Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Bromocyclohexane ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.93162 0.43128 -0.17025 C -0.93193 0.4373 1.35851 C 0.48475 0.43521 1.95109 C 1.34096 1.57073 1.36734 C 1.3747 1.52081 -0.16876 C -0.04134 1.52368 -0.76287 H -1.94595 0.48706 -0.56752 Br -0.30905 -1.36862 -0.83063 H -1.4558 1.35595 1.66789 H -1.51836 -0.40576 1.73838 H 0.42503 0.52315 3.04275 H 0.95708 -0.53113 1.7347 H 0.92765 2.53858 1.68947 H 2.36063 1.51865 1.76875 H 1.94051 2.37179 -0.56713 H 1.89384 0.61156 -0.49665 H -0.53086 2.48423 -0.53532 H -0.01035 1.43378 -1.8537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931617 0.431279 -0.170246 2 6 0 -0.931930 0.437299 1.358511 3 6 0 0.484754 0.435212 1.951091 4 6 0 1.340960 1.570727 1.367341 5 6 0 1.374704 1.520807 -0.168764 6 6 0 -0.041338 1.523678 -0.762870 7 1 0 -1.945953 0.487059 -0.567517 8 35 0 -0.309046 -1.368625 -0.830628 9 1 0 -1.455801 1.355950 1.667886 10 1 0 -1.518360 -0.405762 1.738380 11 1 0 0.425027 0.523147 3.042746 12 1 0 0.957080 -0.531134 1.734701 13 1 0 0.927647 2.538585 1.689473 14 1 0 2.360633 1.518646 1.768746 15 1 0 1.940514 2.371792 -0.567127 16 1 0 1.893837 0.611558 -0.496648 17 1 0 -0.530855 2.484235 -0.535323 18 1 0 -0.010345 1.433775 -1.853701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528769 0.000000 3 C 2.550724 1.535626 0.000000 4 C 2.971046 2.539835 1.537286 0.000000 5 C 2.550723 2.971046 2.542501 1.537286 0.000000 6 C 1.528769 2.544333 2.971046 2.539835 1.535626 7 H 1.090786 2.177224 3.500630 3.965073 3.500629 8 Br 2.015776 2.905456 3.409092 4.024100 3.409090 9 H 2.123326 1.101850 2.166499 2.821051 3.378198 10 H 2.165123 1.094968 2.182876 3.495696 3.964680 11 H 3.488874 2.164567 1.096818 2.177920 3.494425 12 H 2.849954 2.155862 1.097151 2.167979 2.829849 13 H 3.369889 2.825414 2.165359 1.100612 2.165359 14 H 3.972526 3.489782 2.173938 1.097074 2.173938 15 H 3.488873 3.962483 3.494425 2.177920 1.096818 16 H 2.849952 3.384810 2.829849 2.167979 1.097151 17 H 2.123327 2.817341 3.378197 2.821049 2.166499 18 H 2.165123 3.487203 3.964681 3.495696 2.182876 6 7 8 9 10 6 C 0.000000 7 H 2.177223 0.000000 8 Br 2.905456 2.488424 0.000000 9 H 2.817342 2.447907 3.870521 0.000000 10 H 3.487203 2.509407 2.998224 1.764232 0.000000 11 H 3.962483 4.319357 4.372721 2.474129 2.518134 12 H 3.384812 3.842464 2.980836 3.063910 2.478616 13 H 2.825412 4.190506 4.811092 2.660811 3.828123 14 H 3.489781 5.006893 4.713838 3.821232 4.330227 15 H 2.164567 4.319357 4.372719 4.190725 4.999398 16 H 2.155862 3.842462 2.980833 4.057019 4.203973 17 H 1.101850 2.447907 3.870520 2.642476 3.807489 18 H 1.094968 2.509406 2.998224 3.807489 4.308254 11 12 13 14 15 11 H 0.000000 12 H 1.762263 0.000000 13 H 2.479105 3.070193 0.000000 14 H 2.522036 2.484496 1.760684 0.000000 15 H 4.329592 3.833084 2.479105 2.522035 0.000000 16 H 3.833084 2.676225 3.070193 2.484496 1.762263 17 H 4.190722 4.057020 2.660809 3.821230 2.474130 18 H 4.999398 4.203975 3.828122 4.330226 2.518134 16 17 18 16 H 0.000000 17 H 3.063910 0.000000 18 H 2.478617 1.764232 0.000000 Stoichiometry C6H11Br Framework group C1[X(C6H11Br)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070346 0.000000 1.038242 2 6 0 -0.755416 1.272167 0.846294 3 6 0 -1.547535 1.271250 -0.469264 4 6 0 -2.399995 -0.000001 -0.612374 5 6 0 -1.547533 -1.271251 -0.469264 6 6 0 -0.755416 -1.272166 0.846295 7 1 0 0.580981 0.000001 2.002123 8 35 0 1.608999 0.000000 -0.264026 9 1 0 -1.456690 1.321239 1.694752 10 1 0 -0.110281 2.154128 0.916296 11 1 0 -2.181949 2.164795 -0.515164 12 1 0 -0.842005 1.338113 -1.306819 13 1 0 -3.183302 -0.000002 0.160787 14 1 0 -2.917503 -0.000002 -1.579719 15 1 0 -2.181945 -2.164797 -0.515164 16 1 0 -0.842002 -1.338112 -1.306817 17 1 0 -1.456690 -1.321237 1.694753 18 1 0 -0.110280 -2.154126 0.916299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0316948 1.1557412 1.0579696 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.132935156811 0.000000000000 1.961992963909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.132935156811 0.000000000000 1.961992963909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.132935156811 0.000000000000 1.961992963909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.132935156811 0.000000000000 1.961992963909 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.427529433108 2.404046984878 1.599263912860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.427529433108 2.404046984878 1.599263912860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.427529433108 2.404046984878 1.599263912860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.427529433108 2.404046984878 1.599263912860 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.924417744008 2.402314835995 -0.886781046619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.924417744008 2.402314835995 -0.886781046619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.924417744008 2.402314835995 -0.886781046619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.924417744008 2.402314835995 -0.886781046619 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.535333257301 -0.000002019476 -1.157218214447 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.535333257301 -0.000002019476 -1.157218214447 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.535333257301 -0.000002019476 -1.157218214447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.535333257301 -0.000002019476 -1.157218214447 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.924413319057 -2.402316615653 -0.886779725145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.924413319057 -2.402316615653 -0.886779725145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.924413319057 -2.402316615653 -0.886779725145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.924413319057 -2.402316615653 -0.886779725145 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.427528512856 -2.404045354981 1.599266550404 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.427528512856 -2.404045354981 1.599266550404 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.427528512856 -2.404045354981 1.599266550404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.427528512856 -2.404045354981 1.599266550404 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.097894144517 0.000001924774 3.783463962262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.097894144517 0.000001924774 3.783463962262 0.1612777588D+00 0.1000000000D+01 Atom Br8 Shell 27 S 8 bf 93 - 93 3.040567055728 0.000000000000 -0.498936544408 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br8 Shell 28 S 2 bf 94 - 94 3.040567055728 0.000000000000 -0.498936544408 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br8 Shell 29 S 1 bf 95 - 95 3.040567055728 0.000000000000 -0.498936544408 0.4771000000D+01 0.1000000000D+01 Atom Br8 Shell 30 S 1 bf 96 - 96 3.040567055728 0.000000000000 -0.498936544408 0.2077000000D+01 0.1000000000D+01 Atom Br8 Shell 31 S 1 bf 97 - 97 3.040567055728 0.000000000000 -0.498936544408 0.4211000000D+00 0.1000000000D+01 Atom Br8 Shell 32 S 1 bf 98 - 98 3.040567055728 0.000000000000 -0.498936544408 0.1610000000D+00 0.1000000000D+01 Atom Br8 Shell 33 P 6 bf 99 - 101 3.040567055728 0.000000000000 -0.498936544408 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br8 Shell 34 P 3 bf 102 - 104 3.040567055728 0.000000000000 -0.498936544408 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br8 Shell 35 P 1 bf 105 - 107 3.040567055728 0.000000000000 -0.498936544408 0.4650000000D+00 0.1000000000D+01 Atom Br8 Shell 36 P 1 bf 108 - 110 3.040567055728 0.000000000000 -0.498936544408 0.1427000000D+00 0.1000000000D+01 Atom Br8 Shell 37 D 5 bf 111 - 116 3.040567055728 0.000000000000 -0.498936544408 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br8 Shell 38 D 1 bf 117 - 122 3.040567055728 0.000000000000 -0.498936544408 0.3380000000D+00 0.1000000000D+01 Atom H9 Shell 39 S 3 bf 123 - 123 -2.752744889608 2.496780332836 3.202616581444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 40 S 1 bf 124 - 124 -2.752744889608 2.496780332836 3.202616581444 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 41 S 3 bf 125 - 125 -0.208400995517 4.070711488432 1.731547572619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 42 S 1 bf 126 - 126 -0.208400995517 4.070711488432 1.731547572619 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 43 S 3 bf 127 - 127 -4.123285837146 4.090870051575 -0.973519167486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 44 S 1 bf 128 - 128 -4.123285837146 4.090870051575 -0.973519167486 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 45 S 3 bf 129 - 129 -1.591159531484 2.528666694809 -2.469529260655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 46 S 1 bf 130 - 130 -1.591159531484 2.528666694809 -2.469529260655 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 47 S 3 bf 131 - 131 -6.015568586385 -0.000003332936 0.303842624170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 48 S 1 bf 132 - 132 -6.015568586385 -0.000003332936 0.303842624170 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 133 - 133 -5.513282262275 -0.000004235906 -2.985236465493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 134 - 134 -5.513282262275 -0.000004235906 -2.985236465493 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 135 - 135 -4.123278667175 -4.090873469956 -0.973519353548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 136 - 136 -4.123278667175 -4.090873469956 -0.973519353548 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 137 - 137 -1.591153533003 -2.528665358798 -2.469526698318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 138 - 138 -1.591153533003 -2.528665358798 -2.469526698318 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 139 - 139 -2.752745414419 -2.496776145913 3.202618222284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 140 - 140 -2.752745414419 -2.496776145913 3.202618222284 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 141 - 141 -0.208398720867 -4.070708447454 1.731554391220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 142 - 142 -0.208398720867 -4.070708447454 1.731554391220 0.1612777588D+00 0.1000000000D+01 There are 142 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -2806.99059884 A.U. after 14 cycles Convg = 0.2900D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 76.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88568 -61.84767 -56.36785 -56.36426 -56.36424 Alpha occ. eigenvalues -- -10.24421 -10.19352 -10.19351 -10.18260 -10.18217 Alpha occ. eigenvalues -- -10.18211 -8.55824 -6.51123 -6.49953 -6.49943 Alpha occ. eigenvalues -- -2.62695 -2.62372 -2.62364 -2.61430 -2.61430 Alpha occ. eigenvalues -- -0.84674 -0.77157 -0.74856 -0.71273 -0.61734 Alpha occ. eigenvalues -- -0.60745 -0.54040 -0.49283 -0.45330 -0.44664 Alpha occ. eigenvalues -- -0.42994 -0.39558 -0.39003 -0.38462 -0.34941 Alpha occ. eigenvalues -- -0.34202 -0.31928 -0.31243 -0.31172 -0.26424 Alpha occ. eigenvalues -- -0.26176 Alpha virt. eigenvalues -- 0.00423 0.07684 0.11160 0.13413 0.13678 Alpha virt. eigenvalues -- 0.15069 0.16209 0.16243 0.17221 0.17590 Alpha virt. eigenvalues -- 0.17601 0.18341 0.21593 0.22381 0.24461 Alpha virt. eigenvalues -- 0.25492 0.25752 0.28182 0.32617 0.43729 Alpha virt. eigenvalues -- 0.43921 0.47366 0.47489 0.47569 0.52140 Alpha virt. eigenvalues -- 0.52525 0.52732 0.54342 0.55608 0.56536 Alpha virt. eigenvalues -- 0.56656 0.62733 0.64635 0.68275 0.69947 Alpha virt. eigenvalues -- 0.71016 0.72107 0.73061 0.73991 0.78704 Alpha virt. eigenvalues -- 0.81408 0.85402 0.85436 0.87121 0.89450 Alpha virt. eigenvalues -- 0.89661 0.90469 0.91981 0.93213 0.95766 Alpha virt. eigenvalues -- 0.96377 0.96906 0.99637 1.03455 1.05710 Alpha virt. eigenvalues -- 1.15597 1.20178 1.36449 1.39442 1.41340 Alpha virt. eigenvalues -- 1.43550 1.55039 1.55338 1.60114 1.68473 Alpha virt. eigenvalues -- 1.69255 1.72059 1.74671 1.87870 1.88105 Alpha virt. eigenvalues -- 1.90861 1.90938 1.94081 1.98604 2.00680 Alpha virt. eigenvalues -- 2.03634 2.10338 2.13132 2.13368 2.23009 Alpha virt. eigenvalues -- 2.26648 2.33795 2.34537 2.36418 2.37313 Alpha virt. eigenvalues -- 2.38180 2.39964 2.58741 2.59906 2.67492 Alpha virt. eigenvalues -- 2.68360 2.69013 2.77375 4.10889 4.24667 Alpha virt. eigenvalues -- 4.25548 4.53997 4.54290 4.55234 8.67638 Alpha virt. eigenvalues -- 73.69376 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.88568 -61.84767 -56.36785 -56.36426 -56.36424 1 1 C 1S 0.00004 0.00036 0.00059 0.00001 0.00000 2 2S 0.00026 0.00227 0.00321 -0.00001 0.00000 3 2PX -0.00020 -0.00173 0.00016 0.00003 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 5 2PZ 0.00009 0.00078 -0.00069 -0.00038 0.00000 6 3S -0.00090 -0.00771 -0.01263 0.00064 0.00000 7 3PX 0.00073 0.00632 0.00273 0.00004 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00118 9 3PZ 0.00025 0.00213 0.00506 0.00153 0.00000 10 4XX -0.00009 -0.00083 0.00014 0.00004 0.00000 11 4YY -0.00003 -0.00026 0.00093 -0.00004 0.00000 12 4ZZ -0.00001 -0.00014 0.00058 0.00014 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 14 4XZ 0.00008 0.00075 0.00106 -0.00010 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 16 2 C 1S -0.00001 -0.00009 -0.00031 -0.00005 0.00006 17 2S -0.00013 -0.00109 -0.00131 -0.00018 0.00033 18 2PX 0.00005 0.00043 -0.00002 0.00000 0.00019 19 2PY -0.00001 -0.00009 -0.00007 -0.00002 -0.00006 20 2PZ 0.00005 0.00040 0.00048 0.00018 -0.00015 21 3S 0.00031 0.00274 0.00813 0.00010 -0.00090 22 3PX 0.00030 0.00259 0.00278 0.00082 -0.00176 23 3PY -0.00048 -0.00414 -0.00237 0.00030 0.00080 24 3PZ -0.00021 -0.00188 -0.00324 -0.00070 0.00097 25 4XX 0.00004 0.00032 -0.00036 -0.00008 -0.00001 26 4YY 0.00005 0.00043 -0.00035 -0.00007 -0.00002 27 4ZZ 0.00000 -0.00002 -0.00056 -0.00014 0.00018 28 4XY -0.00005 -0.00042 -0.00021 -0.00007 0.00007 29 4XZ -0.00003 -0.00028 -0.00011 -0.00007 0.00002 30 4YZ 0.00001 0.00008 0.00019 0.00004 -0.00003 31 3 C 1S -0.00001 -0.00012 -0.00013 -0.00004 -0.00002 32 2S -0.00007 -0.00061 -0.00039 -0.00017 -0.00008 33 2PX -0.00005 -0.00044 -0.00049 -0.00025 0.00001 34 2PY 0.00003 0.00029 0.00031 0.00018 -0.00007 35 2PZ -0.00006 -0.00051 -0.00028 -0.00019 0.00013 36 3S 0.00013 0.00108 0.00088 0.00046 0.00104 37 3PX -0.00001 -0.00009 -0.00061 0.00013 0.00085 38 3PY -0.00042 -0.00361 -0.00333 -0.00207 0.00029 39 3PZ 0.00036 0.00311 -0.00009 0.00111 -0.00090 40 4XX -0.00001 -0.00012 -0.00044 -0.00012 0.00004 41 4YY -0.00001 -0.00012 -0.00017 -0.00009 -0.00003 42 4ZZ -0.00001 -0.00011 -0.00016 0.00003 -0.00011 43 4XY 0.00000 0.00000 0.00009 0.00008 -0.00001 44 4XZ 0.00001 0.00008 -0.00008 0.00003 -0.00001 45 4YZ 0.00000 0.00002 0.00001 -0.00003 -0.00002 46 4 C 1S 0.00003 0.00023 0.00023 0.00010 0.00000 47 2S 0.00013 0.00110 0.00100 0.00046 0.00000 48 2PX 0.00001 0.00008 -0.00002 0.00008 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 50 2PZ 0.00001 0.00008 0.00004 -0.00007 0.00000 51 3S -0.00082 -0.00710 -0.00744 -0.00339 0.00000 52 3PX -0.00043 -0.00377 -0.00286 -0.00201 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00039 54 3PZ -0.00030 -0.00256 -0.00101 -0.00031 0.00000 55 4XX -0.00001 -0.00009 0.00004 -0.00005 0.00000 56 4YY 0.00005 0.00044 0.00039 0.00020 0.00000 57 4ZZ 0.00005 0.00040 0.00039 0.00023 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00002 -0.00014 -0.00012 -0.00007 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 61 5 C 1S -0.00001 -0.00012 -0.00013 -0.00004 0.00002 62 2S -0.00007 -0.00061 -0.00039 -0.00017 0.00008 63 2PX -0.00005 -0.00044 -0.00049 -0.00025 -0.00001 64 2PY -0.00003 -0.00029 -0.00031 -0.00018 -0.00007 65 2PZ -0.00006 -0.00051 -0.00028 -0.00019 -0.00013 66 3S 0.00013 0.00108 0.00088 0.00046 -0.00104 67 3PX -0.00001 -0.00009 -0.00061 0.00013 -0.00085 68 3PY 0.00042 0.00361 0.00333 0.00207 0.00029 69 3PZ 0.00036 0.00311 -0.00009 0.00111 0.00090 70 4XX -0.00001 -0.00012 -0.00044 -0.00012 -0.00004 71 4YY -0.00001 -0.00012 -0.00017 -0.00009 0.00003 72 4ZZ -0.00001 -0.00011 -0.00016 0.00003 0.00011 73 4XY 0.00000 0.00000 -0.00009 -0.00008 -0.00001 74 4XZ 0.00001 0.00008 -0.00008 0.00003 0.00001 75 4YZ 0.00000 -0.00002 -0.00001 0.00003 -0.00002 76 6 C 1S -0.00001 -0.00009 -0.00031 -0.00005 -0.00006 77 2S -0.00013 -0.00109 -0.00131 -0.00018 -0.00033 78 2PX 0.00005 0.00043 -0.00002 0.00000 -0.00019 79 2PY 0.00001 0.00009 0.00007 0.00002 -0.00006 80 2PZ 0.00005 0.00040 0.00048 0.00018 0.00015 81 3S 0.00031 0.00274 0.00813 0.00010 0.00090 82 3PX 0.00030 0.00259 0.00278 0.00082 0.00176 83 3PY 0.00048 0.00414 0.00237 -0.00030 0.00080 84 3PZ -0.00021 -0.00188 -0.00324 -0.00070 -0.00097 85 4XX 0.00004 0.00032 -0.00036 -0.00008 0.00001 86 4YY 0.00005 0.00043 -0.00035 -0.00007 0.00002 87 4ZZ 0.00000 -0.00002 -0.00056 -0.00014 -0.00018 88 4XY 0.00005 0.00042 0.00021 0.00007 0.00007 89 4XZ -0.00003 -0.00028 -0.00011 -0.00007 -0.00002 90 4YZ -0.00001 -0.00008 -0.00019 -0.00004 -0.00003 91 7 H 1S -0.00002 -0.00015 -0.00031 0.00005 0.00000 92 2S 0.00016 0.00138 0.00048 -0.00189 0.00000 93 8 Br 1S 0.99479 -0.42152 -0.00010 0.00010 0.00000 94 2S 0.03204 1.16647 0.00203 0.00025 0.00000 95 3S -0.04250 -0.27714 -0.00434 -0.00123 0.00000 96 4S -0.04273 -0.39854 -0.00284 -0.00081 0.00000 97 5S -0.02406 -0.20833 0.00204 0.00099 0.00000 98 6S -0.01968 -0.17081 -0.01527 -0.00529 0.00000 99 7PX -0.00002 -0.00065 0.77974 0.58866 0.00000 100 7PY 0.00000 0.00000 0.00000 0.00000 0.97711 101 7PZ 0.00001 0.00055 -0.58863 0.77987 0.00000 102 8PX 0.00008 0.00064 0.04927 0.03698 0.00000 103 8PY 0.00000 0.00000 0.00000 0.00000 0.06122 104 8PZ -0.00003 -0.00020 -0.03707 0.04882 0.00000 105 9PX -0.00037 -0.00320 -0.01638 -0.01154 0.00000 106 9PY 0.00000 0.00000 0.00000 0.00000 -0.01832 107 9PZ 0.00013 0.00113 0.01179 -0.01440 0.00000 108 10PX 0.00064 0.00561 0.00772 0.00574 0.00000 109 10PY 0.00000 0.00000 0.00000 0.00000 0.00842 110 10PZ -0.00031 -0.00266 -0.00523 0.00641 0.00000 111 11XX 0.04069 0.35830 0.00417 0.00120 0.00000 112 11YY 0.04069 0.35821 0.00420 0.00117 0.00000 113 11ZZ 0.04069 0.35824 0.00416 0.00118 0.00000 114 11XY 0.00000 0.00000 0.00000 0.00000 0.00004 115 11XZ 0.00000 -0.00006 0.00001 0.00000 0.00000 116 11YZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 12XX 0.01069 0.09254 0.00588 0.00143 0.00000 118 12YY 0.01071 0.09277 0.00530 0.00176 0.00000 119 12ZZ 0.01068 0.09251 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0.59194 22 3PX 0.29219 23 3PY 0.28116 24 3PZ 0.29002 25 4XX -0.00253 26 4YY 0.00194 27 4ZZ 0.00040 28 4XY 0.01141 29 4XZ 0.01172 30 4YZ 0.00334 31 3 C 1S 1.99215 32 2S 0.67859 33 2PX 0.70643 34 2PY 0.70321 35 2PZ 0.69668 36 3S 0.59509 37 3PX 0.29601 38 3PY 0.28361 39 3PZ 0.28698 40 4XX -0.00246 41 4YY 0.00218 42 4ZZ -0.00023 43 4XY 0.01084 44 4XZ 0.01205 45 4YZ 0.00315 46 4 C 1S 1.99215 47 2S 0.67908 48 2PX 0.69786 49 2PY 0.68729 50 2PZ 0.71634 51 3S 0.59609 52 3PX 0.28927 53 3PY 0.24768 54 3PZ 0.32901 55 4XX -0.00160 56 4YY -0.00437 57 4ZZ 0.00610 58 4XY 0.00894 59 4XZ 0.01320 60 4YZ 0.00322 61 5 C 1S 1.99215 62 2S 0.67859 63 2PX 0.70643 64 2PY 0.70321 65 2PZ 0.69668 66 3S 0.59509 67 3PX 0.29601 68 3PY 0.28361 69 3PZ 0.28698 70 4XX -0.00246 71 4YY 0.00218 72 4ZZ -0.00023 73 4XY 0.01084 74 4XZ 0.01205 75 4YZ 0.00315 76 6 C 1S 1.99217 77 2S 0.68155 78 2PX 0.70628 79 2PY 0.69611 80 2PZ 0.70529 81 3S 0.59194 82 3PX 0.29219 83 3PY 0.28116 84 3PZ 0.29002 85 4XX -0.00253 86 4YY 0.00194 87 4ZZ 0.00040 88 4XY 0.01141 89 4XZ 0.01172 90 4YZ 0.00334 91 7 H 1S 0.53322 92 2S 0.29187 93 8 Br 1S 2.00265 94 2S 2.18495 95 3S 0.74057 96 4S 1.67014 97 5S 1.17400 98 6S 0.85349 99 7PX 1.99678 100 7PY 1.99739 101 7PZ 1.99709 102 8PX 1.99235 103 8PY 1.99410 104 8PZ 1.99298 105 9PX 0.86926 106 9PY 1.03432 107 9PZ 0.92187 108 10PX 0.67849 109 10PY 0.94196 110 10PZ 0.75367 111 11XX 1.05484 112 11YY 1.05516 113 11ZZ 1.05511 114 11XY 1.99070 115 11XZ 1.99049 116 11YZ 1.99079 117 12XX 0.07725 118 12YY 0.04851 119 12ZZ 0.06714 120 12XY 0.01432 121 12XZ 0.02679 122 12YZ 0.01221 123 9 H 1S 0.52778 124 2S 0.33293 125 10 H 1S 0.52907 126 2S 0.31379 127 11 H 1S 0.53131 128 2S 0.33401 129 12 H 1S 0.52789 130 2S 0.31504 131 13 H 1S 0.53107 132 2S 0.34317 133 14 H 1S 0.53112 134 2S 0.33248 135 15 H 1S 0.53131 136 2S 0.33401 137 16 H 1S 0.52789 138 2S 0.31504 139 17 H 1S 0.52778 140 2S 0.33293 141 18 H 1S 0.52907 142 2S 0.31379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024070 0.355026 -0.038649 -0.013785 -0.038649 0.355026 2 C 0.355026 5.069601 0.378074 -0.042794 -0.016743 -0.041348 3 C -0.038649 0.378074 5.005673 0.381521 -0.041313 -0.016743 4 C -0.013785 -0.042794 0.381521 4.993810 0.381521 -0.042794 5 C -0.038649 -0.016743 -0.041313 0.381521 5.005673 0.378074 6 C 0.355026 -0.041348 -0.016743 -0.042794 0.378074 5.069600 7 H 0.371795 -0.041093 0.004658 -0.000016 0.004658 -0.041093 8 Br 0.252295 -0.053811 -0.009828 -0.000958 -0.009828 -0.053811 9 H -0.037275 0.355887 -0.039466 -0.003936 -0.000532 -0.002964 10 H -0.034323 0.371302 -0.031098 0.004494 0.000052 0.005008 11 H 0.004840 -0.033574 0.369820 -0.032711 0.004694 0.000091 12 H -0.006683 -0.040219 0.376400 -0.037526 -0.003806 -0.000471 13 H -0.001220 -0.003673 -0.042871 0.372193 -0.042871 -0.003673 14 H 0.000173 0.004701 -0.032302 0.370925 -0.032302 0.004701 15 H 0.004840 0.000091 0.004694 -0.032711 0.369820 -0.033574 16 H -0.006683 -0.000471 -0.003806 -0.037526 0.376400 -0.040219 17 H -0.037275 -0.002964 -0.000532 -0.003936 -0.039466 0.355887 18 H -0.034323 0.005008 0.000052 0.004494 -0.031098 0.371302 7 8 9 10 11 12 1 C 0.371795 0.252295 -0.037275 -0.034323 0.004840 -0.006683 2 C -0.041093 -0.053811 0.355887 0.371302 -0.033574 -0.040219 3 C 0.004658 -0.009828 -0.039466 -0.031098 0.369820 0.376400 4 C -0.000016 -0.000958 -0.003936 0.004494 -0.032711 -0.037526 5 C 0.004658 -0.009828 -0.000532 0.000052 0.004694 -0.003806 6 C -0.041093 -0.053811 -0.002964 0.005008 0.000091 -0.000471 7 H 0.581260 -0.043298 -0.002959 -0.002831 -0.000134 0.000061 8 Br -0.043298 35.065617 0.005355 -0.001344 0.000086 0.012394 9 H -0.002959 0.005355 0.610378 -0.032891 -0.004416 0.005720 10 H -0.002831 -0.001344 -0.032891 0.570947 -0.002242 -0.003747 11 H -0.000134 0.000086 -0.004416 -0.002242 0.600188 -0.034389 12 H 0.000061 0.012394 0.005720 -0.003747 -0.034389 0.570350 13 H -0.000061 0.000061 0.004789 -0.000033 -0.004473 0.005509 14 H 0.000011 -0.000029 -0.000046 -0.000148 -0.002257 -0.004005 15 H -0.000134 0.000086 -0.000027 0.000010 -0.000153 -0.000025 16 H 0.000061 0.012394 0.000090 -0.000031 -0.000025 0.003310 17 H -0.002959 0.005355 0.003129 -0.000122 -0.000027 0.000090 18 H -0.002831 -0.001344 -0.000122 -0.000146 0.000010 -0.000031 13 14 15 16 17 18 1 C -0.001220 0.000173 0.004840 -0.006683 -0.037275 -0.034323 2 C -0.003673 0.004701 0.000091 -0.000471 -0.002964 0.005008 3 C -0.042871 -0.032302 0.004694 -0.003806 -0.000532 0.000052 4 C 0.372193 0.370925 -0.032711 -0.037526 -0.003936 0.004494 5 C -0.042871 -0.032302 0.369820 0.376400 -0.039466 -0.031098 6 C -0.003673 0.004701 -0.033574 -0.040219 0.355887 0.371302 7 H -0.000061 0.000011 -0.000134 0.000061 -0.002959 -0.002831 8 Br 0.000061 -0.000029 0.000086 0.012394 0.005355 -0.001344 9 H 0.004789 -0.000046 -0.000027 0.000090 0.003129 -0.000122 10 H -0.000033 -0.000148 0.000010 -0.000031 -0.000122 -0.000146 11 H -0.004473 -0.002257 -0.000153 -0.000025 -0.000027 0.000010 12 H 0.005509 -0.004005 -0.000025 0.003310 0.000090 -0.000031 13 H 0.621497 -0.036728 -0.004473 0.005509 0.004789 -0.000033 14 H -0.036728 0.597355 -0.002257 -0.004005 -0.000046 -0.000148 15 H -0.004473 -0.002257 0.600188 -0.034389 -0.004416 -0.002242 16 H 0.005509 -0.004005 -0.034389 0.570350 0.005720 -0.003747 17 H 0.004789 -0.000046 -0.004416 0.005720 0.610378 -0.032890 18 H -0.000033 -0.000148 -0.002242 -0.003747 -0.032890 0.570947 Mulliken atomic charges: 1 1 C -0.119199 2 C -0.262997 3 C -0.264285 4 C -0.260264 5 C -0.264285 6 C -0.262997 7 H 0.174907 8 Br -0.179393 9 H 0.139288 10 H 0.157142 11 H 0.134673 12 H 0.157068 13 H 0.125762 14 H 0.136408 15 H 0.134673 16 H 0.157068 17 H 0.139288 18 H 0.157142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055708 2 C 0.033433 3 C 0.027456 4 C 0.001907 5 C 0.027456 6 C 0.033433 7 H 0.000000 8 Br -0.179393 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.422947 2 C 0.035626 3 C 0.095309 4 C 0.125843 5 C 0.095309 6 C 0.035626 7 H -0.073876 8 Br -0.341656 9 H -0.048559 10 H -0.025670 11 H -0.052124 12 H -0.016893 13 H -0.054245 14 H -0.054392 15 H -0.052124 16 H -0.016893 17 H -0.048559 18 H -0.025670 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349071 2 C -0.038603 3 C 0.026292 4 C 0.017206 5 C 0.026292 6 C -0.038603 7 H 0.000000 8 Br -0.341656 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.4985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9561 Y= 0.0000 Z= 1.1532 Tot= 2.2708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5155 YY= -56.0481 ZZ= -54.7144 XY= 0.0000 XZ= -0.1956 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0895 YY= 0.3779 ZZ= 1.7116 XY= 0.0000 XZ= -0.1956 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.7981 YYY= 0.0000 ZZZ= -5.7201 XYY= 15.1778 XXY= 0.0000 XXZ= -4.3748 XZZ= 17.2372 YZZ= 0.0000 YYZ= -1.7298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.8879 YYYY= -366.9969 ZZZZ= -240.9288 XXXY= 0.0000 XXXZ= -22.6165 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -12.6664 ZZZY= 0.0000 XXYY= -203.9943 XXZZ= -177.5308 YYZZ= -104.8711 XXYZ= 0.0000 YYXZ= -3.7502 ZZXY= 0.0000 N-N= 5.265899237976D+02 E-N=-7.730935775760D+03 KE= 2.788858818275D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.88568 583.65263 2 (A)--O -61.84767 119.56480 3 (A)--O -56.36785 117.12098 4 (A)--O -56.36426 117.14316 5 (A)--O -56.36424 117.14473 6 (A)--O -10.24421 15.89023 7 (A)--O -10.19352 15.88580 8 (A)--O -10.19351 15.88408 9 (A)--O -10.18260 15.88312 10 (A)--O -10.18217 15.88630 11 (A)--O -10.18211 15.88683 12 (A)--O -8.55824 27.61696 13 (A)--O -6.51123 26.12777 14 (A)--O -6.49953 26.14790 15 (A)--O -6.49943 26.14712 16 (A)--O -2.62695 21.38583 17 (A)--O -2.62372 21.39543 18 (A)--O -2.62364 21.39560 19 (A)--O -2.61430 21.40329 20 (A)--O -2.61430 21.40307 21 (A)--O -0.84674 1.45970 22 (A)--O -0.77157 2.09858 23 (A)--O -0.74856 1.39537 24 (A)--O -0.71273 2.71693 25 (A)--O -0.61734 1.36834 26 (A)--O -0.60745 1.48134 27 (A)--O -0.54040 1.37668 28 (A)--O -0.49283 0.92968 29 (A)--O -0.45330 1.06919 30 (A)--O -0.44664 0.99017 31 (A)--O -0.42994 1.19987 32 (A)--O -0.39558 1.18438 33 (A)--O -0.39003 1.28915 34 (A)--O -0.38462 1.19099 35 (A)--O -0.34941 1.14728 36 (A)--O -0.34202 1.51520 37 (A)--O -0.31928 1.54826 38 (A)--O -0.31243 1.36809 39 (A)--O -0.31172 1.35894 40 (A)--O -0.26424 2.39934 41 (A)--O -0.26176 2.37626 42 (A)--V 0.00423 2.22099 43 (A)--V 0.07684 0.92430 44 (A)--V 0.11160 0.89312 45 (A)--V 0.13413 1.02232 46 (A)--V 0.13678 1.01087 47 (A)--V 0.15069 0.93748 48 (A)--V 0.16209 1.22072 49 (A)--V 0.16243 1.27175 50 (A)--V 0.17221 1.15351 51 (A)--V 0.17590 1.12837 52 (A)--V 0.17601 1.05172 53 (A)--V 0.18341 1.13202 54 (A)--V 0.21593 1.42508 55 (A)--V 0.22381 1.30113 56 (A)--V 0.24461 1.70516 57 (A)--V 0.25492 1.47748 58 (A)--V 0.25752 1.51314 59 (A)--V 0.28182 1.50251 60 (A)--V 0.32617 1.70955 61 (A)--V 0.43729 1.88757 62 (A)--V 0.43921 2.04690 63 (A)--V 0.47366 1.88036 64 (A)--V 0.47489 2.63435 65 (A)--V 0.47569 1.96868 66 (A)--V 0.52140 2.77338 67 (A)--V 0.52525 2.85378 68 (A)--V 0.52732 2.02154 69 (A)--V 0.54342 2.17885 70 (A)--V 0.55608 1.99888 71 (A)--V 0.56536 1.96651 72 (A)--V 0.56656 2.31941 73 (A)--V 0.62733 2.59796 74 (A)--V 0.64635 2.71535 75 (A)--V 0.68275 2.60361 76 (A)--V 0.69947 2.60946 77 (A)--V 0.71016 2.59978 78 (A)--V 