20461 -0.92549 -0.87045 -0.81261 Alpha occ. eigenvalues -- -0.75004 -0.71145 -0.62225 -0.59628 -0.53141 Alpha occ. eigenvalues -- -0.52790 -0.47361 -0.44327 -0.43744 -0.42455 Alpha occ. eigenvalues -- -0.39297 -0.37323 -0.35326 -0.34854 -0.29972 Alpha occ. eigenvalues -- -0.28722 -0.25364 -0.19601 Alpha virt. eigenvalues -- -0.00272 0.01669 0.03953 0.07401 0.11224 Alpha virt. eigenvalues -- 0.12295 0.16116 0.16350 0.17396 0.19308 Alpha virt. eigenvalues -- 0.24616 0.29408 0.29643 0.32964 0.34201 Alpha virt. eigenvalues -- 0.41735 0.42429 0.43384 0.45678 0.47679 Alpha virt. eigenvalues -- 0.52825 0.53490 0.55629 0.58683 0.59392 Alpha virt. eigenvalues -- 0.59597 0.59869 0.61009 0.61031 0.62680 Alpha virt. eigenvalues -- 0.65810 0.66647 0.67378 0.74541 0.76237 Alpha virt. eigenvalues -- 0.76555 0.82020 0.83352 0.85962 0.86307 Alpha virt. eigenvalues -- 0.87346 0.88739 0.89672 0.90674 0.93716 Alpha virt. eigenvalues -- 0.94168 0.98311 1.00063 1.01806 1.04083 Alpha virt. eigenvalues -- 1.10595 1.13858 1.16636 1.18625 1.24330 Alpha virt. eigenvalues -- 1.33661 1.34981 1.36281 1.42571 1.44204 Alpha virt. eigenvalues -- 1.45861 1.50305 1.50792 1.55977 1.59868 Alpha virt. eigenvalues -- 1.65776 1.77270 1.78154 1.83666 1.85733 Alpha virt. eigenvalues -- 1.95074 1.97097 1.98107 2.02010 2.06390 Alpha virt. eigenvalues -- 2.09626 2.14183 2.17341 2.23571 2.24122 Alpha virt. eigenvalues -- 2.29257 2.30914 2.37372 2.45727 2.46982 Alpha virt. eigenvalues -- 2.58947 2.61816 2.64722 2.69660 2.74372 Alpha virt. eigenvalues -- 2.76703 2.84645 2.88364 3.12267 3.38173 Alpha virt. eigenvalues -- 3.82756 4.06487 4.10614 4.11367 4.27995 Alpha virt. eigenvalues -- 4.32490 4.38975 4.69002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990491 0.533033 0.535346 -0.033714 -0.039851 -0.054427 2 C 0.533033 4.885110 -0.009277 0.358110 0.534683 -0.040358 3 C 0.535346 -0.009277 4.418022 0.003274 -0.034005 0.536995 4 H -0.033714 0.358110 0.003274 0.556461 -0.041106 0.000803 5 C -0.039851 0.534683 -0.034005 -0.041106 4.964420 -0.039497 6 C -0.054427 -0.040358 0.536995 0.000803 -0.039497 4.999397 7 Cl 0.004148 -0.064082 0.000709 -0.000314 0.226260 0.004304 8 C -0.040788 -0.033511 -0.008662 0.004392 0.537172 0.529726 9 H 0.005909 0.000368 -0.044036 0.000015 0.004943 0.348005 10 H 0.000758 0.004606 0.003484 -0.000191 -0.042178 -0.036857 11 H 0.351756 -0.038335 -0.043337 -0.006081 0.004704 0.005592 12 N -0.070398 0.005283 0.293625 -0.000108 0.000576 -0.071154 13 H -0.006949 -0.000078 -0.016132 -0.000008 -0.000001 0.005117 14 H 0.005195 -0.000132 -0.017161 0.000003 0.000001 -0.007310 7 8 9 10 11 12 1 C 0.004148 -0.040788 0.005909 0.000758 0.351756 -0.070398 2 C -0.064082 -0.033511 0.000368 0.004606 -0.038335 0.005283 3 C 0.000709 -0.008662 -0.044036 0.003484 -0.043337 0.293625 4 H -0.000314 0.004392 0.000015 -0.000191 -0.006081 -0.000108 5 C 0.226260 0.537172 0.004943 -0.042178 0.004704 0.000576 6 C 0.004304 0.529726 0.348005 -0.036857 0.005592 -0.071154 7 Cl 16.941251 -0.065309 -0.000164 -0.000154 -0.000158 0.000003 8 C -0.065309 4.892567 -0.041658 0.355870 0.000439 0.005362 9 H -0.000164 -0.041658 0.624704 -0.006599 -0.000193 -0.008768 10 H -0.000154 0.355870 -0.006599 0.582199 0.000015 -0.000111 11 H -0.000158 0.000439 -0.000193 0.000015 0.596539 -0.008302 12 N 0.000003 0.005362 -0.008768 -0.000111 -0.008302 7.049506 13 H 0.000000 -0.000122 -0.000115 0.000003 0.005837 0.320340 14 H 0.000000 -0.000096 0.006152 -0.000008 -0.000103 0.319850 13 14 1 C -0.006949 0.005195 2 C -0.000078 -0.000132 3 C -0.016132 -0.017161 4 H -0.000008 0.000003 5 C -0.000001 0.000001 6 C 0.005117 -0.007310 7 Cl 0.000000 0.000000 8 C -0.000122 -0.000096 9 H -0.000115 0.006152 10 H 0.000003 -0.000008 11 H 0.005837 -0.000103 12 N 0.320340 0.319850 13 H 0.382454 -0.028814 14 H -0.028814 0.392772 Mulliken atomic charges: 1 1 C -0.180509 2 C -0.135420 3 C 0.381156 4 H 0.158463 5 C -0.076122 6 C -0.180335 7 Cl -0.046495 8 C -0.135380 9 H 0.111438 10 H 0.139163 11 H 0.131628 12 N -0.835704 13 H 0.338467 14 H 0.329652 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048881 2 C 0.023042 3 C 0.381156 4 H 0.000000 5 C -0.076122 6 C -0.068897 7 Cl -0.046495 8 C 0.003783 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.167585 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.149775 2 C 0.034758 3 C 0.612305 4 H 0.053301 5 C 0.241102 6 C -0.152483 7 Cl -0.360187 8 C 0.030684 9 H -0.000336 10 H 0.038848 11 H 0.015147 12 N -0.802402 13 H 0.223965 14 H 0.215073 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134628 2 C 0.088059 3 C 0.612305 4 H 0.000000 5 C 0.241102 6 C -0.152819 7 Cl -0.360187 8 C 0.069532 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.363364 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.5192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1323 Y= 0.3806 Z= 0.0050 Tot= 4.1498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7455 YY= -46.6002 ZZ= -57.2328 XY= -0.1775 XZ= -0.0204 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7807 YY= 2.9260 ZZ= -7.7066 XY= -0.1775 XZ= -0.0204 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0307 