Entering Gaussian System, Link 0=g03 Input=c0008.gjf Output=c0008.log Initial command: l1.exe .\gxx.inp c0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- betha-Chlorostyrene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.46907 0.28342 0.07573 C 1.85728 0.30847 0.29655 C 2.5478 1.51395 0.41145 C 1.86305 2.72463 0.3077 C 0.48203 2.71713 0.0881 C -0.20695 1.51406 -0.02654 H 2.39743 -0.63182 0.37845 H 3.62098 1.5057 0.58204 H 2.39742 3.66638 0.39665 H -0.06042 3.65522 0.00582 H -1.2795 1.53353 -0.197 C -1.50022 -1.23306 -0.24364 H -2.24719 -0.4574 -0.35898 Cl -2.18673 -2.8364 -0.35959 C -0.19632 -1.02222 -0.03559 H 0.45133 -1.89105 0.06359 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 0.469067 0.283419 0.075730 2 6 0 1.857280 0.308468 0.296552 3 6 0 2.547797 1.513953 0.411447 4 6 0 1.863049 2.724628 0.307704 5 6 0 0.482034 2.717131 0.088097 6 6 0 -0.206946 1.514060 -0.026544 7 1 0 2.397429 -0.631824 0.378450 8 1 0 3.620980 1.505703 0.582043 9 1 0 2.397422 3.666382 0.396652 10 1 0 -0.060422 3.655224 0.005817 11 1 0 -1.279502 1.533530 -0.197003 12 6 0 -1.500218 -1.233063 -0.243644 13 1 0 -2.247193 -0.457396 -0.358980 14 17 0 -2.186734 -2.836400 -0.359593 15 6 0 -0.196325 -1.022224 -0.035590 16 1 0 0.451333 -1.891051 0.063587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405889 0.000000 3 C 2.438859 1.393990 0.000000 4 C 2.820727 2.416192 1.394768 0.000000 5 C 2.433778 2.781440 2.412378 1.398387 0.000000 6 C 1.407811 2.412234 2.789345 2.421173 1.391120 7 H 2.155896 1.087482 2.151292 3.399461 3.868920 8 H 3.418316 2.150701 1.086689 2.156701 3.400665 9 H 3.907170 3.402551 2.157726 1.086447 2.159860 10 H 3.413841 3.868188 3.398879 2.157982 1.086759 11 H 2.166715 3.403494 3.875411 3.398393 2.141309 12 C 2.505954 3.733755 4.935754 5.222918 4.432089 13 H 2.848833 4.226461 5.241345 5.240595 4.210247 14 Cl 4.120201 5.164762 6.475790 6.911662 6.177739 15 C 1.469641 2.469484 3.763275 4.289263 3.802400 16 H 2.174577 2.620849 4.013754 4.832912 4.608350 6 7 8 9 10 6 C 0.000000 7 H 3.398765 0.000000 8 H 3.876012 2.471346 0.000000 9 H 3.405043 4.298244 2.489979 0.000000 10 H 2.146415 4.955669 4.301766 2.488750 0.000000 11 H 1.086191 4.305778 4.962098 4.291999 2.455377 12 C 3.044072 3.992511 5.865942 6.293341 5.102019 13 H 2.856530 4.706032 6.258973 6.256914 4.672118 14 Cl 4.791345 5.139981 7.312324 7.992031 6.840753 15 C 2.536323 2.655447 4.619925 5.375629 4.679605 16 H 3.469328 2.339248 4.674762 5.897733 5.570134 11 12 13 14 15 11 H 0.000000 12 C 2.775776 0.000000 13 H 2.219561 1.083021 0.000000 14 Cl 4.466072 1.747981 2.379773 0.000000 15 C 2.780505 1.337116 2.151668 2.712552 0.000000 16 H 3.845966 2.082280 3.084797 2.834106 1.088190 16 16 H 0.000000 Stoichiometry C8H7Cl Framework group C1[X(C8H7Cl)] Deg. of freedom 42 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 0.517674 -0.195191 -0.000034 2 6 0 1.412792 -1.279297 0.000001 3 6 0 2.791890 -1.076084 0.000033 4 6 0 3.307706 0.219798 0.000029 5 6 0 2.430866 1.309126 -0.000010 6 6 0 1.054626 1.106198 -0.000042 7 1 0 1.017427 -2.292364 0.000006 8 1 0 3.462263 -1.931358 0.000063 9 1 0 4.381890 0.382574 0.000049 10 1 0 2.823053 2.322652 -0.000021 11 1 0 0.393431 1.967959 -0.000082 12 6 0 -1.911334 0.421029 0.000051 13 1 0 -1.775256 1.495467 0.000181 14 17 0 -3.599332 -0.032952 0.000010 15 6 0 -0.923979 -0.480640 -0.000061 16 1 0 -1.195613 -1.534382 -0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1608236 0.5694365 0.5128495 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.978261564175 -0.368857842975 -0.000063576261 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 0.978261564175 -0.368857842975 -0.000063576261 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 0.978261564175 -0.368857842975 -0.000063576261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.978261564175 -0.368857842975 -0.000063576261 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.669790782704 -2.417521574254 0.000002349697 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 2.669790782704 -2.417521574254 0.000002349697 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 2.669790782704 -2.417521574254 0.000002349697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.669790782704 -2.417521574254 0.000002349697 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 5.275908396859 -2.033504374209 0.000062958619 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 5.275908396859 -2.033504374209 0.000062958619 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 5.275908396859 -2.033504374209 0.000062958619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 5.275908396859 -2.033504374209 0.000062958619 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.250659345784 0.415357802590 0.000053860581 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 6.250659345784 0.415357802590 0.000053860581 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 6.250659345784 0.415357802590 0.000053860581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.250659345784 0.415357802590 0.000053860581 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.593670209291 2.473890427686 -0.000017954183 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 4.593670209291 2.473890427686 -0.000017954183 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 4.593670209291 2.473890427686 -0.000017954183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.593670209291 2.473890427686 -0.000017954183 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.992954205079 2.090411097410 -0.000080297918 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 1.992954205079 2.090411097410 -0.000080297918 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 1.992954205079 2.090411097410 -0.000080297918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.992954205079 2.090411097410 -0.000080297918 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.922658423575 -4.331939581608 0.000011964950 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 1.922658423575 -4.331939581608 0.000011964950 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 6.542729755429 -3.649738017980 0.000119007968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 6.542729755429 -3.649738017980 0.000119007968 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 8.280571841222 0.722960153251 0.000092866601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 8.280571841222 0.722960153251 0.000092866601 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.334797952762 4.389176567588 -0.000038964378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.334797952762 4.389176567588 -0.000038964378 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.743475967021 3.718904007111 -0.000154831691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.743475967021 3.718904007111 -0.000154831691 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.611897599882 0.795629465728 0.000096705127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.611897599882 0.795629465728 0.000096705127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.611897599882 0.795629465728 0.000096705127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.611897599882 0.795629465728 0.000096705127 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -3.354747147124 2.826023490631 0.000342221287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -3.354747147124 2.826023490631 0.000342221287 0.1612777588D+00 0.1000000000D+01 Atom Cl14 Shell 41 S 6 bf 118 - 118 -6.801752093438 -0.062269504190 0.000018692416 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl14 Shell 42 SP 6 bf 119 - 122 -6.801752093438 -0.062269504190 0.000018692416 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl14 Shell 43 SP 3 bf 123 - 126 -6.801752093438 -0.062269504190 0.000018692416 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl14 Shell 44 SP 1 bf 127 - 130 -6.801752093438 -0.062269504190 0.000018692416 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl14 Shell 45 D 1 bf 131 - 136 -6.801752093438 -0.062269504190 0.000018692416 0.7500000000D+00 0.1000000000D+01 Atom C15 Shell 46 S 6 bf 137 - 137 -1.746066902491 -0.908278872752 -0.000115773765 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 C15 Shell 47 SP 3 bf 138 - 141 -1.746066902491 -0.908278872752 -0.000115773765 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 C15 Shell 48 SP 1 bf 142 - 145 -1.746066902491 -0.908278872752 -0.000115773765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 49 D 1 bf 146 - 151 -1.746066902491 -0.908278872752 -0.000115773765 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 50 S 3 bf 152 - 152 -2.259381213566 -2.899561823115 -0.000319667188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 51 S 1 bf 153 - 153 -2.259381213566 -2.899561823115 -0.000319667188 0.1612777588D+00 0.1000000000D+01 There are 153 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -769.245121885 A.U. after 15 cycles Convg = 0.4216D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10887571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 38 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 283 with in-core refinement. Isotropic polarizability for W= 0.000000 95.98 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54949 -10.24749 -10.20991 -10.20785 -10.19816 Alpha occ. eigenvalues -- -10.19754 -10.19741 -10.19685 -10.19636 -9.46591 Alpha occ. eigenvalues -- -7.22976 -7.22033 -7.21978 -0.87547 -0.85906 Alpha occ. eigenvalues -- -0.78677 -0.75178 -0.71940 -0.62670 -0.60767 Alpha occ. eigenvalues -- -0.56890 -0.52640 -0.47886 -0.47047 -0.44852 Alpha occ. eigenvalues -- -0.42823 -0.42375 -0.39191 -0.38440 -0.35823 Alpha occ. eigenvalues -- -0.35609 -0.34774 -0.31094 -0.29380 -0.25742 Alpha occ. eigenvalues -- -0.22470 Alpha virt. eigenvalues -- -0.04241 -0.00591 0.03403 0.04971 0.09235 Alpha virt. eigenvalues -- 0.09911 0.14127 0.15412 0.16676 0.16720 Alpha virt. eigenvalues -- 0.19021 0.20860 0.25619 0.28244 0.29724 Alpha virt. eigenvalues -- 0.32365 0.34974 0.36922 0.40180 0.42864 Alpha virt. eigenvalues -- 0.44806 0.45003 0.47810 0.50985 0.53782 Alpha virt. eigenvalues -- 0.54399 0.54829 0.55669 0.56614 0.58108 Alpha virt. eigenvalues -- 0.58179 0.59152 0.60822 0.61013 0.61611 Alpha virt. eigenvalues -- 0.64445 0.64463 0.67521 0.71094 0.76599 Alpha virt. eigenvalues -- 0.77996 0.82305 0.82901 0.83155 0.84516 Alpha virt. eigenvalues -- 0.84710 0.86699 0.86895 0.87916 0.90196 Alpha virt. eigenvalues -- 0.91743 0.92967 0.94241 0.98210 1.00206 Alpha virt. eigenvalues -- 1.01853 1.06224 1.07013 1.09232 1.13942 Alpha virt. eigenvalues -- 1.16969 1.18683 1.23721 1.24728 1.30002 Alpha virt. eigenvalues -- 1.33833 1.42355 1.43364 1.45365 1.45863 Alpha virt. eigenvalues -- 1.48577 1.50233 1.51391 1.51618 1.70995 Alpha virt. eigenvalues -- 1.74725 1.78049 1.80694 1.88924 1.90149 Alpha virt. eigenvalues -- 1.94217 1.96487 1.98032 2.00412 2.04210 Alpha virt. eigenvalues -- 2.09232 2.13151 2.14634 2.15895 2.18630 Alpha