0.72107 2.35196 79 (A)--V 0.73061 2.56735 80 (A)--V 0.73991 2.54258 81 (A)--V 0.78704 2.40505 82 (A)--V 0.81408 2.61479 83 (A)--V 0.85402 2.59111 84 (A)--V 0.85436 2.68719 85 (A)--V 0.87121 2.64867 86 (A)--V 0.89450 2.67857 87 (A)--V 0.89661 2.24073 88 (A)--V 0.90469 2.60227 89 (A)--V 0.91981 2.61474 90 (A)--V 0.93213 2.57329 91 (A)--V 0.95766 2.60463 92 (A)--V 0.96377 2.61091 93 (A)--V 0.96906 2.71141 94 (A)--V 0.99637 2.38368 95 (A)--V 1.03455 2.31305 96 (A)--V 1.05710 2.47626 97 (A)--V 1.15597 2.19757 98 (A)--V 1.20178 2.60263 99 (A)--V 1.36449 2.58436 100 (A)--V 1.39442 2.51817 101 (A)--V 1.41340 2.59893 102 (A)--V 1.43550 2.62741 103 (A)--V 1.55039 2.67603 104 (A)--V 1.55338 2.84589 105 (A)--V 1.60114 5.64881 106 (A)--V 1.68473 2.91627 107 (A)--V 1.69255 2.78257 108 (A)--V 1.72059 3.06680 109 (A)--V 1.74671 2.94725 110 (A)--V 1.87870 3.38162 111 (A)--V 1.88105 3.37371 112 (A)--V 1.90861 3.11633 113 (A)--V 1.90938 3.66496 114 (A)--V 1.94081 3.22368 115 (A)--V 1.98604 3.34706 116 (A)--V 2.00680 3.42811 117 (A)--V 2.03634 3.31077 118 (A)--V 2.10338 3.38998 119 (A)--V 2.13132 3.50361 120 (A)--V 2.13368 3.57287 121 (A)--V 2.23009 3.68522 122 (A)--V 2.26648 3.66506 123 (A)--V 2.33795 3.71805 124 (A)--V 2.34537 3.66264 125 (A)--V 2.36418 3.69226 126 (A)--V 2.37313 3.73801 127 (A)--V 2.38180 3.82812 128 (A)--V 2.39964 3.80355 129 (A)--V 2.58741 4.17305 130 (A)--V 2.59906 4.17264 131 (A)--V 2.67492 4.13203 132 (A)--V 2.68360 4.28003 133 (A)--V 2.69013 4.27757 134 (A)--V 2.77375 4.36844 135 (A)--V 4.10889 10.17431 136 (A)--V 4.24667 10.37226 137 (A)--V 4.25548 10.40558 138 (A)--V 4.53997 10.33921 139 (A)--V 4.54290 10.62417 140 (A)--V 4.55234 10.67884 141 (A)--V 8.67638 33.40893 142 (A)--V 73.69376 339.33736 Total kinetic energy from orbitals= 2.788858818275D+03 Exact polarizability: 87.254 0.000 71.955 -4.331 0.000 70.980 Approx polarizability: 123.728 0.000 100.271 -16.053 0.000 111.487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006049 0.000032945 0.000015030 2 6 -0.000004130 -0.000005819 -0.000009718 3 6 -0.000005113 -0.000003234 0.000007526 4 6 0.000005610 -0.000004044 0.000000082 5 6 0.000001562 0.000004915 -0.000007944 6 6 -0.000006968 -0.000009247 -0.000003069 7 1 0.000004104 -0.000026251 -0.000011755 8 35 0.000017990 -0.000008869 0.000002995 9 1 0.000003886 0.000000508 0.000000754 10 1 -0.000004871 0.000001696 -0.000003193 11 1 -0.000003978 0.000002547 -0.000001277 12 1 0.000003124 0.000002214 0.000004766 13 1 0.000001045 0.000004189 0.000002597 14 1 -0.000003510 0.000002579 -0.000000097 15 1 -0.000004481 0.000001937 -0.000000041 16 1 0.000004484 0.000003857 0.000001488 17 1 0.000003262 -0.000000292 0.000002305 18 1 -0.000005966 0.000000370 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032945 RMS 0.000007928 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000033( 19) 0.000015( 37) 2 C -0.000004( 2) -0.000006( 20) -0.000010( 38) 3 C -0.000005( 3) -0.000003( 21) 0.000008( 39) 4 C 0.000006( 4) -0.000004( 22) 0.000000( 40) 5 C 0.000002( 5) 0.000005( 23) -0.000008( 41) 6 C -0.000007( 6) -0.000009( 24) -0.000003( 42) 7 H 0.000004( 7) -0.000026( 25) -0.000012( 43) 8 Br 0.000018( 8) -0.000009( 26) 0.000003( 44) 9 H 0.000004( 9) 0.000001( 27) 0.000001( 45) 10 H -0.000005( 10) 0.000002( 28) -0.000003( 46) 11 H -0.000004( 11) 0.000003( 29) -0.000001( 47) 12 H 0.000003( 12) 0.000002( 30) 0.000005( 48) 13 H 0.000001( 13) 0.000004( 31) 0.000003( 49) 14 H -0.000004( 14) 0.000003( 32) 0.000000( 50) 15 H -0.000004( 15) 0.000002( 33) 0.000000( 51) 16 H 0.000004( 16) 0.000004( 34) 0.000001( 52) 17 H 0.000003( 17) 0.000000( 35) 0.000002( 53) 18 H -0.000006( 18) 0.000000( 36) 0.000000( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000032945 RMS 0.000007928 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899237976 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) = -2806.99220893 A.U. after 9 cycles Convg = 0.5998D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752043D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88776 -61.84976 -56.36991 -56.36636 -56.36634 Alpha occ. eigenvalues -- -10.24432 -10.19125 -10.19124 -10.17779 -10.17779 Alpha occ. eigenvalues -- -10.17615 -8.56033 -6.51321 -6.50168 -6.50157 Alpha occ. eigenvalues -- -2.62895 -2.62577 -2.62569 -2.61648 -2.61648 Alpha occ. eigenvalues -- -0.84468 -0.76952 -0.74540 -0.71215 -0.61398 Alpha occ. eigenvalues -- -0.60413 -0.53744 -0.49021 -0.45016 -0.44371 Alpha occ. eigenvalues -- -0.42657 -0.39203 -0.38723 -0.38116 -0.34603 Alpha occ. eigenvalues -- -0.33950 -0.31707 -0.30859 -0.30795 -0.26644 Alpha occ. eigenvalues -- -0.26378 Alpha virt. eigenvalues -- 0.00298 0.08031 0.11506 0.13821 0.14073 Alpha virt. eigenvalues -- 0.15306 0.16469 0.16679 0.17566 0.17911 Alpha virt. eigenvalues -- 0.18246 0.18689 0.21858 0.22718 0.24810 Alpha virt. eigenvalues -- 0.25764 0.26162 0.28600 0.32430 0.43654 Alpha virt. eigenvalues -- 0.43815 0.47266 0.47409 0.47475 0.52041 Alpha virt. eigenvalues -- 0.52410 0.53053 0.54430 0.55818 0.56935 Alpha virt. eigenvalues -- 0.56940 0.63057 0.65114 0.68541 0.70028 Alpha virt. eigenvalues -- 0.71351 0.72391 0.73388 0.74204 0.78888 Alpha virt. eigenvalues -- 0.81582 0.85785 0.85868 0.87343 0.89879 Alpha virt. eigenvalues -- 0.90011 0.90655 0.92486 0.93634 0.95974 Alpha virt. eigenvalues -- 0.96726 0.97283 1.00004 1.03807 1.06004 Alpha virt. eigenvalues -- 1.15939 1.20413 1.36772 1.39747 1.41600 Alpha virt. eigenvalues -- 1.43842 1.55376 1.55576 1.60004 1.68771 Alpha virt. eigenvalues -- 1.69581 1.72390 1.74956 1.88113 1.88440 Alpha virt. eigenvalues -- 1.91153 1.91220 1.94424 1.98916 2.01104 Alpha virt. eigenvalues -- 2.03976 2.10637 2.13463 2.13660 2.23215 Alpha virt. eigenvalues -- 2.26961 2.34149 2.34875 2.36800 2.37649 Alpha virt. eigenvalues -- 2.38469 2.40402 2.59082 2.60231 2.67806 Alpha virt. eigenvalues -- 2.68691 2.69351 2.77713 4.11199 4.24997 Alpha virt. eigenvalues -- 4.25901 4.54288 4.54625 4.55589 8.67408 Alpha virt. eigenvalues -- 73.69125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028343 0.355386 -0.039014 -0.013770 -0.039014 0.355386 2 C 0.355386 5.069966 0.377678 -0.042772 -0.016592 -0.041543 3 C -0.039014 0.377678 5.005624 0.381359 -0.041527 -0.016591 4 C -0.013770 -0.042772 0.381359 4.990273 0.381359 -0.042772 5 C -0.039014 -0.016592 -0.041527 0.381359 5.005624 0.377678 6 C 0.355386 -0.041543 -0.016591 -0.042772 0.377678 5.069966 7 H 0.370653 -0.041098 0.004643 -0.000026 0.004643 -0.041098 8 Br 0.248071 -0.053769 -0.009668 -0.000873 -0.009668 -0.053769 9 H -0.037018 0.357688 -0.038666 -0.003722 -0.000549 -0.002982 10 H -0.034980 0.370135 -0.031206 0.004493 0.000056 0.005007 11 H 0.004825 -0.033302 0.371311 -0.031993 0.004665 0.000092 12 H -0.006926 -0.040808 0.375851 -0.037646 -0.003899 -0.000439 13 H -0.001192 -0.003702 -0.042598 0.374492 -0.042598 -0.003702 14 H 0.000185 0.004674 -0.032172 0.372325 -0.032172 0.004674 15 H 0.004825 0.000092 0.004665 -0.031993 0.371311 -0.033302 16 H -0.006927 -0.000439 -0.003899 -0.037646 0.375851 -0.040808 17 H -0.037018 -0.002982 -0.000549 -0.003722 -0.038666 0.357688 18 H -0.034980 0.005007 0.000056 0.004493 -0.031206 0.370135 7 8 9 10 11 12 1 C 0.370653 0.248071 -0.037018 -0.034980 0.004825 -0.006926 2 C -0.041098 -0.053769 0.357688 0.370135 -0.033302 -0.040808 3 C 0.004643 -0.009668 -0.038666 -0.031206 0.371311 0.375851 4 C -0.000026 -0.000873 -0.003722 0.004493 -0.031993 -0.037646 5 C 0.004643 -0.009668 -0.000549 0.000056 0.004665 -0.003899 6 C -0.041098 -0.053769 -0.002982 0.005007 0.000092 -0.000439 7 H 0.586635 -0.043846 -0.002934 -0.002844 -0.000134 0.000055 8 Br -0.043846 35.084716 0.005316 -0.001414 0.000068 0.011976 9 H -0.002934 0.005316 0.601595 -0.032806 -0.004399 0.005686 10 H -0.002844 -0.001414 -0.032806 0.577378 -0.002227 -0.003765 11 H -0.000134 0.000068 -0.004399 -0.002227 0.591621 -0.034342 12 H 0.000055 0.011976 0.005686 -0.003765 -0.034342 0.576319 13 H -0.000059 0.000063 0.004677 -0.000030 -0.004402 0.005474 14 H 0.000011 -0.000028 -0.000043 -0.000148 -0.002252 -0.003975 15 H -0.000134 0.000068 -0.000027 0.000010 -0.000149 -0.000028 16 H 0.000055 0.011976 0.000091 -0.000030 -0.000028 0.003379 17 H -0.002934 0.005316 0.003051 -0.000116 -0.000027 0.000091 18 H -0.002844 -0.001414 -0.000116 -0.000150 0.000010 -0.000030 13 14 15 16 17 18 1 C -0.001192 0.000185 0.004825 -0.006927 -0.037018 -0.034980 2 C -0.003702 0.004674 0.000092 -0.000439 -0.002982 0.005007 3 C -0.042598 -0.032172 0.004665 -0.003899 -0.000549 0.000056 4 C 0.374492 0.372325 -0.031993 -0.037646 -0.003722 0.004493 5 C -0.042598 -0.032172 0.371311 0.375851 -0.038666 -0.031206 6 C -0.003702 0.004674 -0.033302 -0.040808 0.357688 0.370135 7 H -0.000059 0.000011 -0.000134 0.000055 -0.002934 -0.002844 8 Br 0.000063 -0.000028 0.000068 0.011976 0.005316 -0.001414 9 H 0.004677 -0.000043 -0.000027 0.000091 0.003051 -0.000116 10 H -0.000030 -0.000148 0.000010 -0.000030 -0.000116 -0.000150 11 H -0.004402 -0.002252 -0.000149 -0.000028 -0.000027 0.000010 12 H 0.005474 -0.003975 -0.000028 0.003379 0.000091 -0.000030 13 H 0.610006 -0.035334 -0.004402 0.005474 0.004677 -0.000030 14 H -0.035334 0.588439 -0.002252 -0.003975 -0.000043 -0.000148 15 H -0.004402 -0.002252 0.591621 -0.034342 -0.004399 -0.002227 16 H 0.005474 -0.003975 -0.034342 0.576319 0.005686 -0.003765 17 H 0.004677 -0.000043 -0.004399 0.005686 0.601595 -0.032806 18 H -0.000030 -0.000148 -0.002227 -0.003765 -0.032806 0.577378 Mulliken atomic charges: 1 1 C -0.116835 2 C -0.263622 3 C -0.265295 4 C -0.261859 5 C -0.265295 6 C -0.263621 7 H 0.171255 8 Br -0.193119 9 H 0.145157 10 H 0.152638 11 H 0.140664 12 H 0.153026 13 H 0.133188 14 H 0.142233 15 H 0.140664 16 H 0.153026 17 H 0.145157 18 H 0.152638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054420 2 C 0.034174 3 C 0.028395 4 C 0.013562 5 C 0.028395 6 C 0.034174 7 H 0.000000 8 Br -0.193119 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.433294 2 C 0.032584 3 C 0.095553 4 C 0.121669 5 C 0.095553 6 C 0.032583 7 H -0.077984 8 Br -0.358052 9 H -0.043140 10 H -0.029049 11 H -0.046969 12 H -0.020397 13 H -0.047835 14 H -0.048259 15 H -0.046969 16 H -0.020396 17 H -0.043140 18 H -0.029049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355310 2 C -0.039605 3 C 0.028188 4 C 0.025575 5 C 0.028188 6 C -0.039605 7 H 0.000000 8 Br -0.358052 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.1391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3751 Y= 0.0000 Z= 1.1740 Tot= 2.6494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1287 YY= -55.9955 ZZ= -54.6704 XY= 0.0000 XZ= -0.1783 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8639 YY= 0.2694 ZZ= 1.5945 XY= 0.0000 XZ= -0.1783 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3331 YYY= 0.0000 ZZZ= -5.6620 XYY= 14.4240 XXY= 0.0000 XXZ= -4.4443 XZZ= 16.5885 YZZ= 0.0000 YYZ= -1.7623 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.5889 YYYY= -366.5726 ZZZZ= -240.6546 XXXY= 0.0000 XXXZ= -21.5859 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -12.7512 ZZZY= 0.0000 XXYY= -202.6327 XXZZ= -176.5837 YYZZ= -104.7805 XXYZ= 0.0000 YYXZ= -3.7631 ZZXY= 0.0000 N-N= 5.265899237976D+02 E-N=-7.731021600577D+03 KE= 2.788859207776D+03 Exact polarizability: 87.199 0.000 71.931 -4.327 0.000 70.928 Approx polarizability: 123.610 0.000 100.276 -15.990 0.000 111.398 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001454464 0.000000581 0.000941539 2 6 -0.000005526 0.000054306 -0.000195685 3 6 -0.000214594 0.000009501 -0.000015867 4 6 -0.000281766 -0.000000169 0.000118233 5 6 -0.000214830 -0.000009326 -0.000015918 6 6 -0.000005492 -0.000054649 -0.000195654 7 1 0.000234028 -0.000000028 -0.000013677 8 35 0.001005532 -0.000000013 -0.000460454 9 1 0.000164923 -0.000120490 -0.000101193 10 1 0.000052418 0.000124120 0.000098535 11 1 0.000092330 -0.000169739 0.000062208 12 1 0.000056122 0.000070844 -0.000130827 13 1 0.000131318 0.000000011 -0.000278898 14 1 0.000074284 0.000000047 0.000258979 15 1 0.000092306 0.000169686 0.000062205 16 1 0.000056155 -0.000070884 -0.000130830 17 1 0.000164919 0.000120447 -0.000101219 18 1 0.000052337 -0.000124246 0.000098522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454464 RMS 0.000304567 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899237976 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) = -2806.98930034 A.U. after 9 cycles Convg = 0.6107D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88364 -61.84562 -56.36583 -56.36218 -56.36217 Alpha occ. eigenvalues -- -10.24411 -10.19581 -10.19580 -10.18896 -10.18657 Alpha occ. eigenvalues -- -10.18655 -8.55619 -6.50928 -6.49742 -6.49731 Alpha occ. eigenvalues -- -2.62497 -2.62170 -2.62162 -2.61215 -2.61215 Alpha occ. eigenvalues -- -0.84895 -0.77374 -0.75176 -0.71316 -0.62070 Alpha occ. eigenvalues -- -0.61085 -0.54333 -0.49556 -0.45664 -0.44962 Alpha occ. eigenvalues -- -0.43325 -0.39908 -0.39292 -0.38808 -0.35280 Alpha occ. eigenvalues -- -0.34506 -0.32093 -0.31621 -0.31545 -0.26203 Alpha occ. eigenvalues -- -0.25967 Alpha virt. eigenvalues -- 0.00545 0.07294 0.10790 0.12976 0.13267 Alpha virt. eigenvalues -- 0.14804 0.15748 0.16017 0.16875 0.16970 Alpha virt. eigenvalues -- 0.17311 0.17992 0.21336 0.22054 0.24118 Alpha virt. eigenvalues -- 0.25212 0.25348 0.27778 0.32808 0.43800 Alpha virt. eigenvalues -- 0.44021 0.47294 0.47648 0.47706 0.52066 Alpha virt. eigenvalues -- 0.52586 0.52615 0.54276 0.55354 0.56158 Alpha virt. eigenvalues -- 0.56435 0.62409 0.64155 0.68005 0.69856 Alpha virt. eigenvalues -- 0.70674 0.71832 0.72740 0.73782 0.78524 Alpha virt. eigenvalues -- 0.81237 0.84986 0.85017 0.86880 0.89031 Alpha virt. eigenvalues -- 0.89273 0.90320 0.91447 0.92815 0.95554 Alpha virt. eigenvalues -- 0.96033 0.96538 0.99290 1.03107 1.05418 Alpha virt. eigenvalues -- 1.15255 1.19946 1.36125 1.39134 1.41079 Alpha virt. eigenvalues -- 