YYY= 1.9553 ZZZ= 0.0065 XYY= -8.0207 XXY= 1.2615 XXZ= 0.0762 XZZ= 4.8175 YZZ= 0.2086 YYZ= 0.0026 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3882 YYYY= -286.4496 ZZZZ= -59.2107 XXXY= -1.7499 XXXZ= -0.3668 YYYX= -0.9333 YYYZ= 0.0017 ZZZX= -0.0980 ZZZY= 0.0030 XXYY= -231.1301 XXZZ= -243.3085 YYZZ= -67.6481 XXYZ= -0.0015 YYXZ= -0.0351 ZZXY= -0.0816 N-N= 3.930930229411D+02 E-N=-2.545463447548D+03 KE= 7.429670633739D+02 Exact polarizability: 120.603 0.100 79.251 0.010 -0.001 28.373 Approx polarizability: 185.995 0.195 133.454 0.025 -0.002 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010568 0.000180684 -0.000000813 2 6 -0.000066433 0.000292609 -0.000001259 3 6 0.000211475 -0.000214191 0.000021187 4 1 -0.000143770 -0.000040898 0.000000172 5 6 -0.000310669 -0.000439028 -0.000000176 6 6 -0.000289324 0.000163497 -0.000000328 7 17 0.000124066 -0.000235967 0.000000090 8 6 0.000424282 0.000285363 -0.000001322 9 1 -0.000187362 -0.000112927 0.000000523 10 1 0.000103165 -0.000037735 0.000000217 11 1 0.000172917 -0.000123799 0.000000408 12 7 -0.000021857 -0.000166666 -0.000059268 13 1 -0.000075244 0.000227302 0.000019910 14 1 0.000048187 0.000221755 0.000020660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439028 RMS 0.000170082 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 393.0930229933 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 393.0930229933 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) = -747.196302632 A.U. after 8 cycles Convg = 0.5384D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53432 -14.34949 -10.23708 -10.23224 -10.19544 Alpha occ. eigenvalues -- -10.19544 -10.18901 -10.18901 -9.45048 -7.21439 Alpha occ. eigenvalues -- -7.20470 -7.20460 -0.92549 -0.87043 -0.81259 Alpha occ. eigenvalues -- -0.75003 -0.71144 -0.62223 -0.59627 -0.53138 Alpha occ. eigenvalues -- -0.52790 -0.47358 -0.44325 -0.43741 -0.42456 Alpha occ. eigenvalues -- -0.39296 -0.37325 -0.35330 -0.34853 -0.29971 Alpha occ. eigenvalues -- -0.28719 -0.25366 -0.19600 Alpha virt. eigenvalues -- -0.00270 0.01669 0.03960 0.07418 0.11282 Alpha virt. eigenvalues -- 0.12255 0.16097 0.16349 0.17518 0.19173 Alpha virt. eigenvalues -- 0.24621 0.29436 0.29616 0.32962 0.34198 Alpha virt. eigenvalues -- 0.41734 0.42432 0.43375 0.45686 0.47680 Alpha virt. eigenvalues -- 0.52806 0.53513 0.55632 0.58684 0.59424 Alpha virt. eigenvalues -- 0.59578 0.59861 0.61001 0.61037 0.62677 Alpha virt. eigenvalues -- 0.65813 0.66641 0.67382 0.74538 0.76236 Alpha virt. eigenvalues -- 0.76558 0.82096 0.83284 0.85994 0.86293 Alpha virt. eigenvalues -- 0.87353 0.88740 0.89660 0.90654 0.93714 Alpha virt. eigenvalues -- 0.94168 0.98327 1.00051 1.01804 1.04083 Alpha virt. eigenvalues -- 1.10595 1.13858 1.16639 1.18623 1.24332 Alpha virt. eigenvalues -- 1.33662 1.34983 1.36280 1.42569 1.44207 Alpha virt. eigenvalues -- 1.45862 1.50306 1.50791 1.55978 1.59871 Alpha virt. eigenvalues -- 1.65775 1.77271 1.78155 1.83667 1.85735 Alpha virt. eigenvalues -- 1.95075 1.97098 1.98106 2.02011 2.06390 Alpha virt. eigenvalues -- 2.09627 2.14184 2.17341 2.23571 2.24122 Alpha virt. eigenvalues -- 2.29258 2.30915 2.37373 2.45728 2.46982 Alpha virt. eigenvalues -- 2.58949 2.61817 2.64722 2.69661 2.74373 Alpha virt. eigenvalues -- 2.76704 2.84646 2.88365 3.12268 3.38174 Alpha virt. eigenvalues -- 3.82757 4.06490 4.10622 4.11359 4.27996 Alpha virt. eigenvalues -- 4.32490 4.38976 4.69003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994853 0.531374 0.536189 -0.035263 -0.039670 -0.054416 2 C 0.531374 4.888743 -0.008960 0.357082 0.535944 -0.040578 3 C 0.536189 -0.008960 4.418050 0.003377 -0.034014 0.536188 4 H -0.035263 0.357082 0.003377 0.569157 -0.041643 0.000781 5 C -0.039670 0.535944 -0.034014 -0.041643 4.964408 -0.039670 6 C -0.054416 -0.040578 0.536188 0.000781 -0.039670 4.994852 7 Cl 0.004226 -0.064703 0.000708 -0.000236 0.226269 0.004226 8 C -0.040578 -0.033497 -0.008960 0.004498 0.535942 0.531376 9 H 0.005748 0.000404 -0.043692 0.000015 0.004822 0.349987 10 H 0.000781 0.004498 0.003378 -0.000191 -0.041643 -0.035264 11 H 0.349987 -0.039972 -0.043692 -0.006335 0.004822 0.005748 12 N -0.070782 0.005323 0.293576 -0.000109 0.000575 -0.070782 13 H -0.007128 -0.000087 -0.016644 -0.000008 0.000000 0.005156 14 H 0.005156 -0.000127 -0.016644 0.000003 0.000000 -0.007128 7 8 9 10 11 12 1 C 0.004226 -0.040578 0.005748 0.000781 0.349987 -0.070782 2 C -0.064703 -0.033497 0.000404 0.004498 -0.039972 0.005323 3 C 0.000708 -0.008960 -0.043692 0.003378 -0.043692 0.293576 4 H -0.000236 0.004498 0.000015 -0.000191 -0.006335 -0.000109 5 C 0.226269 0.535942 0.004822 -0.041643 0.004822 0.000575 6 C 0.004226 0.531376 0.349987 -0.035264 0.005748 -0.070782 7 Cl 16.941285 -0.064703 -0.000161 -0.000236 -0.000161 0.000003 8 C -0.064703 4.888743 -0.039972 0.357082 0.000404 0.005323 9 H -0.000161 -0.039972 0.610427 -0.006335 -0.000193 -0.008532 10 H -0.000236 0.357082 -0.006335 0.569157 0.000015 -0.000109 11 H -0.000161 0.000404 -0.000193 0.000015 0.610427 -0.008532 12 N 0.000003 0.005323 -0.008532 -0.000109 -0.008532 7.049520 13 H 0.000000 -0.000127 -0.000109 0.000003 0.005993 