virt. eigenvalues -- 2.21468 2.25682 2.30425 2.32240 2.37864 Alpha virt. eigenvalues -- 2.48580 2.52202 2.58059 2.59428 2.64696 Alpha virt. eigenvalues -- 2.65183 2.73826 2.74487 2.76483 2.86139 Alpha virt. eigenvalues -- 2.94236 3.15572 3.40999 4.05007 4.08251 Alpha virt. eigenvalues -- 4.10417 4.11232 4.21469 4.31981 4.32626 Alpha virt. eigenvalues -- 4.42695 4.70631 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54949 -10.24749 -10.20991 -10.20785 -10.19816 1 1 C 1S 0.00000 0.00002 0.98946 -0.07665 -0.01964 2 2S 0.00000 -0.00007 0.04950 -0.00423 -0.00148 3 2PX 0.00001 -0.00002 -0.00006 0.00035 -0.00021 4 2PY 0.00000 -0.00002 -0.00002 0.00001 -0.00032 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00011 0.00044 -0.01916 0.00786 0.00671 7 3PX -0.00017 0.00008 -0.00188 -0.00216 0.00361 8 3PY 0.00006 0.00038 -0.00054 0.00180 0.00242 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00009 -0.00912 0.00019 -0.00005 11 4YY -0.00001 0.00001 -0.00903 0.00042 -0.00021 12 4ZZ 0.00000 0.00000 -0.00937 0.00052 0.00001 13 4XY 0.00001 0.00002 0.00002 -0.00011 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02006 -0.00197 -0.00471 17 2S -0.00001 -0.00002 0.00047 -0.00015 -0.00024 18 2PX 0.00000 0.00002 0.00019 0.00000 -0.00001 19 2PY 0.00000 -0.00001 -0.00029 0.00007 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00016 -0.00021 0.00677 -0.00039 -0.00254 22 3PX 0.00002 -0.00073 -0.00059 -0.00060 -0.00067 23 3PY 0.00012 0.00004 0.00310 -0.00045 -0.00155 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00001 -0.00053 0.00011 0.00010 26 4YY 0.00000 0.00000 -0.00054 0.00011 0.00011 27 4ZZ 0.00000 -0.00001 -0.00037 0.00001 0.00004 28 4XY 0.00000 -0.00001 0.00013 -0.00004 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00001 0.00043 -0.00007 0.01078 32 2S 0.00000 -0.00004 0.00010 -0.00009 0.00031 33 2PX 0.00000 0.00000 0.00002 0.00002 0.00001 34 2PY 0.00000 0.00000 0.00001 0.00000 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00008 0.00067 -0.00292 0.00120 0.00251 37 3PX 0.00003 -0.00040 0.00102 -0.00063 -0.00082 38 3PY -0.00005 -0.00004 -0.00161 0.00053 0.00129 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00001 0.00008 -0.00001 -0.00012 41 4YY 0.00000 0.00000 0.00002 0.00000 -0.00009 42 4ZZ 0.00000 -0.00001 0.00003 -0.00003 -0.00019 43 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00027 0.00004 0.07301 47 2S 0.00000 0.00001 -0.00022 0.00005 0.00352 48 2PX 0.00000 0.00000 0.00002 0.00002 0.00011 49 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00006 -0.00031 0.00321 -0.00136 -0.00206 52 3PX -0.00003 0.00026 -0.00181 0.00074 0.00099 53 3PY 0.00000 -0.00011 -0.00022 -0.00009 0.00072 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00072 56 4YY 0.00000 0.00000 0.00001 0.00000 -0.00080 57 4ZZ 0.00000 0.00000 -0.00007 0.00001 -0.00074 58 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00001 0.00049 -0.00010 0.38669 62 2S 0.00000 -0.00004 0.00010 -0.00013 0.01872 63 2PX 0.00000 -0.00001 0.00002 -0.00002 0.00024 64 2PY 0.00000 0.00001 -0.00001 0.00003 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00046 -0.00284 0.00138 0.00149 67 3PX -0.00001 -0.00005 0.00036 -0.00018 -0.00199 68 3PY 0.00003 -0.00041 0.00192 -0.00122 -0.00178 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00007 0.00001 -0.00399 71 4YY 0.00000 0.00000 0.00003 0.00000 -0.00383 72 4ZZ 0.00000 -0.00001 0.00003 -0.00004 -0.00392 73 4XY 0.00000 0.00001 0.00003 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00003 0.02079 -0.00203 0.91102 77 2S 0.00000 0.00002 0.00050 -0.00002 0.04551 78 2PX 0.00000 0.00003 0.00010 0.00006 -0.00004 79 2PY 0.00000 -0.00003 0.00034 -0.00002 -0.00018 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00034 0.00695 -0.00302 -0.01534 82 3PX 0.00004 -0.00024 0.00013 0.00017 -0.00143 83 3PY -0.00007 0.00056 -0.00339 0.00154 0.00313 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00003 -0.00046 0.00004 -0.00858 86 4YY 0.00000 -0.00002 -0.00062 0.00013 -0.00858 87 4ZZ 0.00000 -0.00001 -0.00038 0.00003 -0.00880 88 4XY 0.00000 -0.00001 -0.00010 -0.00002 0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00005 -0.00002 -0.00005 -0.00005 92 2S 0.00004 0.00007 0.00039 -0.00030 -0.00037 93 8 H 1S 0.00000 -0.00001 -0.00007 0.00002 0.00003 94 2S -0.00001 0.00003 -0.00038 0.00024 0.00043 95 9 H 1S 0.00000 -0.00001 0.00004 -0.00002 -0.00009 96 2S 0.00001 -0.00006 0.00044 -0.00014 -0.00006 97 10 H 1S 0.00000 0.00001 -0.00008 0.00005 -0.00013 98 2S -0.00001 0.00014 -0.00040 0.00035 0.00119 99 11 H 1S 0.00000 -0.00001 -0.00004 0.00000 -0.00043 100 2S 0.00005 -0.00046 0.00046 -0.00025 0.00110 101 12 C 1S 0.00000 0.99277 -0.00086 -0.01091 0.00002 102 2S 0.00009 0.04913 -0.00011 -0.00109 -0.00003 103 2PX -0.00005 -0.00079 -0.00006 -0.00030 -0.00004 104 2PY -0.00002 -0.00026 0.00000 0.00029 -0.00002 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00014 -0.01443 -0.00048 0.00627 0.00038 107 3PX 0.00005 0.00072 -0.00021 0.00266 0.00018 108 3PY -0.00009 0.00186 0.00008 -0.00125 0.00006 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00006 -0.00934 0.00002 -0.00014 -0.00004 111 4YY 0.00002 -0.00915 0.00008 -0.00024 -0.00001 112 4ZZ -0.00002 -0.00950 -0.00003 -0.00001 -0.00004 113 4XY -0.00003 -0.00020 -0.00002 0.00008 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00001 -0.00035 0.00001 -0.00014 -0.00001 117 2S -0.00003 0.00167 -0.00004 -0.00029 -0.00023 118 14 Cl 1S 0.99600 -0.00001 0.00000 0.00000 0.00000 119 2S 0.01517 -0.00002 -0.00001 -0.00001 -0.00001 120 2PX 0.00005 0.00003 0.00000 0.00000 0.00000 121 2PY 0.00001 0.00002 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.02103 0.00010 -0.00004 -0.00004 -0.00002 124 3PX -0.00004 0.00005 0.00000 -0.00005 0.00000 125 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4S 0.00158 0.00313 0.00015 0.00030 0.00013 128 4PX 0.00002 0.00187 0.00012 0.00013 0.00008 129 4PY 0.00001 0.00036 -0.00005 0.00022 0.00000 130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XX 0.00756 -0.00029 0.00001 -0.00001 0.00000 132 5YY 0.00757 -0.00025 -0.00003 0.00001 -0.00001 133 5ZZ 0.00756 -0.00013 -0.00003 -0.00004 -0.00002 134 5XY 0.00000 -0.00009 -0.00002 0.00003 0.00000 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 15 C 1S 0.00000 0.01045 0.07635 0.98979 0.00041 138 2S 0.00003 -0.00007 0.00352 0.04955 -0.00009 139 2PX 0.00001 0.00031 -0.00031 0.00003 0.00002 140 2PY 0.00000 -0.00021 -0.00010 0.00028 -0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00024 0.00500 0.00323 -0.01695 0.00106 143 3PX 0.00007 -0.00242 0.00143 -0.00050 0.00074 144 3PY -0.00011 0.00090 0.00074 -0.00304 -0.00008 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX -0.00004 -0.00033 -0.00131 -0.00907 0.00009 147 4YY 0.00001 -0.00027 -0.00095 -0.00922 0.00003 148 4ZZ 0.00000 -0.00023 -0.00091 -0.00954 -0.00004 149 4XY 0.00001 -0.00004 -0.00007 -0.00021 0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 16 H 1S 0.00000 -0.00010 -0.00008 -0.00037 -0.00002 153 2S -0.00006 -0.00051 0.00011 0.00140 0.00007 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19754 -10.19741 -10.19685 -10.19636 -9.46591 1 1 C 1S -0.01671 0.01333 0.00473 -0.00376 -0.00003 2 2S -0.00130 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2S 0.71145 63 2PX 0.76117 64 2PY 0.75360 65 2PZ 0.56133 66 3S 0.51664 67 3PX 0.17922 68 3PY 0.21919 69 3PZ 0.42479 70 4XX 0.00150 71 4YY 0.01187 72 4ZZ -0.02444 73 4XY 0.01241 74 4XZ 0.00582 75 4YZ 0.00250 76 6 C 1S 1.99189 77 2S 0.70925 78 2PX 0.76039 79 2PY 0.74869 80 2PZ 0.57081 81 3S 0.52165 82 3PX 0.20599 83 3PY 0.23282 84 3PZ 0.42963 85 4XX 0.00423 86 4YY 0.00759 87 4ZZ -0.02450 88 4XY 0.01464 89 4XZ 0.00458 90 4YZ 0.00337 91 7 H 1S 0.53342 92 2S 0.33295 93 8 H 1S 0.53301 94 2S 0.33215 95 9 H 1S 0.53296 96 2S 0.33299 97 10 H 1S 0.53320 98 2S 0.33222 99 11 H 1S 0.53560 100 2S 0.33674 101 12 C 1S 1.99179 102 2S 0.70713 103 2PX 0.61875 104 2PY 0.76681 105 2PZ 0.62180 106 3S 0.60261 107 3PX 0.21517 108 3PY 0.28196 109 3PZ 0.45643 110 4XX 0.01181 111 4YY 0.01660 112 4ZZ -0.02613 113 4XY 0.01093 114 4XZ 0.00755 115 4YZ 0.00228 116 13 H 1S 0.52772 117 2S 0.28422 118 14 Cl 1S 1.99865 119 2S 1.98785 120 2PX 1.98863 121 2PY 1.99231 122 2PZ 1.99237 123 3S 1.46558 124 3PX 0.99500 125 3PY 1.30782 126 3PZ 1.30255 127 4S 0.52391 128 4PX 0.25188 129 4PY 0.59979 130 4PZ 0.62811 131 5XX 0.01332 132 5YY -0.01978 133 5ZZ -0.02136 134 5XY 0.00662 135 5XZ 0.00725 136 5YZ 0.00039 137 15 C 1S 1.99183 138 2S 0.71193 139 2PX 0.74586 140 2PY 0.75586 141 2PZ 0.57374 142 3S 0.49463 143 3PX 0.20565 144 3PY 0.21225 145 3PZ 0.41353 146 4XX 0.00348 147 4YY 0.01159 148 4ZZ -0.02478 149 4XY 0.01036 150 4XZ 0.00696 151 4YZ 0.00249 152 16 H 1S 0.52979 153 2S 0.31601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581539 0.515424 -0.011475 -0.034306 -0.010511 0.526320 2 C 0.515424 5.033722 0.505441 -0.033706 -0.048061 -0.058209 3 C -0.011475 0.505441 4.871923 0.548115 -0.024225 -0.043673 4 C -0.034306 -0.033706 0.548115 4.856777 0.542941 -0.036695 5 C -0.010511 -0.048061 -0.024225 0.542941 4.864056 0.523973 6 C 0.526320 -0.058209 -0.043673 -0.036695 0.523973 5.014051 7 H -0.045482 0.355171 -0.044838 0.004760 0.000325 0.005987 8 H 0.003409 -0.038676 0.358027 -0.042408 0.004567 0.000814 9 H 0.000665 0.004679 -0.042581 0.359494 -0.042645 0.004782 10 H 0.003231 0.000860 0.004529 -0.042281 0.357946 -0.038619 11 H -0.038501 0.006311 0.000246 0.004897 -0.046595 0.350848 12 C -0.004804 0.006837 -0.000350 0.000037 0.000006 -0.015293 13 H -0.009179 -0.000054 0.000008 -0.000003 0.000058 0.003849 14 Cl 0.003489 -0.000137 0.000001 0.000000 0.000001 0.000188 15 C 0.379381 -0.046051 0.006877 0.000387 0.007247 -0.063212 16 H -0.033538 -0.010323 0.000393 -0.000008 -0.000137 0.005912 7 8 9 10 11 12 1 C -0.045482 0.003409 0.000665 0.003231 -0.038501 -0.004804 2 C 0.355171 -0.038676 0.004679 0.000860 0.006311 0.006837 3 C -0.044838 0.358027 -0.042581 0.004529 0.000246 -0.000350 4 C 0.004760 -0.042408 0.359494 -0.042281 0.004897 0.000037 5 C 0.000325 0.004567 -0.042645 0.357946 -0.046595 0.000006 6 C 0.005987 0.000814 0.004782 -0.038619 0.350848 -0.015293 7 H 0.598961 -0.005568 -0.000177 0.000017 -0.000171 0.000335 8 H -0.005568 0.590761 -0.005424 -0.000185 0.000017 0.000002 9 H -0.000177 -0.005424 0.592706 -0.005377 -0.000178 0.000000 10 H 0.000017 -0.000185 -0.005377 0.591073 -0.005603 0.000002 11 H -0.000171 0.000017 -0.000178 -0.005603 0.605636 0.005663 12 C 0.000335 0.000002 0.000000 0.000002 0.005663 5.205255 13 H 0.000003 0.000000 0.000000 0.000002 0.004538 0.360186 14 Cl -0.000011 0.000000 0.000000 0.000000 -0.000055 0.237566 15 C -0.009991 -0.000168 0.000005 -0.000182 -0.014653 0.554456 16 H 0.007046 -0.000010 0.000000 0.000002 -0.000060 -0.064414 13 14 15 16 1 C -0.009179 0.003489 0.379381 -0.033538 2 C -0.000054 -0.000137 -0.046051 -0.010323 3 C 0.000008 0.000001 0.006877 0.000393 4 C -0.000003 0.000000 0.000387 -0.000008 5 C 0.000058 0.000001 0.007247 -0.000137 6 C 0.003849 0.000188 -0.063212 0.005912 