1.43254 1.54701 1.55083 1.60232 1.68179 Alpha virt. eigenvalues -- 1.68925 1.71727 1.74384 1.87616 1.87770 Alpha virt. eigenvalues -- 1.90496 1.90733 1.93737 1.98294 2.00255 Alpha virt. eigenvalues -- 2.03289 2.10039 2.12800 2.13074 2.22802 Alpha virt. eigenvalues -- 2.26332 2.33432 2.34199 2.36032 2.36978 Alpha virt. eigenvalues -- 2.37898 2.39531 2.58394 2.59580 2.67180 Alpha virt. eigenvalues -- 2.68022 2.68678 2.77042 4.10572 4.24334 Alpha virt. eigenvalues -- 4.25197 4.53645 4.53954 4.54939 8.67866 Alpha virt. eigenvalues -- 73.69625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020325 0.354537 -0.038275 -0.013804 -0.038275 0.354537 2 C 0.354537 5.069652 0.378357 -0.042802 -0.016914 -0.041139 3 C -0.038275 0.378357 5.006077 0.381580 -0.041088 -0.016914 4 C -0.013804 -0.042802 0.381580 4.997799 0.381580 -0.042802 5 C -0.038275 -0.016914 -0.041088 0.381580 5.006077 0.378357 6 C 0.354537 -0.041139 -0.016914 -0.042802 0.378357 5.069651 7 H 0.372874 -0.041093 0.004675 -0.000007 0.004675 -0.041093 8 Br 0.256322 -0.053855 -0.009982 -0.001047 -0.009983 -0.053855 9 H -0.037523 0.353948 -0.040274 -0.004159 -0.000514 -0.002949 10 H -0.033675 0.372413 -0.030985 0.004495 0.000048 0.005011 11 H 0.004856 -0.033846 0.368233 -0.033440 0.004724 0.000089 12 H -0.006440 -0.039642 0.376862 -0.037406 -0.003713 -0.000504 13 H -0.001250 -0.003640 -0.043144 0.369729 -0.043144 -0.003640 14 H 0.000160 0.004726 -0.032429 0.369426 -0.032430 0.004726 15 H 0.004856 0.000089 0.004724 -0.033440 0.368233 -0.033846 16 H -0.006441 -0.000504 -0.003713 -0.037406 0.376862 -0.039642 17 H -0.037523 -0.002949 -0.000514 -0.004159 -0.040274 0.353948 18 H -0.033675 0.005011 0.000048 0.004495 -0.030985 0.372413 7 8 9 10 11 12 1 C 0.372874 0.256322 -0.037523 -0.033675 0.004856 -0.006440 2 C -0.041093 -0.053855 0.353948 0.372413 -0.033846 -0.039642 3 C 0.004675 -0.009982 -0.040274 -0.030985 0.368233 0.376862 4 C -0.000007 -0.001047 -0.004159 0.004495 -0.033440 -0.037406 5 C 0.004675 -0.009983 -0.000514 0.000048 0.004724 -0.003713 6 C -0.041093 -0.053855 -0.002949 0.005011 0.000089 -0.000504 7 H 0.575957 -0.042746 -0.002983 -0.002821 -0.000134 0.000066 8 Br -0.042746 35.046639 0.005395 -0.001276 0.000104 0.012831 9 H -0.002983 0.005395 0.619304 -0.032976 -0.004432 0.005756 10 H -0.002821 -0.001276 -0.032976 0.564589 -0.002258 -0.003730 11 H -0.000134 0.000104 -0.004432 -0.002258 0.608877 -0.034430 12 H 0.000066 0.012831 0.005756 -0.003730 -0.034430 0.564468 13 H -0.000062 0.000059 0.004906 -0.000036 -0.004547 0.005544 14 H 0.000011 -0.000029 -0.000048 -0.000148 -0.002263 -0.004035 15 H -0.000134 0.000104 -0.000027 0.000010 -0.000157 -0.000022 16 H 0.000066 0.012831 0.000088 -0.000032 -0.000022 0.003243 17 H -0.002983 0.005395 0.003209 -0.000128 -0.000027 0.000088 18 H -0.002821 -0.001276 -0.000128 -0.000143 0.000010 -0.000032 13 14 15 16 17 18 1 C -0.001250 0.000160 0.004856 -0.006441 -0.037523 -0.033675 2 C -0.003640 0.004726 0.000089 -0.000504 -0.002949 0.005011 3 C -0.043144 -0.032429 0.004724 -0.003713 -0.000514 0.000048 4 C 0.369729 0.369426 -0.033440 -0.037406 -0.004159 0.004495 5 C -0.043144 -0.032430 0.368233 0.376862 -0.040274 -0.030985 6 C -0.003640 0.004726 -0.033846 -0.039642 0.353948 0.372413 7 H -0.000062 0.000011 -0.000134 0.000066 -0.002983 -0.002821 8 Br 0.000059 -0.000029 0.000104 0.012831 0.005395 -0.001276 9 H 0.004906 -0.000048 -0.000027 0.000088 0.003209 -0.000128 10 H -0.000036 -0.000148 0.000010 -0.000032 -0.000128 -0.000143 11 H -0.004547 -0.002263 -0.000157 -0.000022 -0.000027 0.000010 12 H 0.005544 -0.004035 -0.000022 0.003243 0.000088 -0.000032 13 H 0.633214 -0.038148 -0.004547 0.005544 0.004906 -0.000036 14 H -0.038148 0.606413 -0.002263 -0.004035 -0.000048 -0.000148 15 H -0.004547 -0.002263 0.608877 -0.034430 -0.004432 -0.002258 16 H 0.005544 -0.004035 -0.034430 0.564468 0.005756 -0.003729 17 H 0.004906 -0.000048 -0.004432 0.005756 0.619304 -0.032976 18 H -0.000036 -0.000148 -0.002258 -0.003729 -0.032976 0.564589 Mulliken atomic charges: 1 1 C -0.121586 2 C -0.262346 3 C -0.263237 4 C -0.258632 5 C -0.263237 6 C -0.262346 7 H 0.178554 8 Br -0.165631 9 H 0.133405 10 H 0.161642 11 H 0.128662 12 H 0.161096 13 H 0.118291 14 H 0.130561 15 H 0.128662 16 H 0.161096 17 H 0.133405 18 H 0.161642 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056969 2 C 0.032700 3 C 0.026521 4 C -0.009780 5 C 0.026521 6 C 0.032700 7 H 0.000000 8 Br -0.165631 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412760 2 C 0.038654 3 C 0.095005 4 C 0.130032 5 C 0.095005 6 C 0.038653 7 H -0.069758 8 Br -0.325315 9 H -0.053985 10 H -0.022292 11 H -0.057260 12 H -0.013378 13 H -0.060672 14 H -0.060533 15 H -0.057260 16 H -0.013378 17 H -0.053985 18 H -0.022292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343003 2 C -0.037624 3 C 0.024367 4 C 0.008827 5 C 0.024367 6 C -0.037624 7 H 0.000000 8 Br -0.325315 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.8626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5369 Y= 0.0000 Z= 1.1324 Tot= 1.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9060 YY= -56.1017 ZZ= -54.7601 XY= 0.0000 XZ= -0.2125 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3168 YY= 0.4876 ZZ= 1.8292 XY= 0.0000 XZ= -0.2125 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.2714 YYY= 0.0000 ZZZ= -5.7785 XYY= 15.9334 XXY= 0.0000 XXZ= -4.3053 XZZ= 17.8876 YZZ= 0.0000 YYZ= -1.6972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.2524 YYYY= -367.4339 ZZZZ= -241.2150 XXXY= 0.0000 XXXZ= -23.6438 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -12.5814 ZZZY= 0.0000 XXYY= -205.3659 XXZZ= -178.4894 YYZZ= -104.9649 XXYZ= 0.0000 YYXZ= -3.7376 ZZXY= 0.0000 N-N= 5.265899237976D+02 E-N=-7.730848711497D+03 KE= 2.788858336715D+03 Exact polarizability: 87.313 0.000 71.978 -4.329 0.000 71.025 Approx polarizability: 123.875 0.000 100.280 -16.114 0.000 111.586 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356397 0.000000582 -0.000883663 2 6 0.000038411 -0.000067660 0.000190979 3 6 0.000211157 0.000005761 0.000022085 4 6 0.000296132 -0.000000168 -0.000133186 5 6 0.000210921 -0.000005585 0.000022034 6 6 0.000038442 0.000067316 0.000191009 7 1 -0.000171596 -0.000000028 -0.000011359 8 35 -0.000954074 -0.000000013 0.000400236 9 1 -0.000185017 0.000119249 0.000101581 10 1 -0.000039816 -0.000124008 -0.000085483 11 1 -0.000105402 0.000174095 -0.000053786 12 1 -0.000054977 -0.000067467 0.000124084 13 1 -0.000163438 0.000000010 0.000288267 14 1 -0.000091853 0.000000046 -0.000259149 15 1 -0.000105425 -0.000174147 -0.000053789 16 1 -0.000054944 0.000067426 0.000124081 17 1 -0.000185021 -0.000119292 0.000101555 18 1 -0.000039897 0.000123883 -0.000085497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356397 RMS 0.000288268 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899237721 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) = -2806.99072732 A.U. after 8 cycles Convg = 0.5394D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88569 -61.84768 -56.36786 -56.36426 -56.36425 Alpha occ. eigenvalues -- -10.24422 -10.19630 -10.19076 -10.18499 -10.18255 Alpha occ. eigenvalues -- -10.17936 -8.55825 -6.51124 -6.49954 -6.49944 Alpha occ. eigenvalues -- -2.62696 -2.62373 -2.62365 -2.61431 -2.61431 Alpha occ. eigenvalues -- -0.84679 -0.77162 -0.74853 -0.71275 -0.61739 Alpha occ. eigenvalues -- -0.60744 -0.54040 -0.49289 -0.45373 -0.44624 Alpha occ. eigenvalues -- -0.43000 -0.39566 -0.38999 -0.38462 -0.34957 Alpha occ. eigenvalues -- -0.34196 -0.31915 -0.31242 -0.31162 -0.26424 Alpha occ. eigenvalues -- -0.26176 Alpha virt. eigenvalues -- 0.00422 0.07658 0.11141 0.13408 0.13654 Alpha virt. eigenvalues -- 0.15014 0.16143 0.16322 0.17236 0.17542 Alpha virt. eigenvalues -- 0.17626 0.18413 0.21600 0.22397 0.24464 Alpha virt. eigenvalues -- 0.25487 0.25755 0.28196 0.32616 0.43691 Alpha virt. eigenvalues -- 0.43957 0.47341 0.47510 0.47568 0.52137 Alpha virt. eigenvalues -- 0.52520 0.52729 0.54339 0.55603 0.56542 Alpha virt. eigenvalues -- 0.56662 0.62721 0.64638 0.68282 0.69944 Alpha virt. eigenvalues -- 0.71016 0.72102 0.73049 0.74013 0.78702 Alpha virt. eigenvalues -- 0.81408 0.85268 0.85539 0.87126 0.89375 Alpha virt. eigenvalues -- 0.89724 0.90487 0.91982 0.93196 0.95773 Alpha virt. eigenvalues -- 0.96243 0.97058 0.99640 1.03463 1.05708 Alpha virt. eigenvalues -- 1.15600 1.20178 1.36449 1.39440 1.41339 Alpha virt. eigenvalues -- 1.43549 1.55037 1.55337 1.60113 1.68471 Alpha virt. eigenvalues -- 1.69257 1.72058 1.74670 1.87864 1.88108 Alpha virt. eigenvalues -- 1.90840 1.90957 1.94080 1.98596 2.00689 Alpha virt. eigenvalues -- 2.03632 2.10338 2.13132 2.13367 2.23007 Alpha virt. eigenvalues -- 2.26646 2.33791 2.34529 2.36418 2.37296 Alpha virt. eigenvalues -- 2.38199 2.39974 2.58740 2.59902 2.67495 Alpha virt. eigenvalues -- 2.68360 2.69009 2.77379 4.10884 4.24669 Alpha virt. eigenvalues -- 4.25547 4.53870 4.54416 4.55234 8.67637 Alpha virt. eigenvalues -- 73.69375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024278 0.354944 -0.038533 -0.013787 -0.038762 0.354909 2 C 0.354944 5.072627 0.377997 -0.042791 -0.016744 -0.041343 3 C -0.038533 0.377997 5.009223 0.381312 -0.041310 -0.016748 4 C -0.013787 -0.042791 0.381312 4.994025 0.381521 -0.042795 5 C -0.038762 -0.016744 -0.041310 0.381521 5.002549 0.378131 6 C 0.354909 -0.041343 -0.016748 -0.042795 0.378131 5.066985 7 H 0.371793 -0.041587 0.004663 -0.000016 0.004655 -0.040602 8 Br 0.252273 -0.053987 -0.010099 -0.000958 -0.009563 -0.053637 9 H -0.037028 0.355042 -0.039490 -0.003874 -0.000546 -0.002863 10 H -0.034440 0.369162 -0.031661 0.004523 0.000046 0.005032 11 H 0.004880 -0.034205 0.367403 -0.032913 0.004717 0.000084 12 H -0.006621 -0.040390 0.375758 -0.037143 -0.003687 -0.000496 13 H -0.001220 -0.003748 -0.043312 0.372183 -0.042427 -0.003601 14 H 0.000173 0.004713 -0.032684 0.370922 -0.031921 0.004689 15 H 0.004801 0.000097 0.004669 -0.032498 0.372021 -0.032951 16 H -0.006746 -0.000447 -0.003921 -0.037909 0.377026 -0.040052 17 H -0.037519 -0.003063 -0.000519 -0.003999 -0.039442 0.356707 18 H -0.034195 0.004982 0.000058 0.004465 -0.030543 0.373244 7 8 9 10 11 12 1 C 0.371793 0.252273 -0.037028 -0.034440 0.004880 -0.006621 2 C -0.041587 -0.053987 0.355042 0.369162 -0.034205 -0.040390 3 C 0.004663 -0.010099 -0.039490 -0.031661 0.367403 0.375758 4 C -0.000016 -0.000958 -0.003874 0.004523 -0.032913 -0.037143 5 C 0.004655 -0.009563 -0.000546 0.000046 0.004717 -0.003687 6 C -0.040602 -0.053637 -0.002863 0.005032 0.000084 -0.000496 7 H 0.581263 -0.043301 -0.002943 -0.002844 -0.000136 0.000064 8 Br -0.043301 35.065620 0.005400 -0.001177 0.000092 0.012682 9 H -0.002943 0.005400 0.613666 -0.033829 -0.004485 0.005783 10 H -0.002844 -0.001177 -0.033829 0.582723 -0.002251 -0.003794 11 H -0.000136 0.000092 -0.004485 -0.002251 0.613150 -0.035386 12 H 0.000064 0.012682 0.005783 -0.003794 -0.035386 0.572966 13 H -0.000061 0.000061 0.004792 -0.000032 -0.004519 0.005532 14 H 0.000011 -0.000029 -0.000046 -0.000151 -0.002262 -0.004034 15 H -0.000132 0.000079 -0.000027 0.000010 -0.000153 -0.000025 16 H 0.000057 0.012113 0.000090 -0.000031 -0.000025 0.003310 17 H -0.002978 0.005312 0.003130 -0.000123 -0.000027 0.000089 18 H -0.002819 -0.001501 -0.000121 -0.000146 0.000010 -0.000031 13 14 15 16 17 18 1 C -0.001220 0.000173 0.004801 -0.006746 -0.037519 -0.034195 2 C -0.003748 0.004713 0.000097 -0.000447 -0.003063 0.004982 3 C -0.043312 -0.032684 0.004669 -0.003921 -0.000519 0.000058 4 C 0.372183 0.370922 -0.032498 -0.037909 -0.003999 0.004465 5 C -0.042427 -0.031921 0.372021 0.377026 -0.039442 -0.030543 6 C -0.003601 0.004689 -0.032951 -0.040052 0.356707 0.373244 7 H -0.000061 0.000011 -0.000132 0.000057 -0.002978 -0.002819 8 Br 0.000061 -0.000029 0.000079 0.012113 0.005312 -0.001501 9 H 0.004792 -0.000046 -0.000027 0.000090 0.003130 -0.000121 10 H -0.000032 -0.000151 0.000010 -0.000031 -0.000123 -0.000146 11 H -0.004519 -0.002262 -0.000153 -0.000025 -0.000027 0.000010 12 H 0.005532 -0.004034 -0.000025 0.003310 0.000089 -0.000031 13 H 0.621500 -0.036730 -0.004427 0.005487 0.004787 -0.000034 14 H -0.036730 0.597353 -0.002253 -0.003978 -0.000045 -0.000145 15 H -0.004427 -0.002253 0.587524 -0.033405 -0.004348 -0.002233 16 H 0.005487 -0.003978 -0.033405 0.567748 0.005658 -0.003699 17 H 0.004787 -0.000045 -0.004348 0.005658 0.607103 -0.031964 18 H -0.000034 -0.000145 -0.002233 -0.003699 -0.031964 0.559440 Mulliken atomic charges: 1 1 C -0.119199 2 C -0.261259 3 C -0.262806 4 C -0.260266 5 C -0.265722 6 C -0.264693 7 H 0.174913 8 Br -0.179382 9 H 0.137348 10 H 0.148983 11 H 0.126025 12 H 0.155423 13 H 0.125770 14 H 0.136416 15 H 0.143251 16 H 0.158723 17 H 0.141239 18 H 0.165234 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055714 2 C 0.025072 3 C 0.018642 4 C 0.001920 5 C 0.036253 6 C 0.041780 7 H 0.000000 8 Br -0.179382 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.423019 2 C 0.039150 3 C 0.097752 4 C 0.125813 5 C 0.092844 6 C 0.032104 7 H -0.073859 8 Br -0.341677 9 H -0.051099 10 H -0.032734 11 H -0.060134 12 H -0.018267 13 H -0.054234 14 H -0.054372 15 H -0.044156 16 H -0.015500 17 H -0.045992 18 H -0.018658 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349159 2 C -0.044683 3 C 0.019351 4 C 0.017207 5 C 0.033189 6 C -0.032547 7 H 0.000000 8 Br -0.341677 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9561 Y= -0.3456 Z= 1.1532 Tot= 2.2969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5159 YY= -56.0505 ZZ= -54.7145 XY= 0.2726 XZ= -0.1957 YZ= -0.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0889 YY= 0.3765 ZZ= 1.7125 XY= 0.2726 XZ= -0.1957 YZ= -0.