0.320117 14 H 0.000000 -0.000087 0.005993 -0.000008 -0.000109 0.320117 13 14 1 C -0.007128 0.005156 2 C -0.000087 -0.000127 3 C -0.016644 -0.016644 4 H -0.000008 0.000003 5 C 0.000000 0.000000 6 C 0.005156 -0.007128 7 Cl 0.000000 0.000000 8 C -0.000127 -0.000087 9 H -0.000109 0.005993 10 H 0.000003 -0.000008 11 H 0.005993 -0.000109 12 N 0.320117 0.320117 13 H 0.387587 -0.028816 14 H -0.028816 0.387587 Mulliken atomic charges: 1 1 C -0.180477 2 C -0.135444 3 C 0.381140 4 H 0.148874 5 C -0.076143 6 C -0.180476 7 Cl -0.046516 8 C -0.135444 9 H 0.121597 10 H 0.148873 11 H 0.121598 12 N -0.835709 13 H 0.334064 14 H 0.334063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058879 2 C 0.013430 3 C 0.381140 4 H 0.000000 5 C -0.076143 6 C -0.058879 7 Cl -0.046516 8 C 0.013430 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.167583 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.151168 2 C 0.032771 3 C 0.612300 4 H 0.046108 5 C 0.240986 6 C -0.151166 7 Cl -0.360210 8 C 0.032770 9 H 0.007443 10 H 0.046108 11 H 0.007443 12 N -0.802439 13 H 0.219528 14 H 0.219527 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.143725 2 C 0.078879 3 C 0.612300 4 H 0.000000 5 C 0.240986 6 C -0.143723 7 Cl -0.360210 8 C 0.078878 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.363384 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.5168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1326 Y= 0.0000 Z= -0.1313 Tot= 4.1347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7454 YY= -46.5972 ZZ= -57.2328 XY= 0.0000 XZ= -0.0068 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7798 YY= 2.9279 ZZ= -7.7077 XY= 0.0000 XZ= -0.0068 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0355 YYY= 0.0000 ZZZ= -0.1669 XYY= -8.0224 XXY= 0.0000 XXZ= -0.4607 XZZ= 4.8170 YZZ= 0.0000 YYZ= -0.1734 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3869 YYYY= -286.4170 ZZZZ= -59.2110 XXXY= -0.0002 XXXZ= -0.2524 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0996 ZZZY= 0.0030 XXYY= -231.1194 XXZZ= -243.3088 YYZZ= -67.6465 XXYZ= -0.0019 YYXZ= 0.0137 ZZXY= 0.0000 N-N= 3.930930229933D+02 E-N=-2.545463773531D+03 KE= 7.429670473688D+02 Exact polarizability: 120.602 0.000 79.246 0.014 -0.001 28.373 Approx polarizability: 185.997 0.000 133.444 0.024 -0.002 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136274 0.000010051 0.000361209 2 6 0.000174059 0.000003537 0.000137924 3 6 0.000214121 -0.000001011 -0.000403495 4 1 -0.000024804 -0.000014364 -0.000225404 5 6 -0.000312897 -0.000000781 0.000084175 6 6 -0.000137624 -0.000009018 0.000361577 7 17 0.000125519 0.000000062 0.000201165 8 6 0.000175500 -0.000002866 0.000137804 9 1 -0.000002318 0.000018831 -0.000225694 10 1 -0.000024939 0.000014296 -0.000225399 11 1 -0.000002496 -0.000018911 -0.000225772 12 7 -0.000025893 0.000000213 0.001321254 13 1 -0.000010951 -0.000003415 -0.000649382 14 1 -0.000011003 0.000003375 -0.000649961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321254 RMS 0.000291327 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 393.0930229933 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 393.0930229933 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) = -747.196310009 A.U. after 8 cycles Convg = 0.4662D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53432 -14.34949 -10.23708 -10.23224 -10.19544 Alpha occ. eigenvalues -- -10.19544 -10.18901 -10.18901 -9.45048 -7.21438 Alpha occ. eigenvalues -- -7.20470 -7.20460 -0.92548 -0.87043 -0.81259 Alpha occ. eigenvalues -- -0.75003 -0.71144 -0.62223 -0.59627 -0.53138 Alpha occ. eigenvalues -- -0.52790 -0.47358 -0.44325 -0.43741 -0.42456 Alpha occ. eigenvalues -- -0.39296 -0.37325 -0.35330 -0.34853 -0.29971 Alpha occ. eigenvalues -- -0.28720 -0.25366 -0.19600 Alpha virt. eigenvalues -- -0.00270 0.01669 0.03960 0.07419 0.11283 Alpha virt. eigenvalues -- 0.12255 0.16097 0.16349 0.17518 0.19173 Alpha virt. eigenvalues -- 0.24621 0.29436 0.29616 0.32962 0.34198 Alpha virt. eigenvalues -- 0.41734 0.42433 0.43375 0.45687 0.47680 Alpha virt. eigenvalues -- 0.52806 0.53514 0.55632 0.58684 0.59424 Alpha virt. eigenvalues -- 0.59576 0.59862 0.61001 0.61037 0.62676 Alpha virt. eigenvalues -- 0.65813 0.66641 0.67382 0.74538 0.76236 Alpha virt. eigenvalues -- 0.76558 0.82096 0.83284 0.85994 0.86293 Alpha virt. eigenvalues -- 0.87354 0.88740 0.89661 0.90654 0.93714 Alpha virt. eigenvalues -- 0.94168 0.98328 1.00051 1.01803 1.04083 Alpha virt. eigenvalues -- 1.10595 1.13858 1.16638 1.18623 1.24332 Alpha virt. eigenvalues -- 1.33662 1.34983 1.36280 1.42569 1.44207 Alpha virt. eigenvalues -- 1.45862 1.50306 1.50791 1.55978 1.59866 Alpha virt. eigenvalues -- 1.65779 1.77271 1.78155 1.83667 1.85735 Alpha virt. eigenvalues -- 1.95075 1.97098 1.98106 2.02011 2.06390 Alpha virt. eigenvalues -- 2.09627 2.14184 2.17341 2.23572 2.24122 Alpha virt. eigenvalues -- 2.29258 2.30915 2.37373 2.45728 2.46982 Alpha virt. eigenvalues -- 2.58949 2.61817 2.64722 2.69661 2.74373 Alpha virt. eigenvalues -- 2.76704 2.84646 2.88365 3.12267 3.38174 Alpha virt. eigenvalues -- 3.82757 4.06490 4.10622 4.11359 4.27996 Alpha virt. eigenvalues -- 4.32490 4.38976 4.69003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994846 0.531374 0.536193 -0.035263 -0.039670 -0.054413 2 C 0.531374 4.888745 -0.008960 0.357081 0.535944 -0.040579 3 C 0.536193 -0.008960 4.418043 0.003377 -0.034014 0.536192 4 H -0.035263 0.357081 0.003377 0.569155 -0.041643 0.000781 5 C -0.039670 0.535944 -0.034014 -0.041643 4.964406 -0.039670 6 C -0.054413 -0.040579 0.536192 0.000781 -0.039670 4.994845 7 Cl 0.004226 -0.064703 0.000708 -0.000236 0.226271 0.004226 8 C -0.040579 -0.033497 -0.008960 0.004498 0.535943 0.531376 9 H 0.005748 0.000404 -0.043694 0.000015 0.004822 0.349987 10 H 0.000781 0.004498 0.003377 -0.000191 -0.041643 -0.035263 11 H 0.349987 -0.039972 -0.043694 -0.006335 0.004822 0.005748 12 N -0.070781 0.005324 0.293565 -0.000109 0.000575 -0.070781 13 H -0.007125 -0.000087 -0.016646 -0.000008 0.000000 0.005155 14 H 0.005155 -0.000127 -0.016646 0.000003 0.000000 -0.007125 7 8 9 10 11 12 1 C 0.004226 -0.040579 0.005748 0.000781 0.349987 -0.070781 2 C -0.064703 -0.033497 0.000404 0.004498 -0.039972 0.005324 3 C 0.000708 -0.008960 -0.043694 0.003377 -0.043694 0.293565 4 H -0.000236 0.004498 0.000015 -0.000191 -0.006335 -0.000109 5 C 0.226271 0.535943 0.004822 -0.041643 0.004822 0.000575 6 C 0.004226 0.531376 0.349987 -0.035263 0.005748 -0.070781 7 Cl 16.941278 -0.064703 -0.000161 -0.000236 -0.000161 0.000003 8 C -0.064703 4.888745 -0.039972 0.357082 0.000404 0.005324 9 H -0.000161 -0.039972 0.610431 -0.006335 -0.000193 -0.008531 10 H -0.000236 0.357082 -0.006335 0.569155 0.000015 -0.000109 11 H -0.000161 0.000404 -0.000193 0.000015 0.610432 -0.008531 12 N 0.000003 0.005324 -0.008531 -0.000109 -0.008531 7.049576 13 H 0.000000 -0.000127 -0.000109 0.000003 0.005993 0.320119 14 H 0.000000 -0.000087 0.005993 -0.000008 -0.000109 0.320119 13 14 1 C -0.007125 0.005155 2 C -0.000087 -0.000127 3 C -0.016646 -0.016646 4 H -0.000008 0.000003 5 C 0.000000 0.000000 6 C 0.005155 -0.007125 7 Cl 0.000000 0.000000 8 C -0.000127 -0.000087 9 H -0.000109 0.005993 10 H 0.000003 -0.000008 11 H 0.005993 -0.000109 12 N 0.320119 0.320119 13 H 0.387562 -0.028812 14 H -0.028812 0.387561 Mulliken atomic charges: 1 1 C -0.180479 2 C -0.135444 3 C 0.381157 4 H 0.148875 5 C -0.076143 6 C -0.180478 7 Cl -0.046511 8 C -0.135444 9 H 0.121595 10 H 0.148875 11 H 0.121594 12 N -0.835762 13 H 0.334082 14 H 0.334083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058885 2 C 0.013430 3 C 0.381157 4 H 0.000000 5 C -0.076143 6 C -0.058884 7 Cl -0.046511 8 C 0.013431 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.167596 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.151164 2 C 0.032766 3 C 0.612301 4 H 0.046109 5 C 0.240990 6 C -0.151161 7 Cl -0.360206 8 C 0.032766 9 H 0.007441 10 H 0.046109 11 H 0.007441 12 N -0.802484 13 H 0.219545 14 H 0.219546 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.143723 2 C 0.078875 3 C 0.612301 4 H 0.000000 5 C 0.240990 6 C -0.143720 7 Cl -0.360206 8 C 0.078875 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.363393 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1292.5167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1325 Y= 0.0000 Z= 0.1412 Tot= 4.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7452 YY= -46.5971 ZZ= -57.2329 XY= 0.0000 XZ= -0.0341 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7798 YY= 2.9279 ZZ= -7.7078 XY= 0.0000 XZ= -0.0341 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.0352 YYY= -0.0001 ZZZ= 0.1799 XYY= -8.0225 XXY= -0.0001 XXZ= 0.6131 XZZ= 4.8174 YZZ= 0.0000 YYZ= 0.1787 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.3819 YYYY= -286.4170 ZZZZ= -59.2110 XXXY= 0.0000 XXXZ= -0.4814 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0963 ZZZY= 0.0030 XXYY= -231.1182 XXZZ= -243.3090 YYZZ= -67.6465 XXYZ= -0.0019 YYXZ= -0.0840 ZZXY= 0.0000 N-N= 3.930930229933D+02 E-N=-2.545463802395D+03 KE= 7.429670440263D+02 Exact polarizability: 120.602 0.000 79.246 0.007 -0.001 28.373 Approx polarizability: 185.995 0.000 133.444 0.026 -0.002 42.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136364 0.000009552 -0.000362691 2 6 0.000174201 0.000003588 -0.000140371 3 6 0.000216027 -0.000000964 0.000445815 4 1 -0.000024819 -0.000014388 0.000225774 5 6 -0.000312421 -0.000000774 -0.000084535 6 6 -0.000137687 -0.000008557 -0.000362318 7 17 0.000125138 0.000000064 -0.000200983 8 6 0.000175615 -0.000002952 -0.000140491 9 1 -0.000002369 0.000018840 0.000226688 10 1 -0.000024966 0.000014346 0.000225779 11 1 -0.000002562 -0.000018892 0.000226611 12 7 -0.000028974 0.000000081 -0.001439665 13 1 -0.000010376 -0.000004050 0.000690483 14 1 -0.000010444 0.000004106 0.000689903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439665 RMS 0.000310182 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.8962396795D-05 Isotropic polarizability= 76.08 Bohr**3. 