7 H 0.000003 -0.000011 -0.009991 0.007046 8 H 0.000000 0.000000 -0.000168 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000002 0.000000 -0.000182 0.000002 11 H 0.004538 -0.000055 -0.014653 -0.000060 12 C 0.360186 0.237566 0.554456 -0.064414 13 H 0.530078 -0.050046 -0.032553 0.005051 14 Cl -0.050046 16.894569 -0.062753 -0.001932 15 C -0.032553 -0.062753 5.032899 0.363712 16 H 0.005051 -0.001932 0.363712 0.574096 Mulliken atomic charges: 1 1 C 0.174337 2 C -0.193228 3 C -0.128417 4 C -0.128000 5 C -0.128947 6 C -0.181023 7 H 0.133633 8 H 0.134843 9 H 0.134051 10 H 0.134585 11 H 0.127662 12 C -0.285485 13 H 0.188061 14 Cl -0.020881 15 C -0.115401 16 H 0.154210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174337 2 C -0.059595 3 C 0.006426 4 C 0.006051 5 C 0.005638 6 C -0.053361 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.097424 13 H 0.000000 14 Cl -0.020881 15 C 0.038809 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094473 2 C -0.068674 3 C 0.016097 4 C -0.047516 5 C -0.011803 6 C -0.064569 7 H 0.023722 8 H 0.013907 9 H 0.017710 10 H 0.014524 11 H 0.025028 12 C 0.356137 13 H 0.029878 14 Cl -0.411965 15 C -0.016608 16 H 0.029660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094473 2 C -0.044952 3 C 0.030004 4 C -0.029807 5 C 0.002721 6 C -0.039541 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.386016 13 H 0.000000 14 Cl -0.411965 15 C 0.013052 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0116 Y= 0.2744 Z= 0.0000 Tot= 2.0303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8193 YY= -52.5314 ZZ= -63.0504 XY= -0.5771 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3523 YY= 5.9357 ZZ= -4.5834 XY= -0.5771 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5441 YYY= 0.8036 ZZZ= 0.0001 XYY= -0.2981 XXY= -0.0198 XXZ= 0.0007 XZZ= -9.5937 YZZ= -0.0603 YYZ= 0.0001 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2145.2877 YYYY= -317.3865 ZZZZ= -66.0955 XXXY= 10.0387 XXXZ= 0.0036 YYYX= -1.4294 YYYZ= 0.0003 ZZZX= -0.0003 ZZZY= 0.0003 XXYY= -403.4260 XXZZ= -406.3574 YYZZ= -74.1944 XXYZ= 0.0003 YYXZ= -0.0001 ZZXY= 0.0821 N-N= 4.351359815454D+02 E-N=-2.678954921790D+03 KE= 7.647758517161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54949 136.90708 2 (A)--O -10.24749 15.88235 3 (A)--O -10.20991 15.88052 4 (A)--O -10.20785 15.88058 5 (A)--O -10.19816 15.87622 6 (A)--O -10.19754 15.87605 7 (A)--O -10.19741 15.88136 8 (A)--O -10.19685 15.88013 9 (A)--O -10.19636 15.88868 10 (A)--O -9.46591 21.54792 11 (A)--O -7.22976 20.53265 12 (A)--O -7.22033 20.55509 13 (A)--O -7.21978 20.55361 14 (A)--O -0.87547 2.14542 15 (A)--O -0.85906 1.82690 16 (A)--O -0.78677 1.79520 17 (A)--O -0.75178 1.59591 18 (A)--O -0.71940 1.90214 19 (A)--O -0.62670 1.52266 20 (A)--O -0.60767 1.53225 21 (A)--O -0.56890 1.43441 22 (A)--O -0.52640 1.01611 23 (A)--O -0.47886 1.45287 24 (A)--O -0.47047 1.42839 25 (A)--O -0.44852 1.41879 26 (A)--O -0.42823 1.37445 27 (A)--O -0.42375 1.47719 28 (A)--O -0.39191 1.49356 29 (A)--O -0.38440 1.04586 30 (A)--O -0.35823 1.59183 31 (A)--O -0.35609 1.52081 32 (A)--O -0.34774 1.40767 33 (A)--O -0.31094 2.31037 34 (A)--O -0.29380 1.40901 35 (A)--O -0.25742 1.12099 36 (A)--O -0.22470 1.42289 37 (A)--V -0.04241 1.38768 38 (A)--V -0.00591 1.35828 39 (A)--V 0.03403 2.13859 40 (A)--V 0.04971 1.49392 41 (A)--V 0.09235 0.99475 42 (A)--V 0.09911 0.95627 43 (A)--V 0.14127 1.10666 44 (A)--V 0.15412 1.05643 45 (A)--V 0.16676 1.69829 46 (A)--V 0.16720 1.25002 47 (A)--V 0.19021 1.30407 48 (A)--V 0.20860 1.29212 49 (A)--V 0.25619 1.47758 50 (A)--V 0.28244 1.73997 51 (A)--V 0.29724 1.47209 52 (A)--V 0.32365 1.74249 53 (A)--V 0.34974 1.73694 54 (A)--V 0.36922 1.83699 55 (A)--V 0.40180 2.13772 56 (A)--V 0.42864 1.79057 57 (A)--V 0.44806 2.64061 58 (A)--V 0.45003 2.61501 59 (A)--V 0.47810 2.56709 60 (A)--V 0.50985 2.01212 61 (A)--V 0.53782 2.12965 62 (A)--V 0.54399 2.18587 63 (A)--V 0.54829 2.04982 64 (A)--V 0.55669 2.00161 65 (A)--V 0.56614 2.01298 66 (A)--V 0.58108 2.49593 67 (A)--V 0.58179 2.09842 68 (A)--V 0.59152 2.24263 69 (A)--V 0.60822 2.13896 70 (A)--V 0.61013 2.05701 71 (A)--V 0.61611 2.01016 72 (A)--V 0.64445 2.16516 73 (A)--V 0.64463 2.20457 74 (A)--V 0.67521 2.24131 75 (A)--V 0.71094 2.22521 76 (A)--V 0.76599 2.23283 77 (A)--V 0.77996 2.47315 78 (A)--V 0.82305 2.71064 79 (A)--V 0.82901 2.83098 80 (A)--V 0.83155 2.70224 81 (A)--V 0.84516 2.61518 82 (A)--V 0.84710 2.64486 83 (A)--V 0.86699 2.57840 84 (A)--V 0.86895 2.53350 85 (A)--V 0.87916 2.55132 86 (A)--V 0.90196 2.54035 87 (A)--V 0.91743 2.72716 88 (A)--V 0.92967 2.57268 89 (A)--V 0.94241 2.65749 90 (A)--V 0.98210 2.47438 91 (A)--V 1.00206 2.61953 92 (A)--V 1.01853 2.29565 93 (A)--V 1.06224 2.21273 94 (A)--V 1.07013 2.59378 95 (A)--V 1.09232 2.53139 96 (A)--V 1.13942 2.42020 97 (A)--V 1.16969 2.49857 98 (A)--V 1.18683 2.45835 99 (A)--V 1.23721 2.61393 100 (A)--V 1.24728 2.39424 101 (A)--V 1.30002 2.46138 102 (A)--V 1.33833 2.55483 103 (A)--V 1.42355 2.58656 104 (A)--V 1.43364 2.59500 105 (A)--V 1.45365 2.55584 106 (A)--V 1.45863 2.64638 107 (A)--V 1.48577 2.67312 108 (A)--V 1.50233 2.69684 109 (A)--V 1.51391 2.71440 110 (A)--V 1.51618 2.73042 111 (A)--V 1.70995 2.91270 112 (A)--V 1.74725 3.00113 113 (A)--V 1.78049 3.18162 114 (A)--V 1.80694 3.22273 115 (A)--V 1.88924 3.09889 116 (A)--V 1.90149 3.36390 117 (A)--V 1.94217 3.12212 118 (A)--V 1.96487 3.46641 119 (A)--V 1.98032 3.50326 120 (A)--V 2.00412 3.49878 121 (A)--V 2.04210 3.60573 122 (A)--V 2.09232 3.57314 123 (A)--V 2.13151 3.32917 124 (A)--V 2.14634 3.59646 125 (A)--V 2.15895 3.56224 126 (A)--V 2.18630 3.41246 127 (A)--V 2.21468 3.73259 128 (A)--V 2.25682 3.49553 129 (A)--V 2.30425 3.56041 130 (A)--V 2.32240 3.58298 131 (A)--V 2.37864 3.80616 132 (A)--V 2.48580 3.76801 133 (A)--V 2.52202 4.15181 134 (A)--V 2.58059 4.15533 135 (A)--V 2.59428 4.30776 136 (A)--V 2.64696 4.37947 137 (A)--V 2.65183 3.93727 138 (A)--V 2.73826 4.45820 139 (A)--V 2.74487 4.48677 140 (A)--V 2.76483 4.54669 141 (A)--V 2.86139 4.70629 142 (A)--V 2.94236 4.72222 143 (A)--V 3.15572 5.11513 144 (A)--V 3.40999 5.25263 145 (A)--V 4.05007 10.59165 146 (A)--V 4.08251 10.34137 147 (A)--V 4.10417 10.39458 148 (A)--V 4.11232 10.28387 149 (A)--V 4.21469 10.56982 150 (A)--V 4.31981 11.40562 151 (A)--V 4.32626 12.10943 152 (A)--V 4.42695 10.26624 153 (A)--V 4.70631 10.40239 Total kinetic energy from orbitals= 7.647758517161D+02 Exact polarizability: 164.840 -3.470 90.791 0.000 0.001 32.323 Approx polarizability: 245.783 -12.135 156.561 0.000 0.001 48.781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001526 -0.000000541 0.000000138 2 6 -0.000000834 0.000000015 -0.000000329 3 6 -0.000000481 0.000002108 0.000000108 4 6 0.000000508 -0.000000324 0.000000044 5 6 -0.000001625 -0.000000392 -0.000000449 6 6 -0.000000608 0.000000436 0.000000156 7 1 0.000000602 0.000000906 0.000000062 8 1 -0.000000291 0.000001065 -0.000000155 9 1 -0.000001201 0.000000780 -0.000000097 10 1 -0.000000930 -0.000000194 -0.000000063 11 1 -0.000000388 -0.000000987 -0.000000301 12 6 -0.000000621 -0.000003593 -0.000000192 13 1 0.000000896 -0.000000355 0.000000184 14 17 0.000001983 0.000000514 0.000000216 15 6 0.000000508 0.000000561 0.000000529 16 1 0.000000957 0.000000003 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000000902 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) -0.000001( 17) 0.000000( 33) 2 C -0.000001( 2) 0.000000( 18) 0.000000( 34) 3 C 0.000000( 3) 0.000002( 19) 0.000000( 35) 4 C 0.000001( 4) 0.000000( 20) 0.000000( 36) 5 C -0.000002( 5) 0.000000( 21) 0.000000( 37) 6 C -0.000001( 6) 0.000000( 22) 0.000000( 38) 7 H 0.000001( 7) 0.000001( 23) 0.000000( 39) 8 H 0.000000( 8) 0.000001( 24) 0.000000( 40) 9 H -0.000001( 9) 0.000001( 25) 0.000000( 41) 10 H -0.000001( 10) 0.000000( 26) 0.000000( 42) 11 H 0.000000( 11) -0.000001( 27) 0.000000( 43) 12 C -0.000001( 12) -0.000004( 28) 0.000000( 44) 13 H 0.000001( 13) 0.000000( 29) 0.000000( 45) 14 Cl 0.000002( 14) 0.000001( 30) 0.000000( 46) 15 C 0.000001( 15) 0.000001( 31) 0.000001( 47) 16 H 0.000001( 16) 0.000000( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000003593 RMS 0.000000902 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.243921126 A.U. after 11 cycles Convg = 0.6610D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10814571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54319 -10.24550 -10.21279 -10.20536 -10.20283 Alpha occ. eigenvalues -- -10.20246 -10.20200 -10.20125 -10.20084 -9.45954 Alpha occ. eigenvalues -- -7.22347 -7.21396 -7.21332 -0.87376 -0.85948 Alpha occ. eigenvalues -- -0.78793 -0.75616 -0.72009 -0.62893 -0.61150 Alpha occ. eigenvalues -- -0.56918 -0.52945 -0.48096 -0.47206 -0.45089 Alpha occ. eigenvalues -- -0.43202 -0.42489 -0.39176 -0.38633 -0.35939 Alpha occ. eigenvalues -- -0.35526 -0.35170 -0.30434 -0.29414 -0.26194 Alpha occ. eigenvalues -- -0.22481 Alpha virt. eigenvalues -- -0.04355 -0.01046 0.03881 0.04818 0.08650 Alpha virt. eigenvalues -- 0.09910 0.13803 0.14822 0.16119 0.16303 Alpha virt. eigenvalues -- 0.18776 0.20722 0.25374 0.28005 0.29182 Alpha virt. eigenvalues -- 0.32086 0.35004 0.37103 0.40839 0.42830 Alpha virt. eigenvalues -- 0.45291 0.45766 0.48178 0.50719 0.53724 Alpha virt. eigenvalues -- 0.54006 0.54730 0.55368 0.56261 0.57741 Alpha virt. eigenvalues -- 0.57897 0.58667 0.60409 0.60551 0.61146 Alpha virt. eigenvalues -- 0.64042 0.64512 0.67236 0.70864 0.76267 Alpha virt. eigenvalues -- 0.78290 0.82040 0.82437 0.82691 0.84034 Alpha virt. eigenvalues -- 0.85120 0.86954 0.87335 0.88530 0.89762 Alpha virt. eigenvalues -- 0.91641 0.92650 0.93819 0.98074 1.00154 Alpha virt. eigenvalues -- 1.01673 1.06013 1.07257 1.09393 1.13608 Alpha virt. eigenvalues -- 1.16645 1.18320 1.23778 1.24311 1.29917 Alpha virt. eigenvalues -- 1.33821 1.41924 1.43097 1.44882 1.45598 Alpha virt. eigenvalues -- 1.48081 1.49847 1.51324 1.51535 1.71185 Alpha virt. eigenvalues -- 1.74475 1.77823 1.80302 1.88455 1.89657 Alpha virt. eigenvalues -- 1.94143 1.96145 1.97836 2.00429 2.03796 Alpha virt. eigenvalues -- 2.09189 2.12749 2.14287 2.15557 2.18358 Alpha virt. eigenvalues -- 2.21442 2.25308 2.29987 2.31947 2.37816 Alpha virt. eigenvalues -- 2.48536 2.51970 2.57656 2.59213 2.64460 Alpha virt. eigenvalues -- 2.64777 2.73411 2.74071 2.76137 2.85841 Alpha virt. eigenvalues -- 2.93999 3.15407 3.40582 4.05155 4.07865 Alpha virt. eigenvalues -- 4.10146 4.10861 4.21402 4.31696 4.32927 Alpha virt. eigenvalues -- 4.42461 4.70288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.579199 0.516129 -0.011329 -0.034194 -0.010570 0.525984 2 C 0.516129 5.033842 0.504841 -0.033844 -0.048057 -0.058469 3 C -0.011329 0.504841 4.875427 0.548191 -0.023795 -0.043672 4 C -0.034194 -0.033844 0.548191 4.862997 0.543235 -0.036893 5 C -0.010570 -0.048057 -0.023795 0.543235 4.865862 0.523972 6 C 0.525984 -0.058469 -0.043672 -0.036893 0.523972 5.012836 7 H -0.043942 0.355222 -0.045619 0.004741 0.000335 0.006030 8 H 0.003443 -0.038704 0.356665 -0.044140 0.004640 0.000812 9 H 0.000655 0.004796 -0.044169 0.357605 -0.043893 0.004901 10 H 0.003247 0.000865 0.004576 -0.043813 0.357003 -0.038212 11 H -0.037192 0.006299 0.000268 0.004858 -0.046846 0.351270 12 C -0.003995 0.006722 -0.000354 0.000036 0.000007 -0.015147 13 H -0.008909 -0.000052 0.000008 -0.000003 0.000062 0.003670 14 Cl 0.003568 -0.000134 0.000001 0.000000 0.000001 0.000186 15 C 0.377477 -0.046138 0.006869 0.000430 0.007179 -0.062481 16 H -0.034747 -0.010176 0.000407 -0.000009 -0.000137 0.005842 7 8 9 10 11 12 1 C -0.043942 0.003443 0.000655 0.003247 -0.037192 -0.003995 2 C 0.355222 -0.038704 0.004796 0.000865 0.006299 0.006722 3 C -0.045619 0.356665 -0.044169 0.004576 0.000268 -0.000354 4 C 0.004741 -0.044140 0.357605 -0.043813 0.004858 0.000036 5 C 0.000335 0.004640 -0.043893 0.357003 -0.046846 0.000007 6 C 0.006030 0.000812 0.004901 -0.038212 0.351270 -0.015147 7 H 0.596373 -0.005619 -0.000180 0.000017 -0.000169 0.000327 8 H -0.005619 0.602529 -0.005653 -0.000190 0.000017 0.000002 9 H -0.000180 -0.005653 0.610674 -0.005569 -0.000181 0.000000 10 H 0.000017 -0.000190 -0.005569 0.598927 -0.005608 0.000002 11 H -0.000169 0.000017 -0.000181 -0.005608 0.599909 0.005813 12 C 0.000327 0.000002 0.000000 0.000002 0.005813 5.197081 13 H 0.000004 0.000000 0.000000 0.000002 0.004544 0.360467 14 Cl -0.000010 0.000000 0.000000 0.000000 -0.000058 0.243613 15 C -0.009891 -0.000170 0.000005 -0.000184 -0.014475 0.551665 16 H 0.006943 -0.000010 0.000000 0.000002 -0.000054 -0.062128 13 14 15 16 1 C -0.008909 0.003568 0.377477 -0.034747 2 C -0.000052 -0.000134 -0.046138 -0.010176 3 C 0.000008 0.000001 0.006869 0.000407 4 C -0.000003 0.000000 0.000430 -0.000009 5 C 0.000062 0.000001 0.007179 -0.000137 6 C 0.003670 0.000186 -0.062481 0.005842 7 H 0.000004 -0.000010 -0.009891 0.006943 8 H 0.000000 0.000000 -0.000170 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000002 0.000000 -0.000184 0.000002 11 H 0.004544 -0.000058 -0.014475 -0.000054 12 C 0.360467 0.243613 0.551665 -0.062128 13 H 0.530427 -0.049148 -0.035322 0.005013 14 Cl -0.049148 16.868866 -0.063225 -0.001821 15 C -0.035322 -0.063225 5.042360 0.364298 16 H 0.005013 -0.001821 0.364298 0.569724 Mulliken atomic charges: 1 1 C 0.175176 2 C -0.193141 3 C -0.128316 4 C -0.129197 5 C -0.128999 6 C -0.180629 7 H 0.135439 8 H 0.126378 9 H 0.121007 10 H 0.128934 11 H 0.131605 12 C -0.284111 13 H 0.189236 14 Cl -0.001838 15 C -0.118397 16 H 0.156851 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.175176 2 C -0.057702 3 C -0.001938 4 C -0.008190 5 C -0.000065 6 C -0.049023 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.094875 13 H 0.000000 14 Cl -0.001838 15 C 0.038454 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.137168 2 C -0.083913 3 C 0.025544 4 C -0.061356 5 C -0.001162 6 C -0.075575 7 H 0.025322 8 H 0.006598 9 H 0.006452 10 H 0.009726 11 H 0.028045 12 C 0.385666 13 H 0.030993 14 Cl -0.397694 15 C -0.066525 16 H 0.030710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.137168 2 C -0.058591 3 C 0.032142 4 C -0.054904 5 C 0.008564 6 C -0.047530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.416659 13 H 0.000000 14 Cl -0.397694 15 C -0.035816 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1990.1762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2178 Y= 0.2910 Z= 0.0000 Tot= 1.2521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1351 YY= -52.6370 ZZ= -63.0417 XY= -0.6056 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5305 YY= 5.9676 ZZ= -4.4371 XY= -0.6056 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5504 YYY= 0.7983 ZZZ= 0.0001 XYY= -1.4635 XXY= -0.1164 XXZ= 0.0006 XZZ= -10.1421 YZZ= -0.0392 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2149.4400 YYYY= -318.1967 ZZZZ= -66.0680 XXXY= 10.0950 XXXZ= 0.0033 YYYX= -1.4420 YYYZ= 0.0004 ZZZX= -0.0003 ZZZY= 0.0003 XXYY= -405.6734 XXZZ= -406.4338 YYZZ= -74.2486 XXYZ= 0.0003 YYXZ= -0.0001 ZZXY= 0.0427 N-N= 4.351359815454D+02 E-N=-2.678912199092D+03 KE= 7.647741627912D+02 Exact polarizability: 165.751 -3.436 90.843 0.000 0.001 32.321 Approx polarizability: 247.462 -12.070 156.580 0.000 0.001 48.784 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660770 0.000017706 -0.000000039 2 6 0.000350063 -0.000086041 -0.000000179 3 6 -0.000168077 0.000280615 0.000000135 4 6 -0.000027298 0.000059272 -0.000000039 5 6 0.000096163 -0.000271692 -0.000000178 6 6 0.000195976 0.000165868 0.000000219 7 1 -0.000066154 0.000108362 -0.000000030 8 1 0.000053367 -0.000195490 -0.000000101 9 1 0.000249643 0.000058740 0.000000100 10 1 -0.000040636 0.000154220 0.000000087 11 1 -0.000003104 -0.000143745 -0.000000216 12 6 -0.002193410 -0.000516658 -0.000000136 13 1 0.000108435 0.000159477 0.000000062 14 17 0.001947195 0.000520821 -0.000000037 15 6 0.000201215 -0.000418463 0.000000339 16 1 -0.000042610 0.000107008 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193410 RMS 0.000465543 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.246911398 A.U. after 11 cycles Convg = 0.6270D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10932719D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 95.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55589 -10.24947 -10.21037 -10.20701 -10.19480 Alpha occ. eigenvalues -- -10.19401 -10.19236 -10.19135 -10.19080 -9.47238 Alpha occ. eigenvalues -- -7.23614 -7.22681 -7.22633 -0.87913 -0.85695 Alpha occ. eigenvalues -- -0.78580 -0.74744 -0.71851 -0.62480 -0.60381 Alpha occ. eigenvalues -- -0.56854 -0.52347 -0.47759 -0.46881 -0.44626 Alpha occ. eigenvalues -- -0.42551 -0.42088 -0.39215 -0.38370 -0.36041 Alpha occ. eigenvalues -- -0.35248 -0.34364 -0.31741 -0.29355 -0.25292 Alpha occ. eigenvalues -- -0.22419 Alpha virt. eigenvalues -- -0.04146 -0.00136 0.02900 0.05140 0.09511 Alpha virt. eigenvalues -- 0.10148 0.14375 0.16005 0.17056 0.17212 Alpha virt. eigenvalues -- 0.19465 0.21036 0.25833 0.28463 0.30261 Alpha virt. eigenvalues -- 0.32627 0.34962 0.36717 0.39523 0.42722 Alpha virt. eigenvalues -- 0.44224 0.44506 0.47471 0.51197 0.53797 Alpha virt. eigenvalues -- 0.54812 0.54953 0.55984 0.56972 0.58425 Alpha virt. eigenvalues -- 0.58469 0.59641 0.61115 0.61633 0.62088 Alpha virt. eigenvalues -- 0.64438 0.64847 0.67821 0.71351 0.76941 Alpha virt. eigenvalues -- 0.77685 0.82461 0.83143 0.83552 0.84532 Alpha virt. eigenvalues -- 0.85064 0.86055 0.86884 0.87300 0.90520 Alpha virt. eigenvalues -- 0.91954 0.93238 0.94720 0.98340 1.00224 Alpha virt. eigenvalues -- 1.02048 1.06374 1.06773 1.09152 1.14284 Alpha virt. eigenvalues -- 1.17287 1.19077 1.23662 1.25141 1.30082 Alpha virt. eigenvalues -- 1.33853 1.42778 1.43634 1.45850 1.46105 Alpha virt. eigenvalues -- 1.49073 1.50592 1.51469 1.51758 1.70803 Alpha virt. eigenvalues -- 1.74962 1.78280 1.81083 1.89386 1.90642 Alpha virt. eigenvalues -- 1.94291 1.96772 1.98260 2.00416 2.04619 Alpha virt. eigenvalues -- 2.09266 2.13548 2.14985 2.16242 2.18894 Alpha virt. eigenvalues -- 2.21502 2.26059 2.30862 2.32540 2.37910 Alpha virt. eigenvalues -- 2.48628 2.52428 2.58433 2.59661 2.64934 Alpha virt. eigenvalues -- 2.65591 2.74239 2.74904 2.76834 2.86440 Alpha virt. eigenvalues -- 2.94475 3.15741 3.41416 4.04823 4.08614 Alpha virt. eigenvalues -- 4.10700 4.11632 4.21532 4.31804 4.32782 Alpha virt. eigenvalues -- 4.42941 4.70977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584306 0.514440 -0.011623 -0.034411 -0.010452 0.526463 2 C 0.514440 5.033945 0.505943 -0.033587 -0.048046 -0.057968 3 C -0.011623 0.505943 4.868698 0.547952 -0.024648 -0.043664 4 C -0.034411 -0.033587 0.547952 4.851071 0.542516 -0.036522 5 C -0.010452 -0.048046 -0.024648 0.542516 4.862452 0.523915 6 C 0.526463 -0.057968 -0.043664 -0.036522 0.523915 5.015584 7 H -0.047040 0.355111 -0.044045 0.004778 0.000315 0.005944 8 H 0.003376 -0.038631 0.359249 -0.040732 0.004496 0.000815 9 H 0.000673 0.004567 -0.041053 0.361075 -0.041437 0.004668 10 H 0.003216 0.000856 0.004484 -0.040786 0.358824 -0.039006 11 H -0.039833 0.006323 0.000223 0.004935 -0.046325 0.350383 12 C -0.005579 0.006957 -0.000346 0.000039 0.000006 -0.015442 13 H -0.009444 -0.000055 0.000009 -0.000003 0.000055 0.004031 14 Cl 0.003408 -0.000140 0.000002 0.000000 0.000001 0.000191 15 C 0.381254 -0.045944 0.006886 0.000343 0.007313 -0.063964 16 H -0.032303 -0.010471 0.000379 -0.000007 -0.000137 0.005985 7 8 9 10 11 12 1 C -0.047040 0.003376 0.000673 0.003216 -0.039833 -0.005579 2 C 0.355111 -0.038631 0.004567 0.000856 0.006323 0.006957 3 C -0.044045 0.359249 -0.041053 0.004484 0.000223 -0.000346 4 C 0.004778 -0.040732 0.361075 -0.040786 0.004935 0.000039 5 C 0.000315 0.004496 -0.041437 0.358824 -0.046325 0.000006 6 C 0.005944 0.000815 0.004668 -0.039006 0.350383 -0.015442 7 H 0.601548 -0.005520 -0.000174 0.000017 -0.000173 0.000344 8 H -0.005520 0.579267 -0.005206 -0.000181 0.000016 0.000002 9 H -0.000174 -0.005206 0.575371 -0.005193 -0.000175 0.000000 10 H 0.000017 -0.000181 -0.005193 0.583338 -0.005599 0.000001 11 H -0.000173 0.000016 -0.000175 -0.005599 0.611422 0.005518 12 C 0.000344 0.000002 0.000000 0.000001 0.005518 5.214583 13 H 0.000003 0.000000 0.000000 0.000001 0.004546 0.359897 14 Cl -0.000012 0.000000 0.000000 0.000000 -0.000052 0.231248 15 C -0.010091 -0.000166 0.000005 -0.000180 -0.014845 0.556525 16 H 0.007157 -0.000010 0.000000 0.000002 -0.000067 -0.066754 13 14 15 16 1 C -0.009444 0.003408 0.381254 -0.032303 2 C -0.000055 -0.000140 -0.045944 -0.010471 3 C 0.000009 0.000002 0.006886 0.000379 4 C -0.000003 0.000000 0.000343 -0.000007 5 C 0.000055 0.000001 0.007313 -0.000137 6 C 0.004031 0.000191 -0.063964 0.005985 7 H 0.000003 -0.000012 -0.010091 0.007157 8 H 0.000000 0.000000 -0.000166 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000001 0.000000 -0.000180 0.000002 11 H 0.004546 -0.000052 -0.014845 -0.000067 12 C 0.359897 0.231248 0.556525 -0.066754 13 H 0.529733 -0.050959 -0.029804 0.005090 14 Cl -0.050959 16.920366 -0.062291 -0.002045 15 C -0.029804 -0.062291 5.024329 0.363091 16 H 0.005090 -0.002045 0.363091 0.578548 Mulliken atomic charges: 1 1 C 0.173548 2 C -0.193299 3 C -0.128445 4 C -0.126661 5 C -0.128848 6 C -0.181413 7 H 0.131837 8 H 0.143225 9 H 0.146880 10 H 0.140206 11 H 0.123701 12 C -0.286998 13 H 0.186901 14 Cl -0.039715 15 C -0.112462 16 H 0.151543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.173548 2 C -0.061462 3 C 0.014780 4 C 0.020219 5 C 0.011358 6 C -0.057712 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.100097 13 H 0.000000 14 Cl -0.039715 15 C 0.039081 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.052330 2 C -0.053538 3 C 0.006954 4 C -0.034016 5 C -0.022139 6 C -0.053703 7 H 0.022131 8 H 0.021192 9 H 0.028846 10 H 0.019327 11 H 0.021987 12 C 0.327175 13 H 0.028771 14 Cl -0.426579 15 C 0.032616 16 H 0.028646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052330 2 C -0.031407 3 C 0.028146 4 C -0.005171 5 C -0.002812 6 C -0.031715 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.355946 13 H 0.000000 14 Cl -0.426579 15 C 0.061262 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.5659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8018 Y= 0.2577 Z= 0.0000 Tot= 2.8136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5043 YY= -52.4287 ZZ= -63.0599 XY= -0.5478 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1733 YY= 5.9022 ZZ= -4.7289 XY= -0.5478 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4536 YYY= 0.8090 ZZZ= 0.0001 XYY= 0.8619 XXY= 0.0758 XXZ= 0.0007 XZZ= -9.0490 YZZ= -0.0816 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2141.3473 YYYY= -316.5952 ZZZZ= -66.1249 XXXY= 9.9782 XXXZ= 0.0039 YYYX= -1.4126 YYYZ= 0.0003 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -401.2063 XXZZ= -406.2812 YYZZ= -74.1437 XXYZ= 0.0003 YYXZ= -0.0001 ZZXY= 0.1231 N-N= 4.351359815454D+02 E-N=-2.678996502166D+03 KE= 7.647773760408D+02 Exact polarizability: 164.230 -3.486 90.736 0.000 0.001 32.326 Approx polarizability: 244.727 -12.158 156.521 0.000 0.001 48.