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.7999 YYY= -1.9585 ZZZ= -5.7201 XYY= 15.1804 XXY= -1.0697 XXZ= -4.3747 XZZ= 17.2371 YZZ= -0.4180 YYZ= -1.7301 XYZ= -0.0955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.8932 YYYY= -367.0242 ZZZZ= -240.9290 XXXY= 1.8482 XXXZ= -22.6170 YYYX= 2.0839 YYYZ= -0.3215 ZZZX= -12.6664 ZZZY= -0.2098 XXYY= -204.0042 XXZZ= -177.5310 YYZZ= -104.8738 XXYZ= 0.3017 YYXZ= -3.7523 ZZXY= 0.3370 N-N= 5.265899237721D+02 E-N=-7.730935311029D+03 KE= 2.788858793379D+03 Exact polarizability: 87.252 -0.024 71.957 -4.329 0.003 70.975 Approx polarizability: 123.735 -0.009 100.283 -16.053 -0.002 111.489 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029615 -0.000336803 0.000020769 2 6 -0.000011056 -0.000089801 0.000013130 3 6 -0.000005277 -0.000168293 0.000016576 4 6 -0.000003770 -0.000157033 -0.000007562 5 6 0.000019414 -0.000178238 -0.000011749 6 6 0.000021257 -0.000073738 -0.000011628 7 1 0.000025209 -0.000019741 -0.000013575 8 35 0.000001183 0.000398363 -0.000022590 9 1 -0.000098296 -0.000061034 -0.000010351 10 1 0.000191196 0.000172725 0.000010310 11 1 -0.000202327 0.000288374 0.000006063 12 1 0.000088653 -0.000070664 0.000003826 13 1 -0.000004806 0.000026827 0.000002088 14 1 -0.000000287 -0.000004495 0.000003282 15 1 0.000192066 0.000262684 0.000002121 16 1 -0.000098598 -0.000077818 -0.000010867 17 1 0.000093020 -0.000062840 0.000007208 18 1 -0.000177967 0.000151524 0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398363 RMS 0.000120342 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899238232 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) = -2806.99072732 A.U. after 8 cycles Convg = 0.5376D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88569 -61.84768 -56.36786 -56.36426 -56.36425 Alpha occ. eigenvalues -- -10.24422 -10.19630 -10.19076 -10.18499 -10.18255 Alpha occ. eigenvalues -- -10.17936 -8.55825 -6.51124 -6.49954 -6.49944 Alpha occ. eigenvalues -- -2.62696 -2.62373 -2.62365 -2.61431 -2.61431 Alpha occ. eigenvalues -- -0.84679 -0.77162 -0.74853 -0.71275 -0.61739 Alpha occ. eigenvalues -- -0.60744 -0.54040 -0.49289 -0.45373 -0.44624 Alpha occ. eigenvalues -- -0.43000 -0.39566 -0.38999 -0.38462 -0.34957 Alpha occ. eigenvalues -- -0.34196 -0.31915 -0.31242 -0.31162 -0.26424 Alpha occ. eigenvalues -- -0.26176 Alpha virt. eigenvalues -- 0.00422 0.07658 0.11141 0.13408 0.13654 Alpha virt. eigenvalues -- 0.15014 0.16143 0.16322 0.17236 0.17542 Alpha virt. eigenvalues -- 0.17626 0.18413 0.21600 0.22397 0.24464 Alpha virt. eigenvalues -- 0.25487 0.25755 0.28196 0.32616 0.43691 Alpha virt. eigenvalues -- 0.43957 0.47341 0.47510 0.47568 0.52137 Alpha virt. eigenvalues -- 0.52520 0.52729 0.54339 0.55603 0.56542 Alpha virt. eigenvalues -- 0.56662 0.62721 0.64638 0.68282 0.69944 Alpha virt. eigenvalues -- 0.71016 0.72102 0.73049 0.74013 0.78702 Alpha virt. eigenvalues -- 0.81408 0.85268 0.85539 0.87126 0.89375 Alpha virt. eigenvalues -- 0.89724 0.90487 0.91982 0.93196 0.95773 Alpha virt. eigenvalues -- 0.96243 0.97058 0.99640 1.03463 1.05708 Alpha virt. eigenvalues -- 1.15600 1.20178 1.36449 1.39440 1.41339 Alpha virt. eigenvalues -- 1.43549 1.55037 1.55337 1.60113 1.68470 Alpha virt. eigenvalues -- 1.69257 1.72058 1.74670 1.87864 1.88108 Alpha virt. eigenvalues -- 1.90840 1.90957 1.94080 1.98596 2.00689 Alpha virt. eigenvalues -- 2.03632 2.10338 2.13132 2.13367 2.23007 Alpha virt. eigenvalues -- 2.26646 2.33791 2.34529 2.36418 2.37296 Alpha virt. eigenvalues -- 2.38199 2.39974 2.58740 2.59902 2.67495 Alpha virt. eigenvalues -- 2.68360 2.69009 2.77379 4.10884 4.24669 Alpha virt. eigenvalues -- 4.25547 4.53870 4.54416 4.55234 8.67637 Alpha virt. eigenvalues -- 73.69375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024278 0.354909 -0.038762 -0.013787 -0.038533 0.354944 2 C 0.354909 5.066986 0.378131 -0.042795 -0.016748 -0.041343 3 C -0.038762 0.378131 5.002549 0.381521 -0.041310 -0.016744 4 C -0.013787 -0.042795 0.381521 4.994025 0.381312 -0.042791 5 C -0.038533 -0.016748 -0.041310 0.381312 5.009223 0.377997 6 C 0.354944 -0.041343 -0.016744 -0.042791 0.377997 5.072627 7 H 0.371793 -0.040602 0.004655 -0.000016 0.004663 -0.041587 8 Br 0.252273 -0.053637 -0.009563 -0.000958 -0.010099 -0.053987 9 H -0.037519 0.356707 -0.039442 -0.003999 -0.000519 -0.003063 10 H -0.034195 0.373244 -0.030543 0.004465 0.000058 0.004982 11 H 0.004801 -0.032951 0.372021 -0.032498 0.004669 0.000097 12 H -0.006746 -0.040052 0.377026 -0.037909 -0.003921 -0.000447 13 H -0.001220 -0.003601 -0.042427 0.372183 -0.043312 -0.003748 14 H 0.000173 0.004689 -0.031921 0.370922 -0.032684 0.004713 15 H 0.004880 0.000084 0.004717 -0.032913 0.367402 -0.034204 16 H -0.006621 -0.000496 -0.003687 -0.037143 0.375758 -0.040390 17 H -0.037028 -0.002863 -0.000546 -0.003874 -0.039490 0.355042 18 H -0.034440 0.005032 0.000046 0.004523 -0.031661 0.369162 7 8 9 10 11 12 1 C 0.371793 0.252273 -0.037519 -0.034195 0.004801 -0.006746 2 C -0.040602 -0.053637 0.356707 0.373244 -0.032951 -0.040052 3 C 0.004655 -0.009563 -0.039442 -0.030543 0.372021 0.377026 4 C -0.000016 -0.000958 -0.003999 0.004465 -0.032498 -0.037909 5 C 0.004663 -0.010099 -0.000519 0.000058 0.004669 -0.003921 6 C -0.041587 -0.053987 -0.003063 0.004982 0.000097 -0.000447 7 H 0.581263 -0.043301 -0.002978 -0.002819 -0.000132 0.000057 8 Br -0.043301 35.065620 0.005312 -0.001501 0.000079 0.012113 9 H -0.002978 0.005312 0.607103 -0.031964 -0.004348 0.005658 10 H -0.002819 -0.001501 -0.031964 0.559439 -0.002233 -0.003699 11 H -0.000132 0.000079 -0.004348 -0.002233 0.587524 -0.033405 12 H 0.000057 0.012113 0.005658 -0.003699 -0.033405 0.567748 13 H -0.000061 0.000061 0.004787 -0.000034 -0.004427 0.005487 14 H 0.000011 -0.000029 -0.000045 -0.000145 -0.002253 -0.003978 15 H -0.000136 0.000092 -0.000027 0.000010 -0.000153 -0.000025 16 H 0.000064 0.012682 0.000089 -0.000031 -0.000025 0.003310 17 H -0.002943 0.005400 0.003130 -0.000121 -0.000027 0.000090 18 H -0.002844 -0.001177 -0.000123 -0.000146 0.000010 -0.000031 13 14 15 16 17 18 1 C -0.001220 0.000173 0.004880 -0.006621 -0.037028 -0.034440 2 C -0.003601 0.004689 0.000084 -0.000496 -0.002863 0.005032 3 C -0.042427 -0.031921 0.004717 -0.003687 -0.000546 0.000046 4 C 0.372183 0.370922 -0.032913 -0.037143 -0.003874 0.004523 5 C -0.043312 -0.032684 0.367402 0.375758 -0.039490 -0.031661 6 C -0.003748 0.004713 -0.034204 -0.040390 0.355042 0.369162 7 H -0.000061 0.000011 -0.000136 0.000064 -0.002943 -0.002844 8 Br 0.000061 -0.000029 0.000092 0.012682 0.005400 -0.001177 9 H 0.004787 -0.000045 -0.000027 0.000089 0.003130 -0.000123 10 H -0.000034 -0.000145 0.000010 -0.000031 -0.000121 -0.000146 11 H -0.004427 -0.002253 -0.000153 -0.000025 -0.000027 0.000010 12 H 0.005487 -0.003978 -0.000025 0.003310 0.000090 -0.000031 13 H 0.621500 -0.036730 -0.004519 0.005532 0.004792 -0.000032 14 H -0.036730 0.597354 -0.002262 -0.004034 -0.000046 -0.000151 15 H -0.004519 -0.002262 0.613150 -0.035386 -0.004485 -0.002251 16 H 0.005532 -0.004034 -0.035386 0.572965 0.005783 -0.003794 17 H 0.004792 -0.000046 -0.004485 0.005783 0.613666 -0.033828 18 H -0.000032 -0.000151 -0.002251 -0.003794 -0.033828 0.582723 Mulliken atomic charges: 1 1 C -0.119199 2 C -0.264693 3 C -0.265722 4 C -0.260266 5 C -0.262806 6 C -0.261259 7 H 0.174913 8 Br -0.179382 9 H 0.141239 10 H 0.165234 11 H 0.143251 12 H 0.158723 13 H 0.125770 14 H 0.136416 15 H 0.126025 16 H 0.155423 17 H 0.137348 18 H 0.148983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055714 2 C 0.041780 3 C 0.036253 4 C 0.001920 5 C 0.018642 6 C 0.025072 7 H 0.000000 8 Br -0.179382 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.423019 2 C 0.032105 3 C 0.092844 4 C 0.125813 5 C 0.097752 6 C 0.039149 7 H -0.073859 8 Br -0.341677 9 H -0.045992 10 H -0.018658 11 H -0.044156 12 H -0.015500 13 H -0.054234 14 H -0.054372 15 H -0.060134 16 H -0.018267 17 H -0.051098 18 H -0.032734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349159 2 C -0.032546 3 C 0.033188 4 C 0.017207 5 C 0.019351 6 C -0.044683 7 H 0.000000 8 Br -0.341677 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9561 Y= 0.3456 Z= 1.1532 Tot= 2.2969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5159 YY= -56.0505 ZZ= -54.7145 XY= -0.2726 XZ= -0.1957 YZ= 0.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0889 YY= 0.3765 ZZ= 1.7125 XY= -0.2726 XZ= -0.1957 YZ= 0.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.7999 YYY= 1.9585 ZZZ= -5.7201 XYY= 15.1804 XXY= 1.0697 XXZ= -4.3747 XZZ= 17.2371 YZZ= 0.4180 YYZ= -1.7301 XYZ= 0.0955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.8932 YYYY= -367.0242 ZZZZ= -240.9290 XXXY= -1.8482 XXXZ= -22.6170 YYYX= -2.0839 YYYZ= 0.3216 ZZZX= -12.6664 ZZZY= 0.2099 XXYY= -204.0042 XXZZ= -177.5310 YYZZ= -104.8738 XXYZ= -0.3017 YYXZ= -3.7523 ZZXY= -0.3370 N-N= 5.265899238232D+02 E-N=-7.730935311091D+03 KE= 2.788858793370D+03 Exact polarizability: 87.252 0.024 71.957 -4.329 -0.003 70.975 Approx polarizability: 123.735 0.009 100.283 -16.053 0.002 111.489 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029615 0.000337966 0.000020769 2 6 0.000021223 0.000073395 -0.000011658 3 6 0.000019651 0.000178413 -0.000011697 4 6 -0.000003769 0.000156696 -0.000007562 5 6 -0.000005513 0.000168469 0.000016524 6 6 -0.000011024 0.000089457 0.000013160 7 1 0.000025209 0.000019684 -0.000013576 8 35 0.000001183 -0.000398389 -0.000022590 9 1 0.000093025 0.000062797 0.000007234 10 1 -0.000177885 -0.000151650 0.000002962 11 1 0.000192090 -0.000262736 0.000002124 12 1 -0.000098631 0.000077778 -0.000010864 13 1 -0.000004806 -0.000026806 0.000002088 14 1 -0.000000287 0.000004588 0.000003282 15 1 -0.000202350 -0.000288426 0.000006060 16 1 0.000088685 0.000070624 0.000003825 17 1 -0.000098300 0.000060992 -0.000010377 18 1 0.000191115 -0.000172851 0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398389 RMS 0.000120404 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899237976 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) = -2806.98986821 A.U. after 9 cycles Convg = 0.4728D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752021D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88609 -61.84806 -56.36827 -56.36464 -56.36462 Alpha occ. eigenvalues -- -10.24592 -10.19524 -10.19523 -10.18136 -10.18123 Alpha occ. eigenvalues -- -10.18107 -8.55863 -6.51167 -6.49988 -6.49978 Alpha occ. eigenvalues -- -2.62738 -2.62412 -2.62404 -2.61463 -2.61463 Alpha occ. eigenvalues -- -0.84753 -0.77141 -0.74912 -0.71320 -0.61763 Alpha occ. eigenvalues -- -0.60762 -0.54091 -0.49361 -0.45377 -0.44738 Alpha occ. eigenvalues -- -0.43009 -0.39559 -0.39068 -0.38492 -0.34954 Alpha occ. eigenvalues -- -0.34176 -0.31959 -0.31235 -0.31167 -0.26445 Alpha occ. eigenvalues -- -0.26201 Alpha virt. eigenvalues -- 0.00339 0.07480 0.11216 0.13331 0.13525 Alpha virt. eigenvalues -- 0.14823 0.16118 0.16259 0.17024 0.17508 Alpha virt. eigenvalues -- 0.17836 0.18526 0.21548 0.22315 0.24437 Alpha virt. eigenvalues -- 0.25436 0.25745 0.28229 0.32635 0.43660 Alpha virt. eigenvalues -- 0.43896 0.47354 0.47494 0.47547 0.52149 Alpha virt. eigenvalues -- 0.52518 0.52699 0.54314 0.55548 0.56613 Alpha virt. eigenvalues -- 0.56647 0.62682 0.64714 0.68167 0.69984 Alpha virt. eigenvalues -- 0.70969 0.72073 0.73064 0.73897 0.78557 Alpha virt. eigenvalues -- 0.81335 0.85363 0.85413 0.86998 0.89360 Alpha virt. eigenvalues -- 0.89591 0.90370 0.92142 0.93055 0.95706 Alpha virt. eigenvalues -- 0.96376 0.96968 0.99663 1.03456 1.05718 Alpha virt. eigenvalues -- 1.15554 1.20113 1.36414 1.39389 1.41293 Alpha virt. eigenvalues -- 1.43523 1.55013 1.55281 1.60128 1.68433 Alpha virt. eigenvalues -- 1.69211 1.72028 1.74616 1.87791 1.88081 Alpha virt. eigenvalues -- 1.90853 1.90897 1.94053 1.98557 2.00717 Alpha virt. eigenvalues -- 2.03604 2.10292 2.13096 2.13317 2.22921 Alpha virt. eigenvalues -- 2.26594 2.33757 2.34513 2.36425 2.37278 Alpha virt. eigenvalues -- 2.38093 2.40029 2.58718 2.59872 2.67448 Alpha virt. eigenvalues -- 2.68332 2.68983 2.77347 4.10845 4.24624 Alpha virt. eigenvalues -- 4.25538 4.53942 4.54255 4.55222 8.67610 Alpha virt. eigenvalues -- 73.69357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025511 0.354471 -0.038614 -0.013832 -0.038614 0.354471 2 C 0.354471 5.073946 0.377604 -0.043004 -0.016737 -0.041508 3 C -0.038614 0.377604 5.003923 0.381668 -0.041099 -0.016737 4 C -0.013832 -0.043004 0.381668 4.992768 0.381668 -0.043004 5 C -0.038614 -0.016737 -0.041099 0.381668 5.003923 0.377604 6 C 0.354471 -0.041508 -0.016737 -0.043004 0.377604 5.073945 7 H 0.369827 -0.041841 0.004688 -0.000013 0.004688 -0.041841 8 Br 0.254646 -0.053764 -0.009543 -0.000981 -0.009543 -0.053764 9 H -0.037784 0.353235 -0.039557 -0.003957 -0.000536 -0.003087 10 H -0.034476 0.370947 -0.030768 0.004504 0.000043 0.005040 11 H 0.004857 -0.033876 0.370013 -0.032646 0.004681 0.000102 12 H -0.006643 -0.040117 0.377984 -0.036992 -0.003748 -0.000470 13 H -0.001225 -0.003851 -0.043396 0.370661 -0.043396 -0.003851 14 H 0.000170 0.004673 -0.031717 0.373079 -0.031717 0.004673 15 H 0.004857 0.000102 0.004681 -0.032646 0.370013 -0.033876 16 H -0.006643 -0.000470 -0.003748 -0.036992 0.377984 -0.040117 17 H -0.037784 -0.003087 -0.000536 -0.003957 -0.039557 0.353235 18 H -0.034476 0.005040 0.000043 0.004504 -0.030768 0.370947 7 8 9 10 11 12 1 C 0.369827 0.254646 -0.037784 -0.034476 0.004857 -0.006643 2 C -0.041841 -0.053764 0.353235 0.370947 -0.033876 -0.040117 3 C 0.004688 -0.009543 -0.039557 -0.030768 0.370013 0.377984 4 C -0.000013 -0.000981 -0.003957 0.004504 -0.032646 -0.036992 5 C 0.004688 -0.009543 -0.000536 0.000043 0.004681 -0.003748 6 C -0.041841 -0.053764 -0.003087 0.005040 0.000102 -0.000470 7 H 0.594003 -0.043823 -0.002973 -0.002859 -0.000137 0.000062 8 Br -0.043823 35.055867 0.005420 -0.001268 0.000083 0.012098 9 H -0.002973 0.005420 0.621955 -0.033809 -0.004444 0.005729 10 H -0.002859 -0.001268 -0.033809 0.573544 -0.002249 -0.003740 11 H -0.000137 0.000083 -0.004444 -0.002249 0.598431 -0.033575 12 H 0.000062 0.012098 0.005729 -0.003740 -0.033575 0.561062 13 H -0.000062 0.000062 0.004923 -0.000035 -0.004467 0.005487 14 H 0.000011 -0.000028 -0.000048 -0.000146 -0.002251 -0.003950 15 H -0.000137 0.000083 -0.000028 0.000010 -0.000152 -0.000023 16 H 0.000062 0.012098 0.000091 -0.000030 -0.000023 0.003237 17 H -0.002973 0.005420 0.003237 -0.000128 -0.000028 0.000091 18 H -0.002859 -0.001268 -0.000128 -0.000147 0.000010 -0.000030 13 14 15 16 17 18 1 C -0.001225 0.000170 0.004857 -0.006643 -0.037784 -0.034476 2 C -0.003851 0.004673 0.000102 -0.000470 -0.003087 0.005040 3 C -0.043396 -0.031717 0.004681 -0.003748 -0.000536 0.000043 4 C 0.370661 0.373079 -0.032646 -0.036992 -0.003957 0.004504 5 C -0.043396 -0.031717 0.370013 0.377984 -0.039557 -0.030768 6 C -0.003851 0.004673 -0.033876 -0.040117 0.353235 0.370947 7 H -0.000062 0.000011 -0.000137 0.000062 -0.002973 -0.002859 8 Br 0.000062 -0.000028 0.000083 0.012098 0.005420 -0.001268 9 H 0.004923 -0.000048 -0.000028 0.000091 0.003237 -0.000128 10 H -0.000035 -0.000146 0.000010 -0.000030 -0.000128 -0.000147 11 H -0.004467 -0.002251 -0.000152 -0.000023 -0.000028 0.000010 12 H 0.005487 -0.003950 -0.000023 0.003237 0.000091 -0.000030 13 H 0.629206 -0.036455 -0.004467 0.005487 0.004923 -0.000035 14 H -0.036455 0.585193 -0.002251 -0.003950 -0.000048 -0.000146 15 H -0.004467 -0.002251 0.598430 -0.033575 -0.004444 -0.002249 16 H 0.005487 -0.003950 -0.033575 0.561062 0.005729 -0.003740 17 H 0.004923 -0.000048 -0.004444 0.005729 0.621955 -0.033809 18 H -0.000035 -0.000146 -0.002249 -0.003740 -0.033809 0.573545 Mulliken atomic charges: 1 1 C -0.118718 2 C -0.261762 3 C -0.264890 4 C -0.260829 5 C -0.264890 6 C -0.261762 7 H 0.166175 8 Br -0.171797 9 H 0.131762 10 H 0.155565 11 H 0.135672 12 H 0.163539 13 H 0.120490 14 H 0.144907 15 H 0.135672 16 H 0.163539 17 H 0.131762 18 H 0.155565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047456 2 C 0.025565 3 C 0.034321 4 C 0.004568 5 C 0.034321 6 C 0.025565 7 H 0.000000 8 Br -0.171797 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.420395 2 C 0.039326 3 C 0.093370 4 C 0.125273 5 C 0.093370 6 C 0.039326 7 H -0.081368 8 Br -0.332631 9 H -0.055216 10 H -0.027714 11 H -0.050651 12 H -0.012430 13 H -0.057886 14 H -0.047153 15 H -0.050651 16 H -0.012430 17 H -0.055216 18 H -0.027715 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339027 2 C -0.043604 3 C 0.030289 4 C 0.020234 5 C 0.030289 6 C -0.043604 7 H 0.000000 8 Br -0.332631 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.5184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9352 Y= 0.0000 Z= 0.8122 Tot= 2.0987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4193 YY= -56.0689 ZZ= -54.8166 XY= 0.0000 XZ= 0.0361 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9844 YY= 0.3660 ZZ= 1.6183 XY= 0.0000 XZ= 0.0361 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.8790 YYY= 0.0000 ZZZ= -7.0849 XYY= 15.1584 XXY= 0.0000 XXZ= -5.4708 XZZ= 17.1527 YZZ= 0.0000 YYZ= -2.2751 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.9656 YYYY= -367.1622 ZZZZ= -241.9385 XXXY= 0.0000 XXXZ= -20.8042 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -11.5881 ZZZY= 0.0000 XXYY= -203.8482 XXZZ= -177.0453 YYZZ= -105.1073 XXYZ= 0.0000 YYXZ= -3.2274 ZZXY= 0.0000 N-N= 5.265899237976D+02 E-N=-7.730907346820D+03 KE= 2.788858938022D+03 Exact polarizability: 87.253 0.000 71.955 -4.376 0.000 71.029 Approx polarizability: 123.778 0.000 100.266 -16.138 0.000 111.583 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603122 0.000000582 -0.000638850 2 6 0.000010464 -0.000025765 -0.000099403 3 6 0.000033279 -0.000011052 -0.000150868 4 6 0.000043920 -0.000000168 -0.000270096 5 6 0.000033043 0.000011228 -0.000150919 6 6 0.000010496 0.000025421 -0.000099372 7 1 0.000028166 -0.000000028 0.000235466 8 35 -0.000355534 -0.000000013 0.000526883 9 1 -0.000235374 -0.000007329 0.000169319 10 1 0.000097941 0.000042308 -0.000055745 11 1 0.000079440 -0.000034157 -0.000074890 12 1 -0.000160345 0.000052045 0.000104607 13 1 -0.000160771 0.000000010 0.000138151 14 1 0.000190567 0.000000047 0.000222472 15 1 0.000079416 0.000034106 -0.000074892 16 1 -0.000160312 -0.000052086 0.000104604 17 1 -0.000235379 0.000007287 0.000169291 18 1 0.000097861 -0.000042434 -0.000055758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638850 RMS 0.000183036 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. 142 basis functions, 295 primitive gaussians, 142 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 526.5899237976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 526.5899237976 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) = -2806.99158293 A.U. after 9 cycles Convg = 0.4749D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 142 NOA= 41 NOB= 41 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.19752034D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 76.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.88530 -61.84731 -56.36746 -56.36390 -56.36388 Alpha occ. eigenvalues -- -10.24252 -10.19182 -10.19181 -10.18393 -10.18312 Alpha occ. eigenvalues -- -10.18309 -8.55788 -6.51080 -6.49921 -6.49910 Alpha occ. eigenvalues -- -2.62654 -2.62333 -2.62325 -2.61399 -2.61399 Alpha occ. eigenvalues -- -0.84600 -0.77174 -0.74805 -0.71228 -0.61704 Alpha occ. eigenvalues -- -0.60734 -0.53990 -0.49212 -0.45294 -0.44597 Alpha occ. eigenvalues -- -0.42971 -0.39554 -0.38945 -0.38432 -0.34925 Alpha occ. eigenvalues -- -0.34239 -0.31888 -0.31249 -0.31174 -0.26403 Alpha occ. eigenvalues -- -0.26152 Alpha virt. eigenvalues -- 0.00506 0.07845 0.11105 0.13459 0.13807 Alpha virt. eigenvalues -- 0.15315 0.16156 0.16362 0.17381 0.17422 Alpha virt. eigenvalues -- 0.17693 0.18177 0.21649 0.22446 0.24489 Alpha virt. eigenvalues -- 0.25547 0.25763 0.28141 0.32599 0.43798 Alpha virt. eigenvalues -- 0.43943 0.47375 0.47480 0.47592 0.52132 Alpha virt. eigenvalues -- 0.52532 0.52763 0.54364 0.55641 0.56460 Alpha virt. eigenvalues -- 0.56690 0.62785 0.64553 0.68379 0.69912 Alpha virt. eigenvalues -- 0.71060 0.72136 0.73061 0.74092 0.78851 Alpha virt. eigenvalues -- 0.81476 0.85430 0.85449 0.87231 0.89533 Alpha virt. eigenvalues -- 0.89728 0.90573 0.91820 0.93385 0.95780 Alpha virt. eigenvalues -- 0.96372 0.96897 0.99629 1.03453 1.05704 Alpha virt. eigenvalues -- 1.15641 1.20242 1.36483 1.39493 1.41386 Alpha virt. eigenvalues -- 1.43575 1.55064 1.55391 1.60099 1.68514 Alpha virt. eigenvalues -- 1.69296 1.72089 1.74724 1.87945 1.88128 Alpha virt. eigenvalues -- 1.90865 1.90980 1.94109 1.98651 2.00641 Alpha virt. eigenvalues -- 2.03660 2.10384 2.13167 2.13418 2.23096 Alpha virt. eigenvalues -- 2.26699 2.33827 2.34559 2.36409 2.37350 Alpha virt. eigenvalues -- 2.38271 2.39900 2.58761 2.59939 2.67536 Alpha virt. eigenvalues -- 2.68384 2.69044 2.77405 4.10929 4.24707 Alpha virt. eigenvalues -- 4.25560 4.54021 4.54325 4.55274 8.67664 Alpha virt. eigenvalues -- 73.69393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022877 0.355558 -0.038677 -0.013750 -0.038677 0.355558 2 C 0.355558 5.065621 0.378353 -0.042577 -0.016749 -0.041191 3 C -0.038677 0.378353 5.007721 0.381372 -0.041529 -0.016749 4 C -0.013750 -0.042577 0.381372 4.995044 0.381372 -0.042577 5 C -0.038677 -0.016749 -0.041529 0.381372 5.007722 0.378353 6 C 0.355558 -0.041191 -0.016749 -0.042577 0.378353 5.065621 7 H 0.373562 -0.040355 0.004628 -0.000020 0.004628 -0.040355 8 Br 0.249889 -0.053856 -0.010117 -0.000935 -0.010117 -0.053856 9 H -0.036768 0.358364 -0.039368 -0.003915 -0.000530 -0.002846 10 H -0.034172 0.371652 -0.031426 0.004484 0.000062 0.004976 11 H 0.004824 -0.033268 0.369629 -0.032778 0.004707 0.000079 12 H -0.006724 -0.040315 0.374691 -0.038063 -0.003867 -0.000472 13 H -0.001215 -0.003499 -0.042350 0.373660 -0.042350 -0.003499 14 H 0.000176 0.004727 -0.032891 0.368581 -0.032891 0.004727 15 H 0.004824 0.000079 0.004707 -0.032778 0.369629 -0.033268 16 H -0.006724 -0.000472 -0.003867 -0.038063 0.374691 -0.040315 17 H -0.036768 -0.002846 -0.000530 -0.003915 -0.039368 0.358364 18 H -0.034172 0.004976 0.000062 0.004484 -0.031426 0.371652 7 8 9 10 11 12 1 C 0.373562 0.249889 -0.036768 -0.034172 0.004824 -0.006724 2 C -0.040355 -0.053856 0.358364 0.371652 -0.033268 -0.040315 3 C 0.004628 -0.010117 -0.039368 -0.031426 0.369629 0.374691 4 C -0.000020 -0.000935 -0.003915 0.004484 -0.032778 -0.038063 5 C 0.004628 -0.010117 -0.000530 0.000062 0.004707 -0.003867 6 C -0.040355 -0.053856 -0.002846 0.004976 0.000079 -0.000472 7 H 0.568823 -0.042778 -0.002945 -0.002805 -0.000131 0.000059 8 Br -0.042778 35.075383 0.005290 -0.001419 0.000089 0.012695 9 H -0.002945 0.005290 0.599025 -0.031985 -0.004388 0.005710 10 H -0.002805 -0.001419 -0.031985 0.568356 -0.002237 -0.003753 11 H -0.000131 0.000089 -0.004388 -0.002237 0.601938 -0.035212 12 H 0.000059 0.012695 0.005710 -0.003753 -0.035212 0.579801 13 H -0.000059 0.000060 0.004659 -0.000031 -0.004480 0.005531 14 H 0.000011 -0.000030 -0.000043 -0.000150 -0.002264 -0.004060 15 H -0.000131 0.000089 -0.000026 0.000010 -0.000153 -0.000027 16 H 0.000059 0.012695 0.000088 -0.000032 -0.000027 0.003384 17 H -0.002945 0.005290 0.003025 -0.000116 -0.000026 0.000088 18 H -0.002805 -0.001419 -0.000116 -0.000145 0.000010 -0.000032 13 14 15 16 17 18 1 C -0.001215 0.000176 0.004824 -0.006724 -0.036768 -0.034172 2 C -0.003499 0.004727 0.000079 -0.000472 -0.002846 0.004976 3 C -0.042350 -0.032891 0.004707 -0.003867 -0.000530 0.000062 4 C 0.373660 0.368581 -0.032778 -0.038063 -0.003915 0.004484 5 C -0.042350 -0.032891 0.369629 0.374691 -0.039368 -0.031426 6 C -0.003499 0.004727 -0.033268 -0.040315 0.358364 0.371652 7 H -0.000059 0.000011 -0.000131 0.000059 -0.002945 -0.002805 8 Br 0.000060 -0.000030 0.000089 0.012695 0.005290 -0.001419 9 H 0.004659 -0.000043 -0.000026 0.000088 0.003025 -0.000116 10 H -0.000031 -0.000150 0.000010 -0.000032 -0.000116 -0.000145 11 H -0.004480 -0.002264 -0.000153 -0.000027 -0.000026 0.000010 12 H 0.005531 -0.004060 -0.000027 0.003384 0.000088 -0.000032 13 H 0.613862 -0.036996 -0.004480 0.005531 0.004659 -0.000031 14 H -0.036996 0.609774 -0.002264 -0.004060 -0.000043 -0.000150 15 H -0.004480 -0.002264 0.601938 -0.035212 -0.004388 -0.002237 16 H 0.005531 -0.004060 -0.035212 0.579801 0.005710 -0.003753 17 H 0.004659 -0.000043 -0.004388 0.005710 0.599025 -0.031985 18 H -0.000031 -0.000150 -0.002237 -0.003753 -0.031985 0.568356 Mulliken atomic charges: 1 1 C -0.119624 2 C -0.264204 3 C -0.263660 4 C -0.259629 5 C -0.263660 6 C -0.264204 7 H 0.183557 8 Br -0.186953 9 H 0.146767 10 H 0.158731 11 H 0.133689 12 H 0.150563 13 H 0.131029 14 H 0.127847 15 H 0.133689 16 H 0.150563 17 H 0.146767 18 H 0.158731 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063933 2 C 0.041294 3 C 0.020592 4 C -0.000754 5 C 0.020592 6 C 0.041294 7 H 0.000000 8 Br -0.186953 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425674 2 C 0.031941 3 C 0.097152 4 C 0.126466 5 C 0.097152 6 C 0.031941 7 H -0.066455 8 Br -0.350674 9 H -0.041932 10 H -0.023613 11 H -0.053545 12 H -0.021367 13 H -0.050608 14 H -0.061675 15 H -0.053545 16 H -0.021367 17 H -0.041932 18 H -0.023613 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359219 2 C -0.033604 3 C 0.022239 4 C 0.014183 5 C 0.022239 6 C -0.033604 7 H 0.000000 8 Br -0.350674 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1196.4824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9768 Y= 0.0000 Z= 1.4940 Tot= 2.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6127 YY= -56.0272 ZZ= -54.6164 XY= 0.0000 XZ= -0.4272 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1940 YY= 0.3916 ZZ= 1.8023 XY= 0.0000 XZ= -0.4272 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.7225 YYY= 0.0000 ZZZ= -4.3589 XYY= 15.1970 XXY= 0.0000 XXZ= -3.2787 XZZ= 17.3255 YZZ= 0.0000 YYZ= -1.1849 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -857.8307 YYYY= -366.8304 ZZZZ= -239.9533 XXXY= 0.0000 XXXZ= -24.4323 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.7474 ZZZY= 0.0000 XXYY= -204.1407 XXZZ= -178.0331 YYZZ= -104.6408 XXYZ= 0.0000 YYXZ= -4.2712 ZZXY= 0.0000 N-N= 5.265899237976D+02 E-N=-7.730963193756D+03 KE= 2.788858624983D+03 Exact polarizability: 87.250 0.000 71.948 -4.279 0.000 70.925 Approx polarizability: 123.686 0.000 100.280 -15.965 0.000 111.404 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683121 0.000000582 0.000671567 2 6 0.000024117 0.000016814 0.000097265 3 6 -0.000043326 0.000030000 0.000157143 4 6 -0.000028101 -0.000000168 0.000265032 5 6 -0.000043562 -0.000029824 0.000157091 6 6 0.000024150 -0.000017158 0.000097294 7 1 0.000031360 -0.000000029 -0.000235912 8 35 0.000361854 -0.000000013 -0.000590462 9 1 0.000222756 0.000007015 -0.000155115 10 1 -0.000093763 -0.000043244 0.000069749 11 1 -0.000079077 0.000034237 0.000083004 12 1 0.000155388 -0.000047051 -0.000124322 13 1 0.000146682 0.000000011 -0.000128457 14 1 -0.000200583 0.000000046 -0.000237149 15 1 -0.000079101 -0.000034289 0.000083001 16 1 0.000155420 0.000047011 -0.000124323 17 1 0.000222752 -0.000007058 -0.000155141 18 1 -0.000093844 0.000043118 0.000069736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683121 RMS 0.000193687 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= 3.5005348116D-04 Isotropic polarizability= 76.73 Bohr**3. 