1 2 3 1 0.120610D+03 2 0.868513D-05 0.792476D+02 3 0.100855D-01 -0.119016D-02 0.283729D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.7733821575D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 4.3136228615D-03 Max difference in off-diagonal hyperpolarizabilities= 3.1225895202D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.131500D+03 K= 2 block: 1 2 1 0.245108D-03 2 -0.528453D+02 -0.188456D-03 K= 3 block: 1 2 3 1 0.185785D+00 2 0.222216D-02 0.313809D-01 3 0.185231D+01 -0.304601D-05 0.842830D-03 Full mass-weighted force constant matrix: Low frequencies --- -463.3465 -3.6980 -0.0051 -0.0045 -0.0033 4.5299 Low frequencies --- 17.0253 123.7054 255.9558 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.2566142 0.9071711 40.2891135 Diagonal vibrational hyperpolarizability: -55.2713962 -0.0000660 0.5025444 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 -- -463.3464 123.7045 255.9558 Red. masses -- 1.2488 5.9834 5.8154 Frc consts -- 0.1580 0.0539 0.2245 IR Inten -- 277.1949 0.9749 0.2139 Raman Activ -- 0.7245 0.7321 0.2841 Depolar (P) -- 0.7499 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 0.17 0.09 -0.11 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.23 0.06 -0.22 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.26 0.13 -0.27 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.18 0.00 -0.24 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.17 -0.09 -0.11 0.00 7 17 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.22 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.23 -0.06 -0.22 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.15 -0.16 -0.07 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.26 -0.13 -0.27 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.15 0.16 -0.07 0.00 12 7 0.00 0.00 -0.13 0.00 0.00 -0.35 0.00 0.26 0.00 13 1 0.00 0.00 0.70 0.00 0.00 -0.48 0.24 0.40 0.00 14 1 0.00 0.00 0.70 0.00 0.00 -0.48 -0.24 0.40 0.00 4 5 6 A A A Frequencies -- 315.1161 357.4480 380.3794 Red. masses -- 5.7772 1.0350 11.9706 Frc consts -- 0.3380 0.0779 1.0205 IR Inten -- 0.6708 0.0006 3.3830 Raman Activ -- 0.7294 1.3803 9.6729 Depolar (P) -- 0.7500 0.7500 0.3590 Depolar (U) -- 0.8571 0.8571 0.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.00 0.00 -0.03 -0.16 -0.09 0.00 2 6 0.00 0.00 0.16 0.00 0.00 0.01 -0.10 -0.09 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 0.00 -0.34 0.00 0.00 4 1 0.00 0.00 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 5 6 0.00 0.00 0.40 0.00 0.00 0.00 0.13 0.00 0.00 6 6 0.00 0.00 -0.25 0.00 0.00 0.03 -0.16 0.09 0.00 7 17 0.00 0.00 -0.08 0.00 0.00 0.00 0.44 0.00 0.00 8 6 0.00 0.00 0.16 0.00 0.00 -0.01 -0.10 0.09 0.00 9 1 0.00 0.00 -0.40 0.00 0.00 0.12 -0.03 0.02 0.00 10 1 0.00 0.00 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 11 1 0.00 0.00 -0.40 0.00 0.00 -0.12 -0.03 -0.02 0.00 12 7 0.00 0.00 0.18 0.00 0.00 0.00 -0.38 0.00 0.00 13 1 0.00 0.00 0.33 0.00 0.00 0.70 -0.38 0.00 0.00 14 1 0.00 0.00 0.33 0.00 0.00 -0.70 -0.38 0.00 0.00 7 8 9 A A A Frequencies -- 403.1227 421.0765 511.5318 Red. masses -- 2.8272 3.0483 2.5297 Frc consts -- 0.2707 0.3184 0.3900 IR Inten -- 1.7923 0.0000 15.7951 Raman Activ -- 1.1638 0.0670 0.0322 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 0.00 0.00 0.00 0.21 0.00 0.00 0.01 2 6 0.08 -0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 3 6 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.24 4 1 0.21 -0.16 0.00 0.00 0.00 -0.46 0.00 0.00 -0.50 5 6 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.22 6 6 -0.07 0.14 0.00 0.00 0.00 -0.21 0.00 0.00 0.01 7 17 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.08 -0.08 0.00 0.00 0.00 0.22 0.00 0.00 -0.11 9 1 -0.20 0.21 0.00 0.00 0.00 -0.39 0.00 0.00 -0.40 10 1 -0.21 -0.16 0.00 0.00 0.00 0.46 0.00 0.00 -0.50 11 1 0.20 0.21 0.00 0.00 0.00 0.39 0.00 0.00 -0.40 12 7 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 13 1 -0.34 -0.39 0.00 0.00 0.00 0.23 0.00 0.00 -0.13 14 1 0.34 -0.39 0.00 0.00 0.00 -0.23 0.00 0.00 -0.13 10 11 12 A A A Frequencies -- 647.6964 650.8698 702.0310 Red. masses -- 6.7312 6.9210 3.4065 Frc consts -- 1.6638 1.7275 0.9892 IR Inten -- 30.2976 0.0104 0.4360 Raman Activ -- 0.9710 5.7465 0.0531 Depolar (P) -- 0.1257 0.7500 0.7499 Depolar (U) -- 0.2234 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.18 0.00 0.29 -0.19 0.00 0.00 0.00 -0.12 2 6 0.19 -0.13 0.00 0.30 0.21 0.00 0.00 0.00 0.17 3 6 -0.18 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.26 4 1 0.09 -0.07 0.00 0.21 0.26 0.00 0.00 0.00 0.16 5 6 0.26 0.00 0.00 0.00 0.11 0.00 0.00 0.00 -0.25 6 6 0.17 0.18 0.00 -0.29 -0.19 0.00 0.00 0.00 -0.12 7 17 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 8 6 0.19 0.13 0.00 -0.30 0.21 0.00 0.00 0.00 0.17 9 1 0.41 0.04 0.00 -0.19 -0.25 0.00 0.00 0.00 -0.60 10 1 0.09 0.07 0.00 -0.21 0.26 0.00 0.00 0.00 0.16 11 1 0.41 -0.04 0.00 0.19 -0.25 0.00 0.00 0.00 -0.60 12 7 -0.30 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.03 13 1 -0.31 0.00 0.00 -0.08 -0.13 0.00 0.00 0.00 -0.06 14 1 -0.31 0.00 0.00 0.08 -0.13 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 809.5291 824.3104 844.2956 Red. masses -- 1.2562 1.7696 5.2407 Frc consts -- 0.4850 0.7085 2.2010 IR Inten -- 0.0000 50.2335 0.4423 Raman Activ -- 6.9961 0.2169 29.3103 Depolar (P) -- 0.7500 0.7497 0.1140 Depolar (U) -- 0.8571 0.8570 0.