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430409 -0.000053530 -0.000000170 2 6 -0.000268874 0.000031280 -0.000000212 3 6 0.000125277 -0.000308555 0.000000211 4 6 0.000069026 -0.000061268 -0.000000030 5 6 -0.000158825 0.000296297 -0.000000196 6 6 -0.000132262 -0.000094760 0.000000280 7 1 0.000065364 -0.000110072 -0.000000045 8 1 -0.000032790 0.000183170 -0.000000123 9 1 -0.000200098 -0.000050498 0.000000079 10 1 0.000048130 -0.000144543 0.000000081 11 1 -0.000006020 0.000147618 -0.000000249 12 6 0.002058869 0.000605930 -0.000000010 13 1 -0.000116989 -0.000157002 0.000000023 14 17 -0.001975147 -0.000517984 -0.000000163 15 6 0.000046433 0.000350150 0.000000533 16 1 0.000047497 -0.000116231 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058869 RMS 0.000447526 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.245079944 A.U. after 10 cycles Convg = 0.4860D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10872560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 95.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54931 -10.24761 -10.20983 -10.20739 -10.19950 Alpha occ. eigenvalues -- -10.19890 -10.19709 -10.19635 -10.19550 -9.46571 Alpha occ. eigenvalues -- -7.22957 -7.22013 -7.21958 -0.87538 -0.85913 Alpha occ. eigenvalues -- -0.78672 -0.75194 -0.71939 -0.62688 -0.60780 Alpha occ. eigenvalues -- -0.56896 -0.52670 -0.47897 -0.47039 -0.44875 Alpha occ. eigenvalues -- -0.42832 -0.42374 -0.39157 -0.38440 -0.35822 Alpha occ. eigenvalues -- -0.35615 -0.34783 -0.31083 -0.29373 -0.25756 Alpha occ. eigenvalues -- -0.22473 Alpha virt. eigenvalues -- -0.04255 -0.00608 0.03414 0.04983 0.09008 Alpha virt. eigenvalues -- 0.09978 0.14083 0.15433 0.16668 0.16855 Alpha virt. eigenvalues -- 0.19226 0.20603 0.25631 0.28276 0.29688 Alpha virt. eigenvalues -- 0.32351 0.34998 0.36956 0.40101 0.42860 Alpha virt. eigenvalues -- 0.44860 0.45038 0.47805 0.50966 0.53776 Alpha virt. eigenvalues -- 0.54385 0.54812 0.55681 0.56589 0.58113 Alpha virt. eigenvalues -- 0.58214 0.59102 0.60793 0.60965 0.61637 Alpha virt. eigenvalues -- 0.64417 0.64532 0.67461 0.71167 0.76589 Alpha virt. eigenvalues -- 0.77956 0.82135 0.83031 0.83142 0.84538 Alpha virt. eigenvalues -- 0.84713 0.86712 0.87065 0.87934 0.90182 Alpha virt. eigenvalues -- 0.91588 0.92827 0.94342 0.98325 1.00108 Alpha virt. eigenvalues -- 1.01839 1.06221 1.06994 1.09233 1.13931 Alpha virt. eigenvalues -- 1.16930 1.18643 1.23756 1.24711 1.30016 Alpha virt. eigenvalues -- 1.33894 1.42337 1.43369 1.45336 1.45864 Alpha virt. eigenvalues -- 1.48564 1.50214 1.51375 1.51611 1.70984 Alpha virt. eigenvalues -- 1.74725 1.78045 1.80692 1.88910 1.90124 Alpha virt. eigenvalues -- 1.94240 1.96471 1.98037 2.00415 2.04201 Alpha virt. eigenvalues -- 2.09239 2.13133 2.14610 2.15873 2.18591 Alpha virt. eigenvalues -- 2.21441 2.25694 2.30411 2.32229 2.37932 Alpha virt. eigenvalues -- 2.48593 2.52157 2.58015 2.59435 2.64690 Alpha virt. eigenvalues -- 2.65169 2.73814 2.74475 2.76472 2.86144 Alpha virt. eigenvalues -- 2.94239 3.15574 3.40986 4.05002 4.08244 Alpha virt. eigenvalues -- 4.10402 4.11215 4.21485 4.31976 4.32624 Alpha virt. eigenvalues -- 4.42694 4.70627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581638 0.514851 -0.011720 -0.034235 -0.010419 0.526554 2 C 0.514851 5.030493 0.505400 -0.033914 -0.048167 -0.058183 3 C -0.011720 0.505400 4.868481 0.548116 -0.024171 -0.043509 4 C -0.034235 -0.033914 0.548116 4.857583 0.542729 -0.036469 5 C -0.010419 -0.048167 -0.024171 0.542729 4.868502 0.523973 6 C 0.526554 -0.058183 -0.043509 -0.036469 0.523973 5.016030 7 H -0.045120 0.356863 -0.043147 0.004652 0.000364 0.005810 8 H 0.003313 -0.037095 0.359133 -0.041966 0.004484 0.000832 9 H 0.000661 0.004693 -0.041740 0.359266 -0.043855 0.004801 10 H 0.003342 0.000840 0.004626 -0.043163 0.356434 -0.040153 11 H -0.038409 0.006465 0.000208 0.004990 -0.048423 0.349312 12 C -0.004634 0.006849 -0.000358 0.000039 -0.000002 -0.015623 13 H -0.009250 -0.000054 0.000008 -0.000003 0.000055 0.003774 14 Cl 0.003403 -0.000134 0.000001 0.000000 0.000001 0.000190 15 C 0.380464 -0.045973 0.006833 0.000399 0.007248 -0.062750 16 H -0.033077 -0.009965 0.000401 -0.000009 -0.000132 0.005828 7 8 9 10 11 12 1 C -0.045120 0.003313 0.000661 0.003342 -0.038409 -0.004634 2 C 0.356863 -0.037095 0.004693 0.000840 0.006465 0.006849 3 C -0.043147 0.359133 -0.041740 0.004626 0.000208 -0.000358 4 C 0.004652 -0.041966 0.359266 -0.043163 0.004990 0.000039 5 C 0.000364 0.004484 -0.043855 0.356434 -0.048423 -0.000002 6 C 0.005810 0.000832 0.004801 -0.040153 0.349312 -0.015623 7 H 0.584742 -0.005353 -0.000175 0.000017 -0.000170 0.000349 8 H -0.005353 0.578559 -0.005341 -0.000186 0.000017 0.000002 9 H -0.000175 -0.005341 0.594959 -0.005510 -0.000180 0.000000 10 H 0.000017 -0.000186 -0.005510 0.605706 -0.005825 0.000002 11 H -0.000170 0.000017 -0.000180 -0.005825 0.617406 0.005709 12 C 0.000349 0.000002 0.000000 0.000002 0.005709 5.209582 13 H 0.000004 0.000000 0.000000 0.000002 0.004595 0.359342 14 Cl -0.000011 0.000000 0.000000 0.000000 -0.000058 0.238420 15 C -0.009538 -0.000165 0.000005 -0.000185 -0.014947 0.551623 16 H 0.006774 -0.000010 0.000000 0.000002 -0.000065 -0.063448 13 14 15 16 1 C -0.009250 0.003403 0.380464 -0.033077 2 C -0.000054 -0.000134 -0.045973 -0.009965 3 C 0.000008 0.000001 0.006833 0.000401 4 C -0.000003 0.000000 0.000399 -0.000009 5 C 0.000055 0.000001 0.007248 -0.000132 6 C 0.003774 0.000190 -0.062750 0.005828 7 H 0.000004 -0.000011 -0.009538 0.006774 8 H 0.000000 0.000000 -0.000165 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000002 0.000000 -0.000185 0.000002 11 H 0.004595 -0.000058 -0.014947 -0.000065 12 C 0.359342 0.238420 0.551623 -0.063448 13 H 0.541033 -0.051079 -0.033549 0.005057 14 Cl -0.051079 16.892644 -0.062571 -0.002065 15 C -0.033549 -0.062571 5.031636 0.364990 16 H 0.005057 -0.002065 0.364990 0.563293 Mulliken atomic charges: 1 1 C 0.172638 2 C -0.192968 3 C -0.128562 4 C -0.128014 5 C -0.128621 6 C -0.180416 7 H 0.143939 8 H 0.143777 9 H 0.132416 10 H 0.124051 11 H 0.119377 12 C -0.287850 13 H 0.180066 14 Cl -0.018740 15 C -0.113520 16 H 0.162426 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172638 2 C -0.049029 3 C 0.015216 4 C 0.004402 5 C -0.004570 6 C -0.061039 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.107784 13 H 0.000000 14 Cl -0.018740 15 C 0.048905 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.095069 2 C -0.069392 3 C 0.019748 4 C -0.047289 5 C -0.015166 6 C -0.064745 7 H 0.031210 8 H 0.021467 9 H 0.016313 10 H 0.005855 11 H 0.019656 12 C 0.353210 13 H 0.023805 14 Cl -0.410541 15 C -0.014490 16 H 0.035287 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095069 2 C -0.038182 3 C 0.041215 4 C -0.030975 5 C -0.009311 6 C -0.045088 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.377016 13 H 0.000000 14 Cl -0.410541 15 C 0.020797 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0282 Y= -0.1616 Z= 0.0000 Tot= 2.0346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8298 YY= -52.5312 ZZ= -63.0499 XY= -0.9910 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3595 YY= 5.9391 ZZ= -4.5796 XY= -0.9910 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5646 YYY= -1.3936 ZZZ= 0.0001 XYY= -0.2842 XXY= -2.4845 XXZ= 0.0007 XZZ= -9.5769 YZZ= -0.2989 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2144.8035 YYYY= -317.4479 ZZZZ= -66.0938 XXXY= 5.9679 XXXZ= 0.0037 YYYX= -4.3963 YYYZ= 0.0004 ZZZX= -0.0002 ZZZY= 0.0003 XXYY= -403.5158 XXZZ= -406.3866 YYZZ= -74.1925 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= -0.1773 N-N= 4.351359815454D+02 E-N=-2.678953559437D+03 KE= 7.647756008302D+02 Exact polarizability: 164.866 -3.417 90.784 0.000 0.001 32.323 Approx polarizability: 245.845 -12.138 156.573 0.000 0.001 48.779 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021301 0.000131746 -0.000000094 2 6 -0.000172235 -0.000172852 -0.000000195 3 6 0.000221866 -0.000135697 0.000000189 4 6 -0.000057812 0.000109481 -0.000000035 5 6 -0.000128150 -0.000254820 -0.000000177 6 6 0.000150230 -0.000028377 0.000000254 7 1 0.000152612 0.000126170 -0.000000039 8 1 -0.000149627 0.000080163 -0.000000120 9 1 0.000049057 -0.000107562 0.000000089 10 1 0.000105715 0.000190695 0.000000076 11 1 -0.000189250 0.000065534 -0.000000241 12 6 -0.000094769 -0.000223961 -0.000000143 13 1 0.000136229 0.000047045 0.000000084 14 17 -0.000025859 0.000229949 -0.000000090 15 6 -0.000026988 -0.000145180 0.000000422 16 1 0.000007681 0.000087667 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254820 RMS 0.000111590 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.245488044 A.U. after 10 cycles Convg = 0.4737D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10898020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54968 -10.24738 -10.21001 -10.20833 -10.19872 Alpha occ. eigenvalues -- -10.19777 -10.19688 -10.19639 -10.19567 -9.46612 Alpha occ. eigenvalues -- -7.22996 -7.22055 -7.21999 -0.87558 -0.85903 Alpha occ. eigenvalues -- -0.78685 -0.75164 -0.71944 -0.62656 -0.60757 Alpha occ. eigenvalues -- -0.56888 -0.52616 -0.47879 -0.47058 -0.44834 Alpha occ. eigenvalues -- -0.42813 -0.42379 -0.39224 -0.38444 -0.35827 Alpha occ. eigenvalues -- -0.35601 -0.34758 -0.31107 -0.29390 -0.25728 Alpha occ. eigenvalues -- -0.22468 Alpha virt. eigenvalues -- -0.04228 -0.00579 0.03382 0.04960 0.09314 Alpha virt. eigenvalues -- 0.09907 0.14154 0.15352 0.16663 0.16684 Alpha virt. eigenvalues -- 0.18815 0.21156 0.25598 0.28210 0.29769 Alpha virt. eigenvalues -- 0.32383 0.34954 0.36884 0.40257 0.42869 Alpha virt. eigenvalues -- 0.44752 0.44966 0.47817 0.50996 0.53788 Alpha virt. eigenvalues -- 0.54411 0.54840 0.55655 0.56632 0.58095 Alpha virt. eigenvalues -- 0.58145 0.59168 0.60850 0.61062 0.61627 Alpha virt. eigenvalues -- 0.64393 0.64474 0.67578 0.71026 0.76613 Alpha virt. eigenvalues -- 0.78029 0.82276 0.82885 0.83198 0.84483 Alpha virt. eigenvalues -- 0.84738 0.86684 0.86730 0.87896 0.90230 Alpha virt. eigenvalues -- 0.91900 0.93106 0.94143 0.98094 1.00299 Alpha virt. eigenvalues -- 1.01872 1.06227 1.07034 1.09229 1.13951 Alpha