1 2 3 1 0.872530D+02 2 -0.355139D-05 0.719536D+02 3 -0.432909D+01 0.000000D+00 0.709754D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7804327693D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 6.8435401974D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9229830882D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.299686D+02 K= 2 block: 1 2 1 0.277995D-04 2 -0.125640D+02 0.595411D-05 K= 3 block: 1 2 3 1 0.640631D+00 2 -0.960691D-04 0.162107D+01 3 -0.256089D+02 -0.230746D-05 0.276255D+02 Full mass-weighted force constant matrix: Low frequencies --- -22.4497 -9.8616 -0.0136 0.0096 0.0110 4.2632 Low frequencies --- 118.5969 180.0452 251.8461 Diagonal vibrational polarizability: 5.5166129 1.0896532 1.7693395 Diagonal vibrational hyperpolarizability: -98.7036136 -0.0000218 16.4948265 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 -- 118.5869 180.0074 251.8452 Red. masses -- 4.2022 2.7667 2.6046 Frc consts -- 0.0348 0.0528 0.0973 IR Inten -- 0.5244 0.5749 1.5634 Raman Activ -- 0.5850 0.6298 2.1052 Depolar (P) -- 0.6941 0.7500 0.2548 Depolar (U) -- 0.8194 0.8571 0.4062 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.11 0.00 -0.10 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.01 0.12 0.05 -0.08 -0.01 -0.10 -0.05 0.09 3 6 0.18 0.02 0.03 0.19 -0.07 -0.09 -0.09 0.03 0.08 4 6 0.24 0.00 -0.16 0.00 0.06 0.00 -0.02 0.00 -0.15 5 6 0.18 -0.02 0.03 -0.19 -0.07 0.09 -0.09 -0.03 0.08 6 6 0.01 0.01 0.12 -0.05 -0.08 0.01 -0.10 0.05 0.09 7 1 0.09 0.00 0.08 0.00 -0.14 0.00 0.04 0.00 -0.03 8 35 -0.11 0.00 -0.04 0.00 0.06 0.00 0.08 0.00 -0.03 9 1 -0.08 -0.09 0.05 -0.05 -0.08 -0.08 -0.10 -0.22 0.10 10 1 -0.02 0.01 0.24 0.07 -0.10 0.07 -0.20 0.02 0.18 11 1 0.14 0.00 -0.01 0.35 0.03 -0.26 -0.16 -0.01 0.18 12 1 0.28 0.10 0.13 0.29 -0.28 -0.02 -0.07 0.20 0.11 13 1 0.07 0.00 -0.33 0.00 0.25 0.00 -0.25 0.00 -0.39 14 1 0.44 0.00 -0.27 0.00 0.05 0.00 0.26 0.00 -0.31 15 1 0.14 0.00 -0.01 -0.35 0.03 0.26 -0.16 0.01 0.18 16 1 0.28 -0.10 0.13 -0.29 -0.28 0.02 -0.07 -0.20 0.11 17 1 -0.08 0.09 0.05 0.05 -0.08 0.08 -0.10 0.22 0.10 18 1 -0.02 -0.01 0.24 -0.07 -0.10 -0.07 -0.20 -0.02 0.18 4 5 6 A A A Frequencies -- 319.0109 362.6499 455.2281 Red. masses -- 1.9625 1.8187 3.2310 Frc consts -- 0.1177 0.1409 0.3945 IR Inten -- 0.0238 1.0279 0.0456 Raman Activ -- 0.3584 1.8179 0.9520 Depolar (P) -- 0.7500 0.3528 0.7500 Depolar (U) -- 0.8571 0.5216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.04 0.00 -0.05 0.00 0.14 0.00 2 6 0.17 0.00 -0.05 0.10 0.04 -0.05 0.02 0.15 0.15 3 6 -0.02 -0.03 0.05 -0.06 0.07 0.04 0.07 -0.13 0.13 4 6 0.00 -0.05 0.00 0.05 0.00 -0.08 0.00 -0.10 0.00 5 6 0.02 -0.03 -0.05 -0.06 -0.07 0.04 -0.07 -0.13 -0.13 6 6 -0.17 0.00 0.05 0.10 -0.04 -0.05 -0.02 0.15 -0.15 7 1 0.00 -0.13 0.00 0.00 0.00 -0.03 0.00 -0.07 0.00 8 35 0.00 0.03 0.00 -0.03 0.00 0.03 0.00 -0.01 0.00 9 1 0.31 0.27 0.04 0.22 0.18 0.04 0.10 0.20 0.21 10 1 0.34 -0.11 -0.31 0.20 -0.02 -0.20 0.01 0.18 -0.01 11 1 -0.06 -0.06 0.17 -0.20 -0.02 0.26 0.12 -0.12 -0.17 12 1 -0.13 0.05 -0.04 -0.18 0.31 -0.04 0.21 -0.31 0.23 13 1 0.00 -0.12 0.00 -0.10 0.00 -0.23 0.00 -0.17 0.00 14 1 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.12 0.00 15 1 0.06 -0.06 -0.17 -0.20 0.02 0.26 -0.12 -0.12 0.17 16 1 0.13 0.05 0.04 -0.18 -0.31 -0.04 -0.21 -0.31 -0.23 17 1 -0.31 0.27 -0.04 0.22 -0.18 0.04 -0.10 0.20 -0.21 18 1 -0.34 -0.11 0.31 0.20 0.02 -0.20 -0.01 0.18 0.01 7 8 9 A A A Frequencies -- 463.1689 503.4389 666.4951 Red. masses -- 3.0767 1.9553 2.3622 Frc consts -- 0.3889 0.2920 0.6183 IR Inten -- 6.2370 9.6235 11.8910 Raman Activ -- 3.6820 9.4977 5.2174 Depolar (P) -- 0.2891 0.1726 0.2352 Depolar (U) -- 0.4486 0.2944 0.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.03 -0.15 0.00 0.17 0.03 0.00 0.30 2 6 0.08 -0.11 0.00 0.00 0.09 0.03 0.03 -0.08 -0.02 3 6 -0.01 -0.15 0.02 -0.01 -0.03 0.02 -0.01 -0.02 -0.07 4 6 -0.20 0.00 -0.11 -0.05 0.00 -0.04 -0.01 0.00 -0.05 5 6 -0.01 0.15 0.02 -0.01 0.03 0.02 -0.01 0.02 -0.07 6 6 0.08 0.11 0.00 0.00 -0.09 0.03 0.03 0.08 -0.02 7 1 0.18 0.00 0.04 -0.08 0.00 0.13 -0.01 0.00 0.33 8 35 -0.03 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 -0.02 9 1 0.15 -0.12 0.05 0.08 0.45 0.08 -0.11 0.02 -0.13 10 1 -0.02 -0.03 -0.13 0.19 -0.03 -0.24 -0.04 -0.04 -0.02 11 1 0.21 0.00 -0.04 0.08 0.02 -0.14 -0.13 -0.08 0.30 12 1 0.01 -0.34 0.02 0.07 -0.19 0.07 -0.17 0.28 -0.18 13 1 -0.40 0.00 -0.32 -0.21 0.00 -0.20 0.23 0.00 0.19 14 1 0.10 0.00 -0.27 0.16 0.00 -0.15 -0.32 0.00 0.11 15 1 0.21 0.00 -0.04 0.08 -0.02 -0.14 -0.13 0.08 0.30 16 1 0.01 0.34 0.02 0.07 0.19 0.07 -0.17 -0.28 -0.18 17 1 0.15 0.12 0.05 0.08 -0.45 0.08 -0.11 -0.02 -0.13 18 1 -0.02 0.03 -0.13 0.19 0.03 -0.24 -0.04 0.04 -0.02 10 11 12 A A A Frequencies -- 791.9586 810.8478 869.6940 Red. masses -- 1.4804 3.7291 1.6907 Frc consts -- 0.5471 1.4446 0.7535 IR Inten -- 0.4615 2.9007 11.6541 Raman Activ -- 0.8990 15.3515 2.7352 Depolar (P) -- 0.7500 0.2198 0.3305 Depolar (U) -- 0.8571 0.3604 0.4968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.20 0.00 0.06 -0.10 0.00 0.04 2 6 -0.09 -0.03 0.01 0.04 0.16 0.10 0.07 -0.03 -0.06 3 6 -0.08 0.04 0.00 -0.03 0.18 -0.10 0.04 0.08 0.01 4 6 0.00 0.06 0.00 -0.19 0.00 -0.08 -0.08 0.00 0.09 5 6 0.08 0.04 0.00 -0.03 -0.18 -0.10 0.04 -0.08 0.01 6 6 0.09 -0.03 -0.01 0.04 -0.16 0.10 0.07 0.03 -0.06 7 1 0.00 0.00 0.00 0.26 0.00 0.04 -0.21 0.00 0.10 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 0.27 0.16 -0.03 -0.02 0.05 -0.13 -0.18 -0.21 10 1 0.13 -0.16 -0.28 -0.05 0.22 0.27 0.06 -0.05 0.29 11 1 0.13 0.17 -0.30 0.08 0.25 -0.27 0.14 0.16 0.09 12 1 0.13 -0.26 0.15 0.05 0.00 -0.05 -0.12 -0.07 -0.13 13 1 0.00 -0.07 0.00 -0.07 0.00 0.03 -0.39 0.00 -0.23 14 1 0.00 -0.03 0.00 -0.34 0.00 0.00 0.33 0.00 -0.13 15 1 -0.13 0.17 0.30 0.08 -0.25 -0.27 0.14 -0.16 0.09 16 1 -0.13 -0.26 -0.15 0.05 0.00 -0.05 -0.12 0.07 -0.13 17 1 -0.12 0.27 -0.16 -0.03 0.02 0.05 -0.13 0.18 -0.21 18 1 -0.13 -0.16 0.28 -0.05 -0.22 0.27 0.06 0.05 0.29 13 14 15 A A A Frequencies -- 872.5682 875.6026 942.5821 Red. masses -- 2.5006 1.9551 1.3736 Frc consts -- 1.1218 0.8831 0.7190 IR Inten -- 1.5819 2.3828 1.4975 Raman Activ -- 0.2451 0.6748 0.8459 Depolar (P) -- 0.7500 0.3726 0.7500 Depolar (U) -- 0.8571 0.5429 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.13 0.00 0.07 0.00 0.02 0.00 2 6 0.05 0.08 0.13 -0.02 0.11 -0.04 0.09 0.00 -0.04 3 6 -0.04 0.08 -0.14 -0.04 -0.07 -0.01 -0.06 0.04 0.03 4 6 0.00 -0.13 0.00 0.11 0.00 0.11 0.00 -0.01 0.00 5 6 0.04 0.08 0.14 -0.04 0.07 -0.01 0.06 0.04 -0.03 6 6 -0.05 0.08 -0.13 -0.02 -0.11 -0.04 -0.09 0.00 0.04 7 1 0.00 -0.49 0.00 0.07 0.00 0.10 0.00 0.10 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.05 0.07 -0.17 -0.04 -0.15 0.04 -0.33 -0.05 10 1 0.14 0.00 0.28 -0.23 0.25 0.04 -0.06 0.09 0.23 11 1 -0.15 0.00 -0.23 -0.20 -0.18 -0.09 0.17 0.19 -0.19 12 1 -0.02 0.07 -0.12 -0.17 -0.11 -0.12 -0.06 -0.35 -0.01 13 1 0.00 -0.06 0.00 -0.18 0.00 -0.18 0.00 -0.40 0.00 14 1 0.00 -0.47 0.00 0.47 0.00 -0.08 0.00 0.03 0.00 15 1 0.15 0.00 0.23 -0.20 0.18 -0.09 -0.17 0.19 0.19 16 1 0.02 0.07 0.12 -0.17 0.11 -0.12 0.06 -0.35 0.01 17 1 0.02 0.05 -0.07 -0.17 0.04 -0.15 -0.04 -0.33 0.05 18 1 -0.14 0.00 -0.28 -0.23 -0.25 0.04 0.06 0.09 -0.23 16 17 18 A A A Frequencies -- 1030.2499 1045.0717 1049.7105 Red. masses -- 2.4114 1.8400 1.5697 Frc consts -- 1.5080 1.1840 1.0191 IR Inten -- 10.0956 0.7298 0.2439 Raman Activ -- 3.1030 8.4025 5.6926 Depolar (P) -- 0.6513 0.7239 0.7500 Depolar (U) -- 0.7889 0.8398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.09 0.03 0.00 -0.02 0.00 0.11 0.00 2 6 -0.09 -0.09 -0.09 -0.05 0.07 -0.06 0.01 -0.06 0.00 3 6 -0.04 0.14 0.04 0.10 -0.02 0.09 0.05 0.07 0.00 4 6 0.07 0.00 0.06 -0.10 0.00 -0.04 0.00 -0.13 0.00 5 6 -0.04 -0.14 0.04 0.10 0.02 0.09 -0.05 0.07 0.00 6 6 -0.09 0.09 -0.09 -0.05 -0.07 -0.06 -0.01 -0.06 0.00 7 1 -0.12 0.00 0.23 0.02 0.00 -0.02 0.00 0.47 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.05 0.05 -0.18 0.11 -0.17 0.20 -0.07 0.16 10 1 -0.10 -0.06 -0.35 -0.24 0.22 -0.18 0.09 -0.12 -0.03 11 1 0.17 0.28 -0.19 0.22 0.08 0.38 0.10 0.10 0.05 12 1 0.19 -0.09 0.21 0.07 0.17 0.07 0.23 0.17 0.16 13 1 -0.02 0.00 -0.03 0.00 0.00 0.06 0.00 -0.04 0.00 14 1 0.17 0.00 0.01 -0.18 0.00 0.00 0.00 -0.53 0.00 15 1 0.17 -0.28 -0.19 0.22 -0.08 0.38 -0.10 0.10 -0.05 16 1 0.19 0.09 0.21 0.07 -0.17 0.07 -0.23 0.17 -0.16 17 1 0.10 -0.05 0.05 -0.18 -0.11 -0.17 -0.20 -0.07 -0.16 18 1 -0.10 0.06 -0.35 -0.24 -0.22 -0.18 -0.09 -0.12 0.03 19 20 21 A A A Frequencies -- 1096.1834 1113.9128 1150.2118 Red. masses -- 1.6508 1.4516 1.0380 Frc consts -- 1.1687 1.0612 0.8091 IR Inten -- 0.3236 1.7631 0.0472 Raman Activ -- 0.6740 1.2431 0.0191 Depolar (P) -- 0.7500 0.7288 0.7500 Depolar (U) -- 0.8571 0.8431 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.03 0.00 -0.02 0.00 -0.01 0.00 2 6 0.06 -0.03 0.05 -0.06 -0.05 0.05 -0.01 0.00 -0.01 3 6 -0.08 -0.06 -0.06 0.04 0.02 -0.06 0.02 0.02 0.01 4 6 0.00 0.11 0.00 -0.02 0.00 0.09 0.00 -0.03 0.00 5 6 0.08 -0.06 0.06 0.04 -0.02 -0.06 -0.02 0.02 -0.01 6 6 -0.06 -0.03 -0.05 -0.06 0.05 0.05 0.01 0.00 0.01 7 1 0.00 0.12 0.00 0.56 0.00 -0.31 0.00 0.42 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 -0.25 0.28 -0.14 0.29 -0.04 -0.02 0.03 -0.02 10 1 -0.04 0.05 -0.02 0.10 -0.15 -0.13 0.28 -0.23 0.23 11 1 -0.18 -0.14 -0.16 0.02 0.02 0.14 -0.24 -0.18 -0.22 12 1 0.02 0.01 0.03 -0.10 0.08 -0.17 -0.02 -0.01 -0.02 13 1 0.00 0.53 0.00 -0.20 0.00 -0.10 0.00 -0.06 0.00 14 1 0.00 0.04 0.00 0.22 0.00 -0.04 0.00 0.41 0.00 15 1 0.18 -0.14 0.16 0.02 -0.02 0.14 0.24 -0.18 0.22 16 1 -0.02 0.01 -0.03 -0.10 -0.08 -0.17 0.02 -0.01 0.02 17 1 -0.32 -0.25 -0.28 -0.14 -0.29 -0.04 0.02 0.03 0.02 18 1 0.04 0.05 0.02 0.10 0.15 -0.13 -0.28 -0.23 -0.23 22 23 24 A A A Frequencies -- 1171.6948 1220.8449 1292.2362 Red. masses -- 1.6339 1.4272 1.2907 Frc consts -- 1.3216 1.2533 1.2698 IR Inten -- 1.2376 19.7491 39.7736 Raman Activ -- 4.5344 10.2056 2.7651 Depolar (P) -- 0.7500 0.7097 0.2681 Depolar (U) -- 0.8571 0.8302 0.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.07 0.00 0.05 0.08 0.00 -0.06 2 6 0.01 -0.06 0.10 0.05 0.00 -0.05 -0.01 -0.01 0.03 3 6 -0.01 -0.03 -0.06 -0.06 0.01 0.05 -0.02 0.00 0.05 4 6 0.00 0.06 0.00 0.06 0.00 -0.06 0.05 0.00 -0.07 5 6 0.01 -0.03 0.06 -0.06 -0.01 0.05 -0.02 0.00 0.05 6 6 -0.01 -0.06 -0.10 0.05 0.00 -0.05 -0.01 0.01 0.03 7 1 0.00 0.14 0.00 0.72 0.00 -0.38 -0.33 0.00 0.17 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 0.22 -0.01 -0.14 -0.04 -0.19 -0.27 0.26 -0.20 10 1 0.17 -0.18 0.07 -0.03 0.04 0.06 0.16 -0.14 0.11 11 1 0.18 0.12 0.23 0.09 0.11 -0.06 0.10 0.09 0.01 12 1 -0.30 -0.17 -0.31 0.00 -0.17 0.09 -0.24 -0.25 -0.15 13 1 0.00 -0.21 0.00 0.17 0.00 0.06 0.17 0.00 0.05 14 1 0.00 -0.02 0.00 -0.11 0.00 0.03 -0.11 0.00 0.02 15 1 -0.18 0.12 -0.23 0.09 -0.11 -0.06 0.10 -0.09 0.01 16 1 0.30 -0.17 0.31 0.00 0.17 0.09 -0.24 0.25 -0.15 17 1 0.10 0.22 0.01 -0.14 0.04 -0.19 -0.27 -0.26 -0.20 18 1 -0.17 -0.18 -0.07 -0.03 -0.04 0.06 0.16 0.14 0.11 25 26 27 A A A Frequencies -- 1304.2174 1312.3569 1351.6717 Red. masses -- 1.2220 1.2108 1.5476 Frc consts -- 1.2247 1.2286 1.6659 IR Inten -- 2.4176 2.5072 0.4971 Raman Activ -- 14.7800 24.7473 3.1277 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.00 0.16 0.00 2 6 0.02 0.03 -0.01 0.02 0.00 0.05 0.04 -0.07 -0.02 3 6 -0.05 -0.04 0.05 -0.03 0.00 -0.04 -0.05 0.02 0.00 4 6 0.00 0.04 0.00 0.07 0.00 0.00 0.00 -0.06 0.00 5 6 0.05 -0.04 -0.05 -0.03 0.00 -0.04 0.05 0.02 0.00 6 6 -0.02 0.03 0.01 0.02 0.00 0.05 -0.04 -0.07 0.02 7 1 0.00 0.23 0.00 -0.06 0.00 -0.01 0.00 -0.61 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.21 0.11 -0.21 0.15 -0.08 0.17 -0.18 0.13 -0.21 10 1 0.14 -0.08 0.22 -0.23 0.20 -0.16 0.09 -0.11 0.05 11 1 0.06 0.04 0.05 0.30 0.24 0.23 -0.04 0.02 -0.10 12 1 0.02 -0.09 0.11 -0.20 -0.14 -0.20 0.22 0.07 0.22 13 1 0.00 0.53 0.00 0.09 0.00 0.01 0.00 0.16 0.00 14 1 0.00 -0.50 0.00 0.07 0.00 0.00 0.00 0.31 0.00 15 1 -0.06 0.04 -0.05 0.30 -0.24 0.23 0.04 0.02 0.10 16 1 -0.02 -0.09 -0.11 -0.20 0.14 -0.20 -0.22 0.07 -0.22 17 1 0.21 0.11 0.21 0.15 0.08 0.17 0.18 0.13 0.21 18 1 -0.14 -0.08 -0.22 -0.23 -0.20 -0.16 -0.09 -0.11 -0.05 28 29 30 A A A Frequencies -- 1370.3292 1397.9561 1402.9393 Red. masses -- 1.3550 1.4251 1.5373 Frc consts -- 1.4991 1.6408 1.7828 IR Inten -- 0.2395 0.0824 4.9366 Raman Activ -- 0.2936 2.1583 5.8860 Depolar (P) -- 0.7500 0.7500 0.7078 Depolar (U) -- 0.8571 0.8571 0.8289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.05 2 6 0.06 -0.07 0.04 0.02 0.02 0.00 -0.08 0.03 -0.06 3 6 0.03 0.04 0.04 -0.03 -0.07 -0.05 0.08 0.03 0.06 4 6 0.00 0.07 0.00 0.00 0.13 0.00 -0.02 0.00 -0.05 5 6 -0.03 0.04 -0.04 0.03 -0.07 0.05 0.08 -0.03 0.06 6 6 -0.06 -0.07 -0.04 -0.02 0.02 0.00 -0.08 -0.03 -0.06 7 1 0.00 0.15 0.00 0.00 0.10 0.00 0.20 0.00 -0.06 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.19 0.16 -0.18 -0.07 -0.03 -0.07 0.28 -0.16 0.26 10 1 -0.21 0.15 -0.21 0.10 -0.04 0.07 0.09 -0.11 0.08 11 1 -0.28 -0.20 -0.26 0.02 -0.03 0.06 -0.09 -0.10 -0.07 12 1 -0.04 -0.06 -0.03 0.28 0.28 0.24 -0.32 -0.19 -0.29 13 1 0.00 -0.20 0.00 0.00 -0.66 0.00 0.11 0.00 0.07 14 1 0.00 -0.32 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.03 15 1 0.28 -0.20 0.26 -0.02 -0.03 -0.06 -0.09 0.10 -0.07 16 1 0.04 -0.06 0.03 -0.28 0.28 -0.24 -0.32 0.19 -0.29 17 1 0.19 0.16 0.18 0.07 -0.03 0.07 0.28 0.16 0.26 18 1 0.21 0.15 0.21 -0.10 -0.04 -0.07 0.09 0.11 0.08 31 32 33 A A A Frequencies -- 1407.3938 1409.3845 1498.2239 Red. masses -- 1.4182 1.4356 1.0888 Frc consts -- 1.6551 1.6801 1.4400 IR Inten -- 0.6994 1.6225 3.4825 Raman Activ -- 0.8809 0.5169 23.2065 Depolar (P) -- 0.7500 0.4616 0.7500 Depolar (U) -- 0.8571 0.6316 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 -0.05 0.00 -0.02 0.00 0.01 0.00 2 6 0.05 -0.01 0.06 0.06 -0.06 0.05 0.00 0.04 0.05 3 6 -0.05 0.00 -0.05 0.05 0.06 0.04 0.00 0.00 0.01 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 5 6 0.05 0.00 0.05 0.05 -0.06 0.04 0.00 0.00 -0.01 6 6 -0.05 -0.01 -0.06 0.06 0.06 0.05 0.00 0.04 -0.05 7 1 0.00 0.53 0.00 -0.05 0.00 -0.02 0.00 0.02 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 0.16 -0.10 -0.10 0.07 -0.10 -0.22 -0.41 -0.13 10 1 -0.20 0.19 -0.10 -0.30 0.22 -0.31 0.24 -0.12 -0.41 11 1 0.15 0.15 0.06 -0.26 -0.17 -0.28 0.06 0.04 -0.08 12 1 0.10 0.10 0.08 -0.13 -0.08 -0.13 -0.06 0.07 -0.04 13 1 0.00 0.16 0.00 -0.04 0.00 -0.02 0.00 0.06 0.00 14 1 0.00 0.48 0.00 -0.09 0.00 0.01 0.00 0.02 0.00 15 1 -0.15 0.15 -0.06 -0.26 0.17 -0.28 -0.06 0.04 0.08 16 1 -0.10 0.10 -0.08 -0.13 0.08 -0.13 0.06 0.07 0.04 17 1 0.14 0.16 0.10 -0.10 -0.07 -0.10 0.22 -0.41 0.13 18 1 0.20 0.19 0.10 -0.30 -0.22 -0.31 -0.24 -0.12 0.41 