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.12 0.05 0.21 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.06 0.15 0.27 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.18 -0.03 0.00 0.00 4 1 0.00 0.00 -0.39 0.00 0.00 -0.43 0.43 0.11 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.15 0.00 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 0.12 0.05 -0.21 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.15 -0.27 0.00 9 1 0.00 0.00 0.57 0.00 0.00 -0.52 -0.01 -0.18 0.00 10 1 0.00 0.00 0.39 0.00 0.00 -0.43 0.43 -0.11 0.00 11 1 0.00 0.00 -0.57 0.00 0.00 -0.52 -0.01 0.18 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.03 -0.26 0.00 0.00 13 1 0.00 0.00 -0.06 0.00 0.00 0.06 -0.29 -0.01 0.00 14 1 0.00 0.00 0.06 0.00 0.00 0.06 -0.29 0.01 0.00 16 17 18 A A A Frequencies -- 935.3054 935.4763 1020.7837 Red. masses -- 1.2704 1.3042 3.7844 Frc consts -- 0.6548 0.6724 2.3234 IR Inten -- 0.3239 0.0000 6.4051 Raman Activ -- 2.4413 0.1010 2.2370 Depolar (P) -- 0.7500 0.7500 0.0910 Depolar (U) -- 0.8571 0.8571 0.1669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.07 -0.06 0.27 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.09 -0.02 -0.19 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.57 0.19 -0.31 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.17 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.07 -0.06 -0.27 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 0.00 0.08 0.00 0.00 0.09 -0.02 0.19 0.00 9 1 0.00 0.00 0.40 0.00 0.00 0.40 0.22 -0.44 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 -0.58 0.20 0.31 0.00 11 1 0.00 0.00 0.40 0.00 0.00 -0.39 0.22 0.44 0.00 12 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 19 20 21 A A A Frequencies -- 1041.1639 1112.2353 1153.0762 Red. masses -- 1.4383 2.8844 1.2221 Frc consts -- 0.9186 2.1023 0.9574 IR Inten -- 0.2095 35.6776 11.2821 Raman Activ -- 1.2795 20.1647 0.2313 Depolar (P) -- 0.7500 0.1060 0.7500 Depolar (U) -- 0.8571 0.1916 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.09 0.05 0.00 -0.06 0.01 0.00 2 6 0.04 0.03 0.00 0.02 0.12 0.00 0.05 0.03 0.00 3 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 1 0.21 -0.07 0.00 -0.37 0.37 0.00 0.40 -0.17 0.00 5 6 0.00 -0.04 0.00 0.34 0.00 0.00 0.00 -0.04 0.00 6 6 0.01 0.07 0.00 -0.09 -0.05 0.00 0.06 0.01 0.00 7 17 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.03 0.00 0.02 -0.12 0.00 -0.05 0.03 0.00 9 1 0.02 0.08 0.00 -0.36 0.10 0.00 0.47 -0.22 0.00 10 1 -0.21 -0.07 0.00 -0.37 -0.37 0.00 -0.40 -0.17 0.00 11 1 -0.02 0.08 0.00 -0.36 -0.10 0.00 -0.47 -0.22 0.00 12 7 0.00 -0.12 0.00 0.01 0.00 0.00 0.00 0.04 0.00 13 1 0.60 0.25 0.00 0.01 0.00 0.00 -0.17 -0.06 0.00 14 1 -0.60 0.25 0.00 0.01 0.00 0.00 0.17 -0.06 0.00 22 23 24 A A A Frequencies -- 1211.4319 1333.1632 1346.9641 Red. masses -- 1.1299 1.8650 3.0707 Frc consts -- 0.9770 1.9530 3.2825 IR Inten -- 20.4800 4.6517 86.5748 Raman Activ -- 4.4541 1.2125 5.7862 Depolar (P) -- 0.2577 0.7500 0.2701 Depolar (U) -- 0.4099 0.8571 0.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.07 -0.07 0.00 0.10 0.04 0.00 2 6 -0.04 0.03 0.00 0.01 -0.05 0.00 -0.07 -0.08 0.00 3 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.32 0.00 0.00 4 1 -0.42 0.24 0.00 0.45 -0.30 0.00 -0.35 0.06 0.00 5 6 -0.02 0.00 0.00 0.00 0.22 0.00 -0.03 0.00 0.00 6 6 0.05 -0.02 0.00 0.07 -0.07 0.00 0.10 -0.04 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.04 -0.03 0.00 -0.01 -0.05 0.00 -0.07 0.08 0.00 9 1 0.45 -0.24 0.00 -0.37 0.17 0.00 -0.34 0.23 0.00 10 1 -0.42 -0.24 0.00 -0.45 -0.30 0.00 -0.35 -0.06 0.00 11 1 0.45 0.24 0.00 0.37 0.17 0.00 -0.34 -0.23 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.34 -0.08 0.00 14 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.33 0.08 0.00 25 26 27 A A A Frequencies -- 1357.0324 1475.4167 1549.3340 Red. masses -- 2.7902 2.9843 2.5389 Frc consts -- 3.0274 3.8276 3.5907 IR Inten -- 5.5455 0.1442 157.7443 Raman Activ -- 0.6857 0.2231 2.8590 Depolar (P) -- 0.7500 0.7500 0.7081 Depolar (U) -- 0.8571 0.8571 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 -0.20 0.00 0.00 -0.04 -0.09 0.00 2 6 0.15 -0.10 0.00 0.16 0.04 0.00 -0.14 0.11 0.00 3 6 0.00 0.25 0.00 0.00 -0.14 0.00 0.18 0.00 0.00 4 1 -0.40 0.21 0.00 -0.18 0.26 0.00 0.43 -0.21 0.00 5 6 0.00 0.10 0.00 0.00 -0.13 0.00 0.14 0.00 0.00 6 6 0.08 -0.05 0.00 0.20 0.00 0.00 -0.04 0.09 0.00 7 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.15 -0.10 0.00 -0.16 0.04 0.00 -0.14 -0.11 0.00 9 1 0.32 -0.19 0.00 -0.38 0.35 0.00 0.40 -0.14 0.00 10 1 0.40 0.21 0.00 0.18 0.26 0.00 0.43 0.21 0.00 11 1 -0.32 -0.19 0.00 0.38 0.35 0.00 0.40 0.14 0.00 12 7 0.00 -0.06 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 13 1 0.26 0.11 0.00 -0.19 -0.06 0.00 -0.13 -0.05 0.00 14 1 -0.26 0.11 0.00 0.19 -0.06 0.00 -0.13 0.05 0.00 28 29 30 A A A Frequencies -- 1627.9734 1659.9025 1684.0069 Red. masses -- 6.7076 2.1604 1.8118 Frc consts -- 10.4741 3.5071 3.0272 IR Inten -- 1.6436 0.1704 219.9410 Raman Activ -- 0.6337 9.9873 42.8226 Depolar (P) -- 0.7500 0.6225 0.4965 Depolar (U) -- 0.8571 0.7673 0.