virt. eigenvalues -- 1.17004 1.18724 1.23691 1.24741 1.29985 Alpha virt. eigenvalues -- 1.33772 1.42368 1.43359 1.45393 1.45860 Alpha virt. eigenvalues -- 1.48589 1.50254 1.51407 1.51623 1.71004 Alpha virt. eigenvalues -- 1.74722 1.78052 1.80693 1.88938 1.90169 Alpha virt. eigenvalues -- 1.94193 1.96503 1.98025 2.00407 2.04218 Alpha virt. eigenvalues -- 2.09223 2.13166 2.14655 2.15915 2.18668 Alpha virt. eigenvalues -- 2.21493 2.25669 2.30437 2.32250 2.37795 Alpha virt. eigenvalues -- 2.48565 2.52246 2.58100 2.59419 2.64700 Alpha virt. eigenvalues -- 2.65196 2.73837 2.74496 2.76492 2.86133 Alpha virt. eigenvalues -- 2.94231 3.15568 3.41010 4.05008 4.08247 Alpha virt. eigenvalues -- 4.10432 4.11253 4.21452 4.31984 4.32626 Alpha virt. eigenvalues -- 4.42696 4.70634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581625 0.515901 -0.011219 -0.034374 -0.010596 0.525966 2 C 0.515901 5.037243 0.505453 -0.033494 -0.047969 -0.058243 3 C -0.011219 0.505453 4.875619 0.548007 -0.024278 -0.043852 4 C -0.034374 -0.033494 0.548007 4.856135 0.543073 -0.036913 5 C -0.010596 -0.047969 -0.024278 0.543073 4.859891 0.523938 6 C 0.525966 -0.058243 -0.043852 -0.036913 0.523938 5.012360 7 H -0.045826 0.353257 -0.046589 0.004871 0.000283 0.006171 8 H 0.003507 -0.040308 0.356767 -0.042846 0.004652 0.000795 9 H 0.000670 0.004665 -0.043413 0.359717 -0.041443 0.004763 10 H 0.003125 0.000880 0.004435 -0.041413 0.359246 -0.037134 11 H -0.038569 0.006162 0.000281 0.004807 -0.044819 0.352242 12 C -0.004969 0.006828 -0.000342 0.000036 0.000015 -0.014971 13 H -0.009111 -0.000053 0.000009 -0.000003 0.000062 0.003923 14 Cl 0.003578 -0.000141 0.000001 0.000000 0.000001 0.000187 15 C 0.378241 -0.046107 0.006923 0.000374 0.007249 -0.063670 16 H -0.033996 -0.010699 0.000385 -0.000007 -0.000142 0.006000 7 8 9 10 11 12 1 C -0.045826 0.003507 0.000670 0.003125 -0.038569 -0.004969 2 C 0.353257 -0.040308 0.004665 0.000880 0.006162 0.006828 3 C -0.046589 0.356767 -0.043413 0.004435 0.000281 -0.000342 4 C 0.004871 -0.042846 0.359717 -0.041413 0.004807 0.000036 5 C 0.000283 0.004652 -0.041443 0.359246 -0.044819 0.000015 6 C 0.006171 0.000795 0.004763 -0.037134 0.352242 -0.014971 7 H 0.613594 -0.005793 -0.000179 0.000017 -0.000171 0.000320 8 H -0.005793 0.603264 -0.005509 -0.000185 0.000017 0.000002 9 H -0.000179 -0.005509 0.590448 -0.005248 -0.000176 0.000000 10 H 0.000017 -0.000185 -0.005248 0.576853 -0.005390 0.000002 11 H -0.000171 0.000017 -0.000176 -0.005390 0.594121 0.005618 12 C 0.000320 0.000002 0.000000 0.000002 0.005618 5.201166 13 H 0.000003 0.000000 0.000000 0.000001 0.004481 0.360886 14 Cl -0.000012 0.000000 0.000000 0.000000 -0.000052 0.236680 15 C -0.010469 -0.000171 0.000005 -0.000178 -0.014367 0.557184 16 H 0.007328 -0.000010 0.000000 0.000002 -0.000056 -0.065408 13 14 15 16 1 C -0.009111 0.003578 0.378241 -0.033996 2 C -0.000053 -0.000141 -0.046107 -0.010699 3 C 0.000009 0.000001 0.006923 0.000385 4 C -0.000003 0.000000 0.000374 -0.000007 5 C 0.000062 0.000001 0.007249 -0.000142 6 C 0.003923 0.000187 -0.063670 0.006000 7 H 0.000003 -0.000012 -0.010469 0.007328 8 H 0.000000 0.000000 -0.000171 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000001 0.000000 -0.000178 0.000002 11 H 0.004481 -0.000052 -0.014367 -0.000056 12 C 0.360886 0.236680 0.557184 -0.065408 13 H 0.519380 -0.049028 -0.031576 0.005045 14 Cl -0.049028 16.896500 -0.062923 -0.001794 15 C -0.031576 -0.062923 5.034404 0.362287 16 H 0.005045 -0.001794 0.362287 0.585156 Mulliken atomic charges: 1 1 C 0.176049 2 C -0.193373 3 C -0.128188 4 C -0.127971 5 C -0.129163 6 C -0.181563 7 H 0.123194 8 H 0.125817 9 H 0.135700 10 H 0.144987 11 H 0.135872 12 C -0.283048 13 H 0.195980 14 Cl -0.022998 15 C -0.117206 16 H 0.145910 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176049 2 C -0.070179 3 C -0.002370 4 C 0.007729 5 C 0.015824 6 C -0.045691 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.087068 13 H 0.000000 14 Cl -0.022998 15 C 0.028704 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.093841 2 C -0.067926 3 C 0.012510 4 C -0.047790 5 C -0.008358 6 C -0.064346 7 H 0.016169 8 H 0.006313 9 H 0.019144 10 H 0.023114 11 H 0.030360 12 C 0.359150 13 H 0.035863 14 Cl -0.413351 15 C -0.018686 16 H 0.023991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093841 2 C -0.051756 3 C 0.018823 4 C -0.028645 5 C 0.014757 6 C -0.033986 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.395014 13 H 0.000000 14 Cl -0.413351 15 C 0.005305 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.8672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9948 Y= 0.7106 Z= 0.0000 Tot= 2.1176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8088 YY= -52.5381 ZZ= -63.0513 XY= -0.1632 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3427 YY= 5.9280 ZZ= -4.5852 XY= -0.1632 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5135 YYY= 3.0010 ZZZ= 0.0001 XYY= -0.3199 XXY= 2.4449 XXZ= 0.0006 XZZ= -9.6110 YZZ= 0.1783 YYZ= 0.0001 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2145.7776 YYYY= -317.3963 ZZZZ= -66.0979 XXXY= 14.1148 XXXZ= 0.0035 YYYX= 1.5347 YYYZ= 0.0003 ZZZX= -0.0003 ZZZY= 0.0002 XXYY= -403.3751 XXZZ= -406.3305 YYZZ= -74.2004 XXYZ= 0.0003 YYXZ= -0.0002 ZZXY= 0.3416 N-N= 4.351359815454D+02 E-N=-2.678955463155D+03 KE= 7.647760626435D+02 Exact polarizability: 164.817 -3.524 90.805 0.000 0.001 32.324 Approx polarizability: 245.713 -12.132 156.571 0.000 0.001 48.783 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021915 -0.000137590 -0.000000109 2 6 0.000164415 0.000173574 -0.000000194 3 6 -0.000211224 0.000142645 0.000000158 4 6 0.000063146 -0.000112140 -0.000000034 5 6 0.000128721 0.000254768 -0.000000195 6 6 -0.000156815 0.000031136 0.000000241 7 1 -0.000157842 -0.000156977 -0.000000036 8 1 0.000162019 -0.000101440 -0.000000104 9 1 -0.000047636 0.000112312 0.000000090 10 1 -0.000098415 -0.000156564 0.000000092 11 1 0.000179748 -0.000046585 -0.000000224 12 6 0.000080596 0.000213374 -0.000000014 13 1 -0.000133798 -0.000024755 0.000000003 14 17 0.000029324 -0.000234775 -0.000000110 15 6 0.000031130 0.000154156 0.000000462 16 1 -0.000011453 -0.000111139 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254768 RMS 0.000111666 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.245179577 A.U. after 8 cycles Convg = 0.2428D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10887537D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 95.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54949 -10.24749 -10.20991 -10.20785 -10.19816 Alpha occ. eigenvalues -- -10.19754 -10.19742 -10.19685 -10.19636 -9.46591 Alpha occ. eigenvalues -- -7.22976 -7.22034 -7.21978 -0.87547 -0.85906 Alpha occ. eigenvalues -- -0.78677 -0.75178 -0.71941 -0.62671 -0.60767 Alpha occ. eigenvalues -- -0.56890 -0.52640 -0.47887 -0.47047 -0.44852 Alpha occ. eigenvalues -- -0.42824 -0.42375 -0.39192 -0.38440 -0.35823 Alpha occ. eigenvalues -- -0.35609 -0.34774 -0.31094 -0.29380 -0.25742 Alpha occ. eigenvalues -- -0.22470 Alpha virt. eigenvalues -- -0.04241 -0.00592 0.03402 0.04971 0.09235 Alpha virt. eigenvalues -- 0.09911 0.14127 0.15412 0.16675 0.16721 Alpha virt. eigenvalues -- 0.19021 0.20860 0.25619 0.28244 0.29724 Alpha virt. eigenvalues -- 0.32365 0.34974 0.36920 0.40176 0.42864 Alpha virt. eigenvalues -- 0.44805 0.45009 0.47810 0.50981 0.53781 Alpha virt. eigenvalues -- 0.54398 0.54829 0.55670 0.56617 0.58106 Alpha virt. eigenvalues -- 0.58177 0.59152 0.60795 0.61030 0.61624 Alpha virt. eigenvalues -- 0.64406 0.64504 0.67521 0.71094 0.76598 Alpha virt. eigenvalues -- 0.77997 0.82305 0.82901 0.83155 0.84516 Alpha virt. eigenvalues -- 0.84710 0.86697 0.86896 0.87916 0.90197 Alpha virt. eigenvalues -- 0.91743 0.92967 0.94241 0.98210 1.00206 Alpha virt. eigenvalues -- 1.01854 1.06225 1.07013 1.09232 1.13942 Alpha virt. eigenvalues -- 1.16969 1.18683 1.23721 1.24728 1.30001 Alpha virt. eigenvalues -- 1.33834 1.42355 1.43364 1.45364 1.45864 Alpha virt. eigenvalues -- 1.48577 1.50233 1.51390 1.51618 1.70995 Alpha virt. eigenvalues -- 1.74725 1.78049 1.80694 1.88924 1.90149 Alpha virt. eigenvalues -- 1.94217 1.96487 1.98032 2.00412 2.04209 Alpha virt. eigenvalues -- 2.09232 2.13151 2.14633 2.15895 2.18630 Alpha virt. eigenvalues -- 2.21468 2.25682 2.30425 2.32240 2.37864 Alpha virt. eigenvalues -- 2.48580 2.52202 2.58059 2.59428 2.64696 Alpha virt. eigenvalues -- 2.65183 2.73826 2.74487 2.76483 2.86139 Alpha virt. eigenvalues -- 2.94235 3.15572 3.40999 4.05006 4.08251 Alpha virt. eigenvalues -- 4.10417 4.11232 4.21469 4.31981 4.32626 Alpha virt. eigenvalues -- 4.42695 4.70631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581589 0.515407 -0.011474 -0.034307 -0.010510 0.526305 2 C 0.515407 5.033761 0.505427 -0.033707 -0.048064 -0.058206 3 C -0.011474 0.505427 4.871952 0.548105 -0.024225 -0.043676 4 C -0.034307 -0.033707 0.548105 4.856803 0.542931 -0.036696 5 C -0.010510 -0.048064 -0.024225 0.542931 4.864085 0.523959 6 C 0.526305 -0.058206 -0.043676 -0.036696 0.523959 5.014087 7 H -0.045483 0.355173 -0.044839 0.004760 0.000325 0.005987 8 H 0.003409 -0.038677 0.358028 -0.042409 0.004567 0.000814 9 H 0.000665 0.004679 -0.042583 0.359495 -0.042646 0.004782 10 H 0.003232 0.000860 0.004529 -0.042282 0.357947 -0.038621 11 H -0.038502 0.006311 0.000246 0.004897 -0.046596 0.350849 12 C -0.004807 0.006837 -0.000350 0.000037 0.000006 -0.015294 13 H -0.009178 -0.000054 0.000008 -0.000003 0.000058 0.003849 14 Cl 0.003489 -0.000137 0.000001 0.000000 0.000001 0.000188 15 C 0.379362 -0.046056 0.006877 0.000387 0.007248 -0.063215 16 H -0.033538 -0.010323 0.000393 -0.000008 -0.000137 0.005912 7 8 9 10 11 12 1 C -0.045483 0.003409 0.000665 0.003232 -0.038502 -0.004807 2 C 0.355173 -0.038677 0.004679 0.000860 0.006311 0.006837 3 C -0.044839 0.358028 -0.042583 0.004529 0.000246 -0.000350 4 C 0.004760 -0.042409 0.359495 -0.042282 0.004897 0.000037 5 C 0.000325 0.004567 -0.042646 0.357947 -0.046596 0.000006 6 C 0.005987 0.000814 0.004782 -0.038621 0.350849 -0.015294 7 H 0.598959 -0.005568 -0.000177 0.000017 -0.000171 0.000335 8 H -0.005568 0.590760 -0.005424 -0.000185 0.000017 0.000002 9 H -0.000177 -0.005424 0.592705 -0.005377 -0.000178 0.000000 10 H 0.000017 -0.000185 -0.005377 0.591072 -0.005603 0.000002 11 H -0.000171 0.000017 -0.000178 -0.005603 0.605633 0.005662 12 C 0.000335 0.000002 0.000000 0.000002 0.005662 5.205286 13 H 0.000003 0.000000 0.000000 0.000002 0.004538 0.360186 14 Cl -0.000011 0.000000 0.000000 0.000000 -0.000055 0.237553 15 C -0.009991 -0.000168 0.000005 -0.000182 -0.014653 0.554446 16 H 0.007046 -0.000010 0.000000 0.000002 -0.000060 -0.064415 13 14 15 16 1 C -0.009178 0.003489 0.379362 -0.033538 2 C -0.000054 -0.000137 -0.046056 -0.010323 3 C 0.000008 0.000001 0.006877 0.000393 4 C -0.000003 0.000000 0.000387 -0.000008 5 C 0.000058 0.000001 0.007248 -0.000137 6 C 0.003849 0.000188 -0.063215 0.005912 7 H 0.000003 -0.000011 -0.009991 0.007046 8 H 0.000000 0.000000 -0.000168 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000002 