34 35 36 A A A Frequencies -- 1505.6855 1515.4847 1518.8212 Red. masses -- 1.0895 1.0925 1.0800 Frc consts -- 1.4552 1.4784 1.4678 IR Inten -- 3.7844 5.7004 9.2643 Raman Activ -- 12.7069 8.0641 12.2859 Depolar (P) -- 0.6782 0.7500 0.6926 Depolar (U) -- 0.8082 0.8571 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.02 3 6 0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.03 0.02 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.03 0.02 6 6 0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.02 7 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.17 0.40 0.09 0.04 0.09 0.02 -0.08 -0.13 -0.05 10 1 -0.24 0.12 0.35 -0.05 0.01 0.09 0.08 -0.04 -0.13 11 1 -0.03 -0.02 0.01 0.24 0.12 -0.40 0.16 0.09 -0.27 12 1 0.03 -0.02 0.03 -0.22 0.42 -0.12 -0.13 0.30 -0.06 13 1 0.22 0.00 0.24 0.00 0.01 0.00 0.32 0.00 0.36 14 1 0.28 0.00 -0.16 0.00 -0.03 0.00 0.42 0.00 -0.24 15 1 -0.03 0.02 0.01 -0.24 0.12 0.40 0.16 -0.09 -0.27 16 1 0.03 0.02 0.03 0.22 0.42 0.12 -0.13 -0.30 -0.06 17 1 0.17 -0.40 0.09 -0.04 0.09 -0.02 -0.08 0.13 -0.05 18 1 -0.24 -0.12 0.35 0.05 0.01 -0.09 0.08 0.04 -0.13 37 38 39 A A A Frequencies -- 1532.5978 3008.5445 3015.1240 Red. masses -- 1.0974 1.0708 1.0699 Frc consts -- 1.5187 5.7106 5.7308 IR Inten -- 3.4489 4.1231 24.2720 Raman Activ -- 2.4829 15.8457 92.6665 Depolar (P) -- 0.2273 0.7500 0.2576 Depolar (U) -- 0.3703 0.8571 0.4097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.02 0.03 -0.01 -0.04 -0.03 0.01 0.04 3 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.01 5 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.02 -0.03 -0.01 0.04 -0.03 -0.01 0.04 7 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.03 0.00 0.05 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.14 0.04 -0.44 0.03 0.52 0.40 -0.02 -0.47 10 1 -0.08 0.03 0.15 0.10 0.12 0.00 -0.09 -0.12 0.00 11 1 0.20 0.10 -0.29 0.02 -0.03 0.00 0.00 0.01 0.00 12 1 -0.16 0.34 -0.09 0.04 0.00 -0.05 -0.01 0.00 0.01 13 1 -0.27 0.00 -0.29 0.00 0.00 0.00 -0.28 0.00 0.29 14 1 -0.32 0.00 0.21 0.00 0.00 0.00 -0.06 0.00 -0.13 15 1 0.20 -0.10 -0.29 -0.02 -0.03 0.00 0.00 -0.01 0.00 16 1 -0.16 -0.34 -0.09 -0.04 0.00 0.05 -0.01 0.00 0.01 17 1 0.08 -0.14 0.04 0.44 0.03 -0.52 0.40 0.02 -0.47 18 1 -0.08 -0.03 0.15 -0.10 0.12 0.00 -0.09 0.12 0.00 40 41 42 A A A Frequencies -- 3019.8209 3049.7699 3050.5110 Red. masses -- 1.0690 1.0637 1.0598 Frc consts -- 5.7436 5.8294 5.8108 IR Inten -- 48.8595 5.4275 33.0043 Raman Activ -- 195.7498 100.7466 46.7449 Depolar (P) -- 0.1990 0.1548 0.7500 Depolar (U) -- 0.3319 0.2681 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.03 -0.03 0.00 -0.03 0.03 4 6 0.06 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.00 -0.03 -0.03 6 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.18 0.01 0.22 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.05 0.00 0.04 0.06 0.00 -0.04 -0.06 0.00 11 1 0.05 -0.07 0.01 0.27 -0.37 0.01 -0.29 0.39 -0.01 12 1 0.07 0.01 -0.09 -0.31 -0.02 0.36 0.33 0.02 -0.39 13 1 -0.59 0.00 0.60 0.06 0.00 -0.05 0.00 0.00 0.00 14 1 -0.12 0.00 -0.26 -0.15 0.00 -0.29 0.00 -0.01 0.00 15 1 0.05 0.07 0.01 0.27 0.37 0.01 0.29 0.39 0.01 16 1 0.07 -0.01 -0.09 -0.31 0.02 0.36 -0.33 0.02 0.39 17 1 -0.18 -0.01 0.22 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.05 0.00 0.04 -0.06 0.00 0.04 -0.06 0.00 43 44 45 A A A Frequencies -- 3075.8759 3088.4103 3092.9869 Red. masses -- 1.0920 1.1040 1.1023 Frc consts -- 6.0869 6.2045 6.2131 IR Inten -- 56.1674 32.5948 41.5696 Raman Activ -- 139.4498 44.1549 103.1235 Depolar (P) -- 0.1965 0.7500 0.5066 Depolar (U) -- 0.3284 0.8571 0.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 -0.01 0.02 0.00 -0.05 0.03 0.03 0.05 -0.03 -0.03 4 6 -0.02 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 -0.03 5 6 -0.01 -0.02 0.00 0.05 0.03 -0.03 0.05 0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 -0.02 0.03 0.00 -0.04 -0.02 0.00 0.02 10 1 0.02 0.03 0.00 -0.06 -0.08 -0.01 0.13 0.18 0.01 11 1 0.17 -0.24 0.01 0.30 -0.42 0.02 -0.25 0.35 -0.02 12 1 -0.03 0.00 0.03 0.30 0.03 -0.36 -0.30 -0.03 0.35 13 1 -0.18 0.00 0.16 0.00 0.00 0.00 -0.16 0.00 0.16 14 1 0.40 0.00 0.77 0.00 0.00 0.00 0.08 0.00 0.16 15 1 0.17 0.24 0.01 -0.30 -0.42 -0.02 -0.25 -0.36 -0.02 16 1 -0.03 0.00 0.03 -0.30 0.03 0.36 -0.30 0.03 0.35 17 1 0.02 0.00 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 18 1 0.02 -0.03 0.00 0.06 -0.08 0.01 0.13 -0.18 0.01 46 47 48 A A A Frequencies -- 3099.0782 3100.1072 3131.2362 Red. masses -- 1.0924 1.0948 1.0879 Frc consts -- 6.1816 6.1990 6.2842 IR Inten -- 25.9168 27.9906 18.0095 Raman Activ -- 58.0753 70.2648 112.5283 Depolar (P) -- 0.7500 0.3102 0.1875 Depolar (U) -- 0.8571 0.4735 0.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 2 6 -0.04 -0.04 0.01 -0.04 -0.04 0.01 0.00 -0.01 0.00 3 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.04 -0.04 -0.01 -0.04 0.04 0.01 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.05 0.00 -0.10 0.48 0.00 0.86 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.01 -0.12 0.10 -0.02 -0.13 -0.02 0.00 0.02 10 1 0.40 0.55 0.04 0.38 0.52 0.04 0.05 0.08 0.01 11 1 0.01 -0.01 0.00 0.04 -0.05 0.00 0.00 0.01 0.00 12 1 0.07 0.01 -0.08 0.13 0.01 -0.15 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.04 0.00 -0.07 0.00 0.00 -0.01 15 1 -0.01 -0.01 0.00 0.04 0.05 0.00 0.00 -0.01 0.00 16 1 -0.07 0.01 0.08 0.13 -0.01 -0.15 0.01 0.00 -0.01 17 1 -0.09 -0.01 0.12 0.10 0.02 -0.13 -0.02 0.00 0.02 18 1 -0.40 0.55 -0.04 0.38 -0.52 0.04 0.05 -0.08 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 162.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 595.291191561.544391705.85363 X 0.99971 0.00000 0.02418 Y 0.00000 1.00000 0.00000 Z -0.02418 0.00000 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14550 0.05547 0.05077 Rotational constants (GHZ): 3.03169 1.15574 1.05797 Zero-point vibrational energy 424149.9 (Joules/Mol) 101.37426 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.62 258.99 362.35 458.99 521.77 (Kelvin) 654.97 666.40 724.34 958.94 1139.45 1166.63 1251.29 1255.43 1259.80 1356.16 1482.30 1503.62 1510.30 1577.16 1602.67 1654.90 1685.81 1756.52 1859.24 1876.48 1888.19 1944.75 1971.60 2011.34 2018.51 2024.92 2027.79 2155.61 2166.34 2180.44 2185.24 2205.06 4328.62 4338.09 4344.84 4387.93 4389.00 4425.49 4443.53 4450.11 4458.88 4460.36 4505.15 Zero-point correction= 0.161550 (Hartree/Particle) Thermal correction to Energy= 0.168446 Thermal correction to Enthalpy= 0.169391 Thermal correction to Gibbs Free Energy= 0.129537 Sum of electronic and zero-point Energies= -2806.829049 Sum of electronic and thermal Energies= -2806.822152 Sum of electronic and thermal Enthalpies= -2806.821208 Sum of electronic and thermal Free Energies= -2806.861062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.702 26.549 83.880 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.156 Rotational 0.889 2.981 28.852 Vibrational 103.924 20.588 13.872 Vibration 1 0.609 1.934 3.123 Vibration 2 0.629 1.867 2.328 Vibration 3 0.664 1.760 1.718 Vibration 4 0.705 1.637 1.315 Vibration 5 0.737 1.549 1.111 Vibration 6 0.814 1.349 0.780 Vibration 7 0.821 1.332 0.757 Vibration 8 0.859 1.242 0.650 Q Log10(Q) Ln(Q) Total Bot 0.261442D-59 -59.582625 -137.194063 Total V=0 0.531054D+15 14.725139 33.905886 Vib (Bot) 0.715601D-73 -73.145329 -168.423344 Vib (Bot) 1 0.172383D+01 0.236495 0.544550 Vib (Bot) 2 0.111579D+01 0.047582 0.109562 Vib (Bot) 3 0.774288D+00 -0.111098 -0.255812 Vib (Bot) 4 0.589615D+00 -0.229432 -0.528286 Vib (Bot) 5 0.504526D+00 -0.297116 -0.684135 Vib (Bot) 6 0.375104D+00 -0.425849 -0.980553 Vib (Bot) 7 0.366263D+00 -0.436207 -1.004404 Vib (Bot) 8 0.325463D+00 -0.487498 -1.122506 Vib (V=0) 0.145357D+02 1.162434 2.676604 Vib (V=0) 1 0.229488D+01 0.360760 0.830681 Vib (V=0) 2 0.172270D+01 0.236209 0.543891 Vib (V=0) 3 0.142169D+01 0.152806 0.351850 Vib (V=0) 4 0.127308D+01 0.104854 0.241435 Vib (V=0) 5 0.121031D+01 0.082898 0.190880 Vib (V=0) 6 0.112506D+01 0.051177 0.117838 Vib (V=0) 7 0.111980D+01 0.049139 0.113148 Vib (V=0) 8 0.109660D+01 0.040046 0.092210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.810486D+08 7.908745 18.210559 Rotational 0.450774D+06 5.653959 13.018722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006049 0.000032945 0.000015030 2 6 -0.000004130 -0.000005819 -0.000009718 3 6 -0.000005113 -0.000003234 0.000007526 4 6 0.000005610 -0.000004044 0.000000082 5 6 0.000001562 0.000004915 -0.000007944 6 6 -0.000006968 -0.000009247 -0.000003069 7 1 0.000004104 -0.000026251 -0.000011755 8 35 0.000017990 -0.000008869 0.000002995 9 1 0.000003886 0.000000508 0.000000754 10 1 -0.000004871 0.000001696 -0.000003193 11 1 -0.000003978 0.000002547 -0.000001277 12 1 0.000003124 0.000002214 0.000004766 13 1 0.000001045 0.000004189 0.000002597 14 1 -0.000003510 0.000002579 -0.000000097 15 1 -0.000004481 0.000001937 -0.000000041 16 1 0.000004484 0.000003857 0.000001488 17 1 0.000003262 -0.000000292 0.000002305 18 1 -0.000005966 0.000000370 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032945 RMS 0.000007928 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000033( 19) 0.000015( 37) 2 C -0.000004( 2) -0.000006( 20) -0.000010( 38) 3 C -0.000005( 3) -0.000003( 21) 0.000008( 39) 4 C 0.000006( 4) -0.000004( 22) 0.000000( 40) 5 C 0.000002( 5) 0.000005( 23) -0.000008( 41) 6 C -0.000007( 6) -0.000009( 24) -0.000003( 42) 7 H 0.000004( 7) -0.000026( 25) -0.000012( 43) 8 Br 0.000018( 8) -0.000009( 26) 0.000003( 44) 9 H 0.000004( 9) 0.000001( 27) 0.000001( 45) 10 H -0.000005( 10) 0.000002( 28) -0.000003( 46) 11 H -0.000004( 11) 0.000003( 29) -0.000001( 47) 12 H 0.000003( 12) 0.000002( 30) 0.000005( 48) 13 H 0.000001( 13) 0.000004( 31) 0.000003( 49) 14 H -0.000004( 14) 0.000003( 32) 0.000000( 50) 15 H -0.000004( 15) 0.000002( 33) 0.000000( 51) 16 H 0.000004( 16) 0.000004( 34) 0.000001( 52) 17 H 0.000003( 17) 0.000000( 35) 0.000002( 53) 18 H -0.000006( 18) 0.000000( 36) 0.000000( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000032945 RMS 0.000007928 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 --- 0.00308 0.00381 0.00784 0.01339 0.01359 Eigenvalues --- 0.01720 0.02519 0.04250 0.04444 0.04695 Eigenvalues --- 0.04786 0.04986 0.05059 0.05156 0.05785 Eigenvalues --- 0.05798 0.06696 0.06727 0.07750 0.07860 Eigenvalues --- 0.07966 0.09661 0.10489 0.11811 0.14368 Eigenvalues --- 0.15071 0.15979 0.16900 0.19111 0.20141 Eigenvalues --- 0.22595 0.29075 0.33843 0.37322 0.50277 Eigenvalues --- 0.51708 0.63071 0.65075 0.70494 0.75670 Eigenvalues --- 0.76980 0.77307 0.82418 0.84413 0.85191 Eigenvalues --- 0.86222 0.88482 0.92790 Angle between quadratic step and forces= 72.74 degrees. Linear search not attempted -- first point. TrRot= 0.000315 -0.000020 0.000048 0.000040 -0.000036 0.000040 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.76050 -0.00001 0.00000 -0.00016 0.00010 -1.76040 Y1 0.81500 0.00003 0.00000 0.00009 -0.00007 0.81493 Z1 -0.32172 0.00002 0.00000 -0.00002 -0.00004 -0.32176 X2 -1.76109 0.00000 0.00000 -0.00035 -0.00019 -1.76129 Y2 0.82638 -0.00001 0.00000 0.00033 0.00017 0.82655 Z2 2.56721 -0.00001 0.00000 -0.00010 -0.00011 2.56710 X3 0.91605 -0.00001 0.00000 -0.00036 -0.00024 0.91581 Y3 0.82243 0.00000 0.00000 -0.00015 -0.00010 0.82233 Z3 3.68703 0.00001 0.00000 -0.00001 0.00008 3.68710 X4 2.53405 0.00001 0.00000 0.00030 0.00029 2.53433 Y4 2.96824 0.00000 0.00000 -0.00069 -0.00050 2.96774 Z4 2.58390 0.00000 0.00000 -0.00022 -0.00008 2.58382 X5 2.59781 0.00000 0.00000 -0.00023 -0.00013 2.59768 Y5 2.87391 0.00000 0.00000 0.00001 0.00020 2.87411 Z5 -0.31892 -0.00001 0.00000 -0.00031 -0.00017 -0.31909 X6 -0.07812 -0.00001 0.00000 -0.00042 -0.00028 -0.07840 Y6 2.87933 -0.00001 0.00000 0.00025 0.00022 2.87956 Z6 -1.44162 0.00000 0.00000 0.00007 0.00012 -1.44150 X7 -3.67732 0.00000 0.00000 -0.00003 0.00025 -3.67707 Y7 0.92041 -0.00003 0.00000 -0.00089 -0.00120 0.91921 Z7 -1.07245 -0.00001 0.00000 -0.00047 -0.00055 -1.07300 X8 -0.58401 0.00002 0.00000 0.00084 0.00142 -0.58259 Y8 -2.58633 -0.00001 0.00000 0.00010 0.00003 -2.58629 Z8 -1.56966 0.00000 0.00000 0.00041 0.00043 -1.56923 X9 -2.75107 0.00000 0.00000 0.00014 0.00014 -2.75093 Y9 2.56237 0.00000 0.00000 0.00069 0.00045 2.56282 Z9 3.15185 0.00000 0.00000 -0.00031 -0.00036 3.15149 X10 -2.86929 0.00000 0.00000 -0.00083 -0.00057 -2.86986 Y10 -0.76678 0.00000 0.00000 0.00073 0.00048 -0.76630 Z10 3.28506 0.00000 0.00000 0.00003 -0.00003 3.28503 X11 0.80319 0.00000 0.00000 -0.00044 -0.00041 0.80277 Y11 0.98860 0.00000 0.00000 0.00032 0.00036 0.98897 Z11 5.74996 0.00000 0.00000 -0.00005 0.00003 5.74998 X12 1.80862 0.00000 0.00000 -0.00079 -0.00051 1.80811 Y12 -1.00370 0.00000 0.00000 -0.00045 -0.00032 -1.00402 Z12 3.27811 0.00000 0.00000 0.00044 0.00056 3.27867 X13 1.75300 0.00000 0.00000 0.00128 0.00110 1.75410 Y13 4.79723 0.00000 0.00000 -0.00044 -0.00032 4.79691 Z13 3.19264 0.00000 0.00000 0.00032 0.00043 3.19307 X14 4.46095 0.00000 0.00000 0.00042 0.00038 4.46133 Y14 2.86983 0.00000 0.00000 -0.00164 -0.00130 2.86853 Z14 3.34245 0.00000 0.00000 -0.00066 -0.00045 3.34199 X15 3.66704 0.00000 0.00000 -0.00046 -0.00047 3.66657 Y15 4.48204 0.00000 0.00000 0.00030 0.00058 4.48261 Z15 -1.07171 0.00000 0.00000 -0.00001 0.00017 -1.07154 X16 3.57883 0.00000 0.00000 -0.00020 0.00006 3.57889 Y16 1.15568 0.00000 0.00000 0.00027 0.00054 1.15622 Z16 -0.93853 0.00000 0.00000 -0.00095 -0.00078 -0.93931 X17 -1.00317 0.00000 0.00000 -0.00028 -0.00030 -1.00348 Y17 4.69452 0.00000 0.00000 0.00018 0.00008 4.69460 Z17 -1.01161 0.00000 0.00000 0.00069 0.00070 -1.01091 X18 -0.01955 -0.00001 0.00000 -0.00083 -0.00060 -0.02015 Y18 2.70944 0.00000 0.00000 0.00073 0.00071 2.71015 Z18 -3.50299 0.00000 0.00000 0.00002 0.00007 -3.50292 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.930714D-08 Optimization completed. -- Stationary point found. 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