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.22 0.00 -0.15 -0.04 0.00 0.10 0.03 0.00 2 6 -0.11 0.22 0.00 0.13 -0.03 0.00 -0.08 0.02 0.00 3 6 0.00 0.40 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 4 1 0.32 -0.01 0.00 -0.10 0.11 0.00 0.07 -0.06 0.00 5 6 0.00 -0.35 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 6 6 0.09 -0.22 0.00 -0.15 0.04 0.00 0.10 -0.03 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.11 0.22 0.00 0.13 0.03 0.00 -0.08 -0.02 0.00 9 1 -0.29 -0.02 0.00 0.17 -0.13 0.00 -0.10 0.09 0.00 10 1 -0.32 -0.01 0.00 -0.10 -0.11 0.00 0.07 0.06 0.00 11 1 0.29 -0.02 0.00 0.17 0.13 0.00 -0.10 -0.09 0.00 12 7 0.00 -0.06 0.00 0.06 0.00 0.00 0.13 0.00 0.00 13 1 0.23 0.08 0.00 -0.51 -0.34 0.00 -0.53 -0.39 0.00 14 1 -0.23 0.08 0.00 -0.51 0.34 0.00 -0.53 0.39 0.00 31 32 33 A A A Frequencies -- 3180.5343 3180.9402 3217.9076 Red. masses -- 1.0892 1.0886 1.0930 Frc consts -- 6.4918 6.4899 6.6681 IR Inten -- 15.0444 21.6876 10.1676 Raman Activ -- 85.6566 85.4677 28.6570 Depolar (P) -- 0.7500 0.1513 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.12 0.00 0.08 0.14 0.00 0.35 0.60 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.05 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 9 1 -0.34 -0.60 0.00 0.33 0.60 0.00 0.07 0.12 0.00 10 1 -0.07 0.12 0.00 0.08 -0.14 0.00 -0.35 0.60 0.00 11 1 0.34 -0.60 0.00 0.33 -0.60 0.00 -0.07 0.11 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 -- 3218.8912 3636.7616 3750.7604 Red. masses -- 1.0934 1.0452 1.1046 Frc consts -- 6.6748 8.1446 9.1558 IR Inten -- 0.4087 73.1428 27.0531 Raman Activ -- 181.4088 165.5783 64.9113 Depolar (P) -- 0.1765 0.1637 0.7500 Depolar (U) -- 0.3001 0.2813 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 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 1 0.34 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.34 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.09 0.00 13 1 0.00 0.00 0.00 -0.36 0.61 0.00 0.37 -0.60 0.00 14 1 0.00 0.00 0.00 -0.36 -0.61 0.00 -0.37 -0.60 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 1 and mass 1.00783 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 17 and mass 34.96885 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 -- 322.206391870.769922192.97627 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00002 Z 0.00014 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26881 0.04630 0.03950 Rotational constants (GHZ): 5.60120 0.96471 0.82296 1 imaginary frequencies ignored. Zero-point vibrational energy 280381.5 (Joules/Mol) 67.01279 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.98 368.26 453.38 514.29 547.28 (Kelvin) 580.00 605.83 735.98 931.89 936.46 1010.06 1164.73 1186.00 1214.75 1345.69 1345.94 1468.68 1498.00 1600.26 1659.02 1742.98 1918.12 1937.98 1952.46 2122.79 2229.14 2342.29 2388.23 2422.91 4576.07 4576.66 4629.85 4631.26 5232.48 5396.50 Zero-point correction= 0.106792 (Hartree/Particle) Thermal correction to Energy= 0.113548 Thermal correction to Enthalpy= 0.114492 Thermal correction to Gibbs Free Energy= 0.075491 Sum of electronic and zero-point Energies= -747.089464 Sum of electronic and thermal Energies= -747.082708 Sum of electronic and thermal Enthalpies= -747.081764 Sum of electronic and thermal Free Energies= -747.120764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.252 25.940 82.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.431 Rotational 0.889 2.981 28.671 Vibrational 69.475 19.979 12.982 Vibration 1 0.610 1.929 3.042 Vibration 2 0.666 1.753 1.689 Vibration 3 0.702 1.645 1.335 Vibration 4 0.733 1.560 1.133 Vibration 5 0.750 1.512 1.038 Vibration 6 0.769 1.463 0.951 Vibration 7 0.784 1.424 0.888 Vibration 8 0.867 1.224 0.630 Q Log10(Q) Ln(Q) Total Bot 0.188995D-34 -34.723551 -79.953930 Total V=0 0.249522D+15 14.397108 33.150567 Vib (Bot) 0.816115D-48 -48.088249 -110.727285 Vib (Bot) 1 0.165054D+01 0.217627 0.501105 Vib (Bot) 2 0.760348D+00 -0.118987 -0.273978 Vib (Bot) 3 0.598281D+00 -0.223095 -0.513694 Vib (Bot) 4 0.513645D+00 -0.289337 -0.666223 Vib (Bot) 5 0.475204D+00 -0.323120 -0.744012 Vib (Bot) 6 0.441126D+00 -0.355437 -0.818424 Vib (Bot) 7 0.416658D+00 -0.380220 -0.875490 Vib (Bot) 8 0.317993D+00 -0.497582 -1.145726 Vib (V=0) 0.107748D+02 1.032410 2.377212 Vib (V=0) 1 0.222461D+01 0.347255 0.799583 Vib (V=0) 2 0.141002D+01 0.149224 0.343601 Vib (V=0) 3 0.127971D+01 0.107110 0.246630 Vib (V=0) 4 0.121682D+01 0.085226 0.196241 Vib (V=0) 5 0.118980D+01 0.075472 0.173782 Vib (V=0) 6 0.116678D+01 0.066988 0.154246 Vib (V=0) 7 0.115085D+01 0.061018 0.140500 Vib (V=0) 8 0.109255D+01 0.038443 0.088518 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.562675D+08 7.750258 17.845628 Rotational 0.411567D+06 5.614441 12.927727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136049 -0.000008557 0.000000741 2 6 0.000174104 -0.000004348 0.000001223 3 6 0.000216084 -0.000000091 -0.000021155 4 1 -0.000025122 0.000015090 -0.000000185 5 6 -0.000313262 0.000002341 0.000000182 6 6 -0.000137298 0.000008907 0.000000370 7 17 0.000124850 -0.000000687 -0.000000088 8 6 0.000175563 0.000001949 0.000001343 9 1 -0.000002112 -0.000019327 -0.000000498 10 1 -0.000025413 -0.000014783 -0.000000189 11 1 -0.000002105 0.000019414 -0.000000421 