0.000000 -0.000182 0.000002 11 H 0.004538 -0.000055 -0.014653 -0.000060 12 C 0.360186 0.237553 0.554446 -0.064415 13 H 0.530078 -0.050047 -0.032554 0.005051 14 Cl -0.050047 16.894587 -0.062757 -0.001932 15 C -0.032554 -0.062757 5.032944 0.363713 16 H 0.005051 -0.001932 0.363713 0.574092 Mulliken atomic charges: 1 1 C 0.174341 2 C -0.193231 3 C -0.128420 4 C -0.128003 5 C -0.128949 6 C -0.181026 7 H 0.133636 8 H 0.134845 9 H 0.134053 10 H 0.134587 11 H 0.127664 12 C -0.285487 13 H 0.188062 14 Cl -0.020881 15 C -0.115405 16 H 0.154214 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174341 2 C -0.059596 3 C 0.006426 4 C 0.006051 5 C 0.005638 6 C -0.053361 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.097425 13 H 0.000000 14 Cl -0.020881 15 C 0.038809 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094453 2 C -0.068686 3 C 0.016099 4 C -0.047546 5 C -0.011812 6 C -0.064555 7 H 0.023729 8 H 0.013924 9 H 0.017723 10 H 0.014533 11 H 0.025026 12 C 0.356155 13 H 0.029864 14 Cl -0.411966 15 C -0.016601 16 H 0.029661 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094453 2 C -0.044957 3 C 0.030022 4 C -0.029823 5 C 0.002721 6 C -0.039529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.386019 13 H 0.000000 14 Cl -0.411966 15 C 0.013060 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.8695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0116 Y= 0.2744 Z= -0.1552 Tot= 2.0362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8193 YY= -52.5313 ZZ= -63.0506 XY= -0.5771 XZ= -0.0446 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3522 YY= 5.9358 ZZ= -4.5836 XY= -0.5771 XZ= -0.0446 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5445 YYY= 0.8036 ZZZ= -0.1932 XYY= -0.2979 XXY= -0.0198 XXZ= -0.9828 XZZ= -9.5937 YZZ= -0.0603 YYZ= -0.1924 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2145.2877 YYYY= -317.3859 ZZZZ= -66.0962 XXXY= 10.0389 XXXZ= -0.0527 YYYX= -1.4293 YYYZ= -0.0023 ZZZX= -0.0316 ZZZY= 0.0001 XXYY= -403.4259 XXZZ= -406.3592 YYZZ= -74.1948 XXYZ= -0.0267 YYXZ= -0.2267 ZZXY= 0.0822 N-N= 4.351359815454D+02 E-N=-2.678954838852D+03 KE= 7.647758180330D+02 Exact polarizability: 164.843 -3.470 90.790 -0.002 0.000 32.323 Approx polarizability: 245.784 -12.135 156.561 0.006 -0.002 48.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000758 -0.000001146 -0.000125291 2 6 -0.000000785 0.000000230 0.000252915 3 6 0.000001508 0.000001574 0.000194581 4 6 0.000000326 -0.000000606 0.000207057 5 6 -0.000001246 0.000001202 0.000193782 6 6 -0.000000271 0.000001233 0.000231918 7 1 0.000000855 -0.000000545 -0.000210307 8 1 0.000001092 0.000000321 -0.000212873 9 1 0.000000606 0.000001537 -0.000215210 10 1 -0.000000475 0.000001285 -0.000211492 11 1 -0.000001417 0.000000234 -0.000199536 12 6 -0.000003934 -0.000001291 0.000324927 13 1 0.000000434 -0.000000418 -0.000317787 14 17 0.000001333 -0.000001339 0.000142358 15 6 0.000000860 -0.000000948 0.000167501 16 1 0.000000358 -0.000001323 -0.000222543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324927 RMS 0.000127197 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. 153 basis functions, 304 primitive gaussians, 153 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 435.1359815454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-06 NBFU= 153 The nuclear repulsion energy is now 435.1359815454 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) = -769.245179621 A.U. after 7 cycles Convg = 0.9291D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 153 NOA= 36 NOB= 36 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10887536D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 95.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54949 -10.24749 -10.20991 -10.20785 -10.19816 Alpha occ. eigenvalues -- -10.19754 -10.19742 -10.19685 -10.19636 -9.46591 Alpha occ. eigenvalues -- -7.22976 -7.22034 -7.21978 -0.87547 -0.85906 Alpha occ. eigenvalues -- -0.78677 -0.75178 -0.71941 -0.62671 -0.60767 Alpha occ. eigenvalues -- -0.56890 -0.52640 -0.47887 -0.47047 -0.44852 Alpha occ. eigenvalues -- -0.42824 -0.42375 -0.39192 -0.38440 -0.35823 Alpha occ. eigenvalues -- -0.35609 -0.34774 -0.31094 -0.29380 -0.25742 Alpha occ. eigenvalues -- -0.22470 Alpha virt. eigenvalues -- -0.04241 -0.00592 0.03402 0.04971 0.09235 Alpha virt. eigenvalues -- 0.09911 0.14127 0.15412 0.16675 0.16721 Alpha virt. eigenvalues -- 0.19021 0.20860 0.25619 0.28244 0.29724 Alpha virt. eigenvalues -- 0.32365 0.34974 0.36920 0.40176 0.42864 Alpha virt. eigenvalues -- 0.44805 0.45009 0.47810 0.50981 0.53781 Alpha virt. eigenvalues -- 0.54398 0.54829 0.55670 0.56617 0.58106 Alpha virt. eigenvalues -- 0.58177 0.59152 0.60795 0.61030 0.61624 Alpha virt. eigenvalues -- 0.64407 0.64504 0.67521 0.71094 0.76598 Alpha virt. eigenvalues -- 0.77997 0.82305 0.82901 0.83155 0.84516 Alpha virt. eigenvalues -- 0.84710 0.86697 0.86896 0.87916 0.90197 Alpha virt. eigenvalues -- 0.91743 0.92967 0.94242 0.98210 1.00206 Alpha virt. eigenvalues -- 1.01854 1.06225 1.07013 1.09232 1.13942 Alpha virt. eigenvalues -- 1.16969 1.18683 1.23721 1.24728 1.30001 Alpha virt. eigenvalues -- 1.33834 1.42355 1.43364 1.45364 1.45864 Alpha virt. eigenvalues -- 1.48577 1.50233 1.51390 1.51619 1.70995 Alpha virt. eigenvalues -- 1.74725 1.78049 1.80694 1.88924 1.90149 Alpha virt. eigenvalues -- 1.94217 1.96487 1.98032 2.00412 2.04209 Alpha virt. eigenvalues -- 2.09232 2.13151 2.14633 2.15895 2.18630 Alpha virt. eigenvalues -- 2.21468 2.25682 2.30425 2.32240 2.37864 Alpha virt. eigenvalues -- 2.48580 2.52202 2.58059 2.59428 2.64696 Alpha virt. eigenvalues -- 2.65183 2.73826 2.74487 2.76483 2.86139 Alpha virt. eigenvalues -- 2.94235 3.15572 3.40999 4.05006 4.08251 Alpha virt. eigenvalues -- 4.10417 4.11232 4.21469 4.31981 4.32626 Alpha virt. eigenvalues -- 4.42695 4.70631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.581590 0.515407 -0.011474 -0.034307 -0.010510 0.526305 2 C 0.515407 5.033761 0.505427 -0.033707 -0.048064 -0.058207 3 C -0.011474 0.505427 4.871952 0.548105 -0.024225 -0.043676 4 C -0.034307 -0.033707 0.548105 4.856803 0.542931 -0.036696 5 C -0.010510 -0.048064 -0.024225 0.542931 4.864084 0.523959 6 C 0.526305 -0.058207 -0.043676 -0.036696 0.523959 5.014088 7 H -0.045483 0.355173 -0.044839 0.004760 0.000325 0.005987 8 H 0.003409 -0.038677 0.358028 -0.042409 0.004567 0.000814 9 H 0.000665 0.004679 -0.042582 0.359495 -0.042646 0.004782 10 H 0.003232 0.000860 0.004529 -0.042282 0.357947 -0.038621 11 H -0.038502 0.006311 0.000246 0.004897 -0.046596 0.350849 12 C -0.004807 0.006837 -0.000350 0.000037 0.000006 -0.015294 13 H -0.009178 -0.000054 0.000008 -0.000003 0.000058 0.003849 14 Cl 0.003489 -0.000137 0.000001 0.000000 0.000001 0.000188 15 C 0.379362 -0.046056 0.006877 0.000387 0.007248 -0.063215 16 H -0.033538 -0.010323 0.000393 -0.000008 -0.000137 0.005912 7 8 9 10 11 12 1 C -0.045483 0.003409 0.000665 0.003232 -0.038502 -0.004807 2 C 0.355173 -0.038677 0.004679 0.000860 0.006311 0.006837 3 C -0.044839 0.358028 -0.042582 0.004529 0.000246 -0.000350 4 C 0.004760 -0.042409 0.359495 -0.042282 0.004897 0.000037 5 C 0.000325 0.004567 -0.042646 0.357947 -0.046596 0.000006 6 C 0.005987 0.000814 0.004782 -0.038621 0.350849 -0.015294 7 H 0.598958 -0.005568 -0.000177 0.000017 -0.000171 0.000335 8 H -0.005568 0.590759 -0.005424 -0.000185 0.000017 0.000002 9 H -0.000177 -0.005424 0.592704 -0.005377 -0.000178 0.000000 10 H 0.000017 -0.000185 -0.005377 0.591072 -0.005603 0.000002 11 H -0.000171 0.000017 -0.000178 -0.005603 0.605635 0.005663 12 C 0.000335 0.000002 0.000000 0.000002 0.005663 5.205285 13 H 0.000003 0.000000 0.000000 0.000002 0.004538 0.360186 14 Cl -0.000011 0.000000 0.000000 0.000000 -0.000055 0.237553 15 C -0.009991 -0.000168 0.000005 -0.000182 -0.014653 0.554446 16 H 0.007046 -0.000010 0.000000 0.000002 -0.000060 -0.064415 13 14 15 16 1 C -0.009178 0.003489 0.379362 -0.033538 2 C -0.000054 -0.000137 -0.046056 -0.010323 3 C 0.000008 0.000001 0.006877 0.000393 4 C -0.000003 0.000000 0.000387 -0.000008 5 C 0.000058 0.000001 0.007248 -0.000137 6 C 0.003849 0.000188 -0.063215 0.005912 7 H 0.000003 -0.000011 -0.009991 0.007046 8 H 0.000000 0.000000 -0.000168 -0.000010 9 H 0.000000 0.000000 0.000005 0.000000 10 H 0.000002 0.000000 -0.000182 0.000002 11 H 0.004538 -0.000055 -0.014653 -0.000060 12 C 0.360186 0.237553 0.554446 -0.064415 13 H 0.530074 -0.050047 -0.032554 0.005051 14 Cl -0.050047 16.894587 -0.062757 -0.001932 15 C -0.032554 -0.062757 5.032945 0.363713 16 H 0.005051 -0.001932 0.363713 0.574095 Mulliken atomic charges: 1 1 C 0.174341 2 C -0.193232 3 C -0.128420 4 C -0.128002 5 C -0.128949 6 C -0.181026 7 H 0.133636 8 H 0.134846 9 H 0.134054 10 H 0.134587 11 H 0.127663 12 C -0.285487 13 H 0.188065 14 Cl -0.020881 15 C -0.115406 16 H 0.154211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174341 2 C -0.059596 3 C 0.006426 4 C 0.006051 5 C 0.005638 6 C -0.053363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.097422 13 H 0.000000 14 Cl -0.020881 15 C 0.038806 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094453 2 C -0.068686 3 C 0.016099 4 C -0.047546 5 C -0.011812 6 C -0.064555 7 H 0.023729 8 H 0.013924 9 H 0.017724 10 H 0.014533 11 H 0.025025 12 C 0.356156 13 H 0.029865 14 Cl -0.411966 15 C -0.016603 16 H 0.029660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094453 2 C -0.044958 3 C 0.030023 4 C -0.029822 5 C 0.002721 6 C -0.039529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.386022 13 H 0.000000 14 Cl -0.411966 15 C 0.013057 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1989.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0116 Y= 0.2745 Z= 0.1553 Tot= 2.0362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8192 YY= -52.5313 ZZ= -63.0506 XY= -0.5772 XZ= 0.0448 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3522 YY= 5.9358 ZZ= -4.5836 XY= -0.5772 XZ= 0.0448 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.5447 YYY= 0.8036 ZZZ= 0.1933 XYY= -0.2979 XXY= -0.0198 XXZ= 0.9841 XZZ= -9.5937 YZZ= -0.0603 YYZ= 0.1925 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2145.2864 YYYY= -317.3859 ZZZZ= -66.0962 XXXY= 10.0386 XXXZ= 0.0599 YYYX= -1.4295 YYYZ= 0.0030 ZZZX= 0.0310 ZZZY= 0.0004 XXYY= -403.4258 XXZZ= -406.3591 YYZZ= -74.1948 XXYZ= 0.0273 YYXZ= 0.2266 ZZXY= 0.0821 N-N= 4.351359815454D+02 E-N=-2.678954844198D+03 KE= 7.647758187123D+02 Exact polarizability: 164.843 -3.470 90.790 0.003 0.001 32.323 Approx polarizability: 245.784 -12.135 156.561 -0.005 0.004 48.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000693 -0.000001131 0.000125080 2 6 -0.000000761 0.000000149 -0.000253306 3 6 0.000001598 0.000001553 -0.000194237 4 6 0.000000376 -0.000000578 -0.000207132 5 6 -0.000001217 0.000001204 -0.000194158 6 6 -0.000000225 0.000001255 -0.000231425 7 1 0.000000837 -0.000000550 0.000210236 8 1 0.000001067 0.000000338 0.000212654 9 1 0.000000570 0.000001534 0.000215394 10 1 -0.000000487 0.000001280 0.000211665 11 1 -0.000001443 0.000000247 0.000199074 12 6 -0.000004003 -0.000001126 -0.000325082 13 1 0.000000421 -0.000000495 0.000317873 14 17 0.000001369 -0.000001359 -0.000142557 15 6 0.000000852 -0.000000922 -0.000166622 16 1 0.000000353 -0.000001397 0.000222544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325082 RMS 0.000127175 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.6377244820D-03 Isotropic polarizability= 96.00 Bohr**3. 