12 7 -0.000027668 -0.000000009 0.000059181 13 1 -0.000010739 0.000003708 -0.000020542 14 1 -0.000010835 -0.000003608 -0.000019962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313262 RMS 0.000079787 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000136( 1) -0.000009( 15) 0.000001( 29) 2 C 0.000174( 2) -0.000004( 16) 0.000001( 30) 3 C 0.000216( 3) 0.000000( 17) -0.000021( 31) 4 H -0.000025( 4) 0.000015( 18) 0.000000( 32) 5 C -0.000313( 5) 0.000002( 19) 0.000000( 33) 6 C -0.000137( 6) 0.000009( 20) 0.000000( 34) 7 Cl 0.000125( 7) -0.000001( 21) 0.000000( 35) 8 C 0.000176( 8) 0.000002( 22) 0.000001( 36) 9 H -0.000002( 9) -0.000019( 23) 0.000000( 37) 10 H -0.000025( 10) -0.000015( 24) 0.000000( 38) 11 H -0.000002( 11) 0.000019( 25) 0.000000( 39) 12 N -0.000028( 12) 0.000000( 26) 0.000059( 40) 13 H -0.000011( 13) 0.000004( 27) -0.000021( 41) 14 H -0.000011( 14) -0.000004( 28) -0.000020( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000313262 RMS 0.000079787 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 --- -0.02202 0.00485 0.00499 0.01274 0.01571 Eigenvalues --- 0.01968 0.02562 0.02969 0.04805 0.05592 Eigenvalues --- 0.05777 0.07035 0.07164 0.07198 0.08841 Eigenvalues --- 0.10039 0.13502 0.16900 0.17062 0.19214 Eigenvalues --- 0.20393 0.24918 0.26245 0.36627 0.42703 Eigenvalues --- 0.49298 0.68254 0.75413 0.82402 0.90242 Eigenvalues --- 1.03179 1.12054 1.19265 1.19949 1.27130 Eigenvalues --- 1.30072 Eigenvalue 1 out of range, new value = 0.022019 Eigenvector: 1 X1 0.00008 Y1 -0.00007 Z1 0.08742 X2 0.00003 Y2 0.00001 Z2 0.06693 X3 0.00004 Y3 0.00000 Z3 0.00165 X4 0.00001 Y4 0.00000 Z4 0.04466 X5 0.00005 Y5 0.00000 Z5 0.02832 X6 0.00007 Y6 0.00007 Z6 0.08742 X7 0.00005 Y7 0.00000 Z7 -0.09312 X8 0.00003 Y8 -0.00001 Z8 0.06693 X9 0.00004 Y9 0.00005 Z9 0.04248 X10 0.00001 Y10 0.00000 Z10 0.04466 X11 0.00004 Y11 -0.00004 Z11 0.04248 X12 0.00054 Y12 -0.00004 Z12 -0.63340 X13 -0.00124 Y13 -0.00073 Z13 0.52796 X14 -0.00123 Y14 0.00081 Z14 0.52796 Angle between quadratic step and forces= 71.51 degrees. Linear search not attempted -- first point. TrRot= 0.000025 0.000000 0.000162 0.000000 0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.10652 -0.00014 0.00000 -0.00011 -0.00009 -2.10661 Y1 -2.27252 -0.00001 0.00000 -0.00017 -0.00017 -2.27270 Z1 0.00037 0.00000 0.00000 -0.00070 -0.00051 -0.00014 X2 0.52309 0.00017 0.00000 0.00007 0.00009 0.52318 Y2 -2.28623 0.00000 0.00000 -0.00022 -0.00022 -2.28645 Z2 0.00002 0.00000 0.00000 -0.00042 -0.00026 -0.00024 X3 -3.46159 0.00022 0.00000 0.00047 0.00050 -3.46109 Y3 0.01728 0.00000 0.00000 0.00000 0.00000 0.01728 Z3 0.00052 -0.00002 0.00000 -0.00036 -0.00015 0.00037 X4 1.54136 -0.00003 0.00000 0.00009 0.00012 1.54148 Y4 -4.06644 0.00002 0.00000 -0.00009 -0.00009 -4.06653 Z4 -0.00010 0.00000 0.00000 -0.00021 -0.00007 -0.00016 X5 1.84737 -0.00031 0.00000 -0.00068 -0.00066 1.84671 Y5 -0.00922 0.00000 0.00000 0.00001 0.00000 -0.00922 Z5 -0.00021 0.00000 0.00000 -0.00012 0.00002 -0.00019 X6 -2.08372 -0.00014 0.00000 -0.00011 -0.00009 -2.08381 Y6 2.29344 0.00001 0.00000 0.00018 0.00018 2.29362 Z6 0.00028 0.00000 0.00000 -0.00071 -0.00052 -0.00024 X7 5.17945 0.00012 0.00000 0.00010 0.00013 5.17958 Y7 -0.02586 0.00000 0.00000 0.00000 0.00000 -0.02586 Z7 -0.00070 0.00000 0.00000 0.00079 0.00089 0.00020 X8 0.54589 0.00018 0.00000 0.00007 0.00010 0.54599 Y8 2.28089 0.00000 0.00000 0.00022 0.00022 2.28111 Z8 -0.00008 0.00000 0.00000 -0.00042 -0.00026 -0.00034 X9 -3.08646 0.00000 0.00000 -0.00049 -0.00046 -3.08692 Y9 4.08742 -0.00002 0.00000 -0.00010 -0.00010 4.08731 Z9 0.00041 0.00000 0.00000 -0.00058 -0.00038 0.00004 X10 1.58189 -0.00003 0.00000 0.00009 0.00012 1.58201 Y10 4.05084 -0.00001 0.00000 0.00010 0.00010 4.05093 Z10 -0.00027 0.00000 0.00000 -0.00022 -0.00007 -0.00035 X11 -3.12711 0.00000 0.00000 -0.00049 -0.00047 -3.12757 Y11 -4.05640 0.00002 0.00000 0.00011 0.00011 -4.05629 Z11 0.00057 0.00000 0.00000 -0.00055 -0.00035 0.00022 X12 -6.06449 -0.00003 0.00000 0.00028 0.00030 -6.06419 Y12 0.03028 0.00000 0.00000 0.00000 0.00000 0.03027 Z12 0.00130 0.00006 0.00000 0.00243 0.00267 0.00397 X13 -7.05614 -0.00001 0.00000 0.00018 0.00021 -7.05593 Y13 -1.59169 0.00000 0.00000 0.00006 0.00006 -1.59163 Z13 -0.00154 -0.00002 0.00000 -0.00082 -0.00056 -0.00211 X14 -7.03989 -0.00001 0.00000 0.00017 0.00020 -7.03969 Y14 1.66207 0.00000 0.00000 -0.00006 -0.00006 1.66200 Z14 -0.00173 -0.00002 0.00000 -0.00070 -0.00045 -0.00218 Item Value Threshold Converged? 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0.00000435,-0.00000122,-0.00021608,0.00000009,0.00002115,0.00002512,-0 .00001509,0.00000018,0.00031326,-0.00000234,-0.00000018,0.00013730,-0. 00000891,-0.00000037,-0.00012485,0.00000069,0.00000009,-0.00017556,-0. 00000195,-0.00000134,0.00000211,0.00001933,0.00000050,0.00002541,0.000 01478,0.00000019,0.00000210,-0.00001941,0.00000042,0.00002767,0.,-0.00 005918,0.00001074,-0.00000371,0.00002054,0.00001084,0.00000361,0.00001 996|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 1 hours 39 minutes 21.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 00:39:49 2010.