1 2 3 1 0.164893D+03 2 -0.346859D+01 0.907912D+02 3 0.296681D-03 0.735187D-03 0.323232D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3887804487D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 8.6308596892D-03 Max difference in off-diagonal hyperpolarizabilities= 8.5635384691D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.402545D+03 K= 2 block: 1 2 1 0.130868D+02 2 0.282550D+02 -0.567776D+01 K= 3 block: 1 2 3 1 0.202537D-02 2 -0.234584D-02 0.892881D-04 3 -0.136775D+01 -0.389439D+00 -0.801867D-04 Full mass-weighted force constant matrix: Low frequencies --- -6.5013 -4.1084 -0.0037 -0.0035 -0.0032 4.5421 Low frequencies --- 20.1182 110.0037 130.3417 Diagonal vibrational polarizability: 6.6269356 1.1510657 16.1320701 Diagonal vibrational hyperpolarizability: -6.5003004 6.3342465 0.5101410 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 -- 20.0914 110.0009 130.3408 Red. masses -- 2.4358 4.2722 5.6393 Frc consts -- 0.0006 0.0305 0.0564 IR Inten -- 0.1716 0.0349 0.6682 Raman Activ -- 1.5799 2.5988 0.7950 Depolar (P) -- 0.7500 0.7500 0.4340 Depolar (U) -- 0.8571 0.8571 0.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 -0.21 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.11 0.13 -0.10 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.07 0.11 0.09 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.05 0.16 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.09 -0.19 0.04 0.00 6 6 0.00 0.00 0.14 0.00 0.00 -0.09 -0.16 -0.14 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.17 0.27 -0.15 0.00 8 1 0.00 0.00 -0.19 0.00 0.00 0.14 0.22 0.18 0.00 9 1 0.00 0.00 -0.19 0.00 0.00 0.36 -0.07 0.29 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.18 -0.33 0.10 0.00 11 1 0.00 0.00 0.29 0.00 0.00 -0.10 -0.25 -0.22 0.00 12 6 0.00 0.00 -0.18 0.00 0.00 -0.32 0.10 -0.15 0.00 13 1 0.00 0.00 -0.63 0.00 0.00 -0.70 0.27 -0.18 0.00 14 17 0.00 0.00 -0.03 0.00 0.00 0.16 0.02 0.20 0.00 15 6 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 -0.26 0.00 16 1 0.00 0.00 0.57 0.00 0.00 0.22 -0.03 -0.25 0.00 4 5 6 A A A Frequencies -- 280.8271 284.8322 402.5277 Red. masses -- 4.0185 10.9751 4.5418 Frc consts -- 0.1867 0.5246 0.4336 IR Inten -- 0.0968 1.0582 2.2187 Raman Activ -- 2.8099 4.9263 1.2841 Depolar (P) -- 0.7500 0.3354 0.2311 Depolar (U) -- 0.8571 0.5023 0.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.10 0.03 0.00 -0.03 0.18 0.00 2 6 0.00 0.00 0.20 0.19 0.07 0.00 -0.13 0.14 0.00 3 6 0.00 0.00 0.06 0.21 0.04 0.00 -0.15 -0.03 0.00 4 6 0.00 0.00 -0.21 0.28 0.01 0.00 -0.06 -0.08 0.00 5 6 0.00 0.00 0.02 0.25 -0.01 0.00 0.04 0.02 0.00 6 6 0.00 0.00 0.21 0.22 0.01 0.00 0.01 0.19 0.00 7 1 0.00 0.00 0.28 0.24 0.05 0.00 -0.27 0.20 0.00 8 1 0.00 0.00 0.07 0.16 0.00 0.00 -0.23 -0.10 0.00 9 1 0.00 0.00 -0.48 0.28 0.00 0.00 -0.05 -0.17 0.00 10 1 0.00 0.00 -0.01 0.23 -0.01 0.00 0.18 -0.03 0.00 11 1 0.00 0.00 0.31 0.28 0.06 0.00 0.09 0.26 0.00 12 6 0.00 0.00 -0.17 -0.18 -0.24 0.00 0.07 -0.31 0.00 13 1 0.00 0.00 0.08 -0.18 -0.23 0.00 0.24 -0.33 0.00 14 17 0.00 0.00 0.06 -0.40 0.07 0.00 0.05 0.05 0.00 15 6 0.00 0.00 -0.32 0.00 -0.09 0.00 0.09 -0.24 0.00 16 1 0.00 0.00 -0.56 0.19 -0.14 0.00 0.34 -0.30 0.00 7 8 9 A A A Frequencies -- 412.8261 512.0182 600.1759 Red. masses -- 2.9605 3.0462 6.9494 Frc consts -- 0.2973 0.4705 1.4749 IR Inten -- 0.0106 3.1713 26.0241 Raman Activ -- 0.0354 0.1893 0.9985 Depolar (P) -- 0.7500 0.7500 0.3573 Depolar (U) -- 0.8571 0.8571 0.5265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.30 -0.31 -0.02 0.00 2 6 0.00 0.00 0.22 0.00 0.00 0.01 -0.06 0.23 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.14 -0.01 0.20 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.32 0.04 0.00 5 6 0.00 0.00 0.22 0.00 0.00 -0.14 0.10 -0.16 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 0.01 0.03 -0.15 0.00 7 1 0.00 0.00 0.46 0.00 0.00 -0.28 0.16 0.14 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 -0.45 -0.25 0.01 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.28 0.33 0.00 0.00 10 1 0.00 0.00 0.43 0.00 0.00 -0.47 -0.12 -0.07 0.00 11 1 0.00 0.00 -0.47 0.00 0.00 -0.32 0.27 0.04 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.12 0.02 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.17 0.09 -0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.02 0.12 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.32 -0.16 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.32 -0.39 -0.14 0.00 10 11 12 A A A Frequencies -- 634.3202 702.9605 758.4735 Red. masses -- 6.4247 2.0336 1.5347 Frc consts -- 1.5231 0.5921 0.5202 IR Inten -- 0.0014 13.8221 49.6635 Raman Activ -- 5.9084 0.2310 5.0842 Depolar (P) -- 0.7355 0.7500 0.7500 Depolar (U) -- 0.8476 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.00 0.00 0.00 0.12 0.00 0.00 -0.12 2 6 0.21 0.24 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 3 6 0.29 -0.20 0.00 0.00 0.00 0.16 0.00 0.00 0.01 4 6 0.03 -0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.10 5 6 -0.22 -0.29 0.00 0.00 0.00 0.15 0.00 0.00 0.00 6 6 -0.27 0.16 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 7 1 0.07 0.29 0.00 0.00 0.00 -0.51 0.00 0.00 -0.19 8 1 0.16 -0.30 0.00 0.00 0.00 -0.10 0.00 0.00 -0.50 9 1 -0.03 0.29 0.00 0.00 0.00 -0.56 0.00 0.00 -0.46 10 1 -0.08 -0.34 0.00 0.00 0.00 -0.13 0.00 0.00 -0.48 11 1 -0.12 0.27 0.00 0.00 0.00 -0.53 0.00 0.00 -0.16 12 6 -0.01 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 13 1 -0.03 0.04 0.00 0.00 0.00 0.13 0.00 0.00 -0.36 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 16 1 0.01 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.27 13 14 15 A A A Frequencies -- 823.7438 825.0774 852.9274 Red. masses -- 6.7069 1.9463 1.2716 Frc consts -- 2.6814 0.7806 0.5450 IR Inten -- 50.6322 0.3673 0.0796 Raman Activ -- 4.2716 9.0777 5.8740 Depolar (P) -- 0.2045 0.7500 0.7500 Depolar (U) -- 0.3396 0.8571 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 0.15 0.00 0.00 0.01 2 6 -0.10 0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 3 6 -0.16 0.18 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 4 6 0.13 0.02 0.00 0.00 0.00 -0.07 0.00 0.00 -0.02 5 6 -0.09 -0.21 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 6 6 -0.04 -0.15 0.00 0.00 0.00 -0.06 0.00 0.00 0.09 7 1 -0.04 0.14 0.00 0.00 0.00 -0.27 0.00 0.00 0.47 8 1 -0.38 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.49 9 1 0.12 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.09 10 1 -0.33 -0.12 0.00 0.00 0.00 0.32 0.00 0.00 -0.40 11 1 0.04 -0.10 0.00 0.00 0.00 0.08 0.00 0.00 -0.56 12 6 0.43 0.15 0.00 0.00 0.00 0.16 0.00 0.00 0.03 13 1 0.39 0.15 0.00 0.00 0.00 -0.76 0.00 0.00 -0.18 14 17 -0.14 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.25 -0.01 0.00 0.00 0.00 -0.17 0.00 0.00 -0.03 16 1 0.19 0.01 0.00 0.00 0.00 0.26 0.00 0.00 0.05 16 17 18 A A A Frequencies -- 872.0366 921.1867 963.8998 Red. masses -- 4.2221 1.3869 1.3460 Frc consts -- 1.8917 0.6934 0.7368 IR Inten -- 25.2475 0.0307 0.1336 Raman Activ -- 7.9235 3.1220 0.1440 Depolar (P) -- 0.7183 0.7500 0.7500 Depolar (U) -- 0.8361 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 2 6 0.04 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 3 6 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.09 4 6 -0.07 -0.03 0.00 0.00 0.00 0.09 0.00 0.00 0.00 5 6 0.08 0.15 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 6 6 0.02 0.15 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 7 1 0.01 -0.01 0.00 0.00 0.00 0.54 0.00 0.00 0.44 8 1 0.15 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.51 9 1 -0.06 -0.08 0.00 0.00 0.00 -0.57 0.00 0.00 -0.02 10 1 0.29 0.08 0.00 0.00 0.00 -0.10 0.00 0.00 0.57 11 1 0.08 0.21 0.00 0.00 0.00 0.50 0.00 0.00 -0.43 12 6 0.23 0.22 0.00 0.00 0.00 0.02 0.00 0.00 0.01 13 1 0.46 0.19 0.00 0.00 0.00 -0.21 0.00 0.00 -0.08 14 17 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.19 -0.25 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.52 -0.16 0.00 0.00 0.00 -0.20 0.00 0.00 -0.06 19 20 21 A A A Frequencies -- 981.1341 998.6978 1015.9937 Red. masses -- 1.1830 1.2357 6.0492 Frc consts -- 0.6709 0.7261 3.6790 IR Inten -- 32.1033 9.4691 0.1563 Raman Activ -- 0.9568 2.2521 43.1486 Depolar (P) -- 0.7500 0.7500 0.1496 Depolar (U) -- 0.8571 0.8571 0.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.02 -0.02 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.13 0.38 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.07 0.04 -0.08 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.07 -0.35 -0.05 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.06 0.02 0.09 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.22 -0.33 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.33 0.04 0.43 0.00 8 1 0.00 0.00 0.23 0.00 0.00 -0.47 -0.03 -0.12 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 0.45 -0.36 -0.05 0.00 10 1 0.00 0.00 0.25 0.00 0.00 -0.43 -0.04 0.10 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.25 0.11 -0.43 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 13 1 0.00 0.00 0.46 0.00 0.00 0.24 0.03 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.09 0.00 0.00 -0.05 -0.02 0.00 0.00 16 1 0.00 0.00 0.75 0.00 0.00 0.38 0.05 -0.02 0.00 22 23 24 A A A Frequencies -- 1059.7124 1115.4944 1194.3616 Red. masses -- 2.2336 1.6145 1.0990 Frc consts -- 1.4779 1.1837 0.9237 IR Inten -- 0.5398 2.6336 0.0540 Raman Activ -- 17.5902 1.1784 11.2089 Depolar (P) -- 0.1259 0.5666 0.7103 Depolar (U) -- 0.2237 0.7234 0.8306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.04 0.06 0.00 0.01 -0.01 0.00 2 6 0.07 -0.04 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 3 6 -0.05 0.18 0.00 0.07 -0.06 0.00 -0.04 -0.03 0.00 4 6 -0.17 -0.02 0.00 -0.02 0.09 0.00 -0.01 0.06 0.00 5 6 0.01 -0.19 0.00 -0.03 -0.06 0.00 0.04 -0.02 0.00 6 6 0.06 0.06 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 7 1 0.37 -0.15 0.00 -0.43 0.05 0.00 0.15 -0.06 0.00 8 1 0.26 0.43 0.00 0.29 0.10 0.00 -0.42 -0.32 0.00 9 1 -0.18 -0.01 0.00 -0.09 0.59 0.00 -0.10 0.65 0.00 10 1 0.38 -0.35 0.00 -0.24 0.02 0.00 0.44 -0.17 0.00 11 1 0.32 0.26 0.00 0.42 0.20 0.00 -0.13 -0.10 0.00 12 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 0.17 -0.02 0.00 -0.03 0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.04 -0.01 0.00 0.10 -0.03 0.00 -0.03 0.00 0.00 25 26 27 A A A Frequencies -- 1219.0767 1238.9333 1285.1005 Red. masses -- 1.1493 1.8948 1.6071 Frc consts -- 1.0063 1.7136 1.5637 IR Inten -- 0.2995 1.7220 9.8260 Raman Activ -- 32.9419 82.2347 101.1870 Depolar (P) -- 0.1752 0.3099 0.2979 Depolar (U) -- 0.2981 0.4732 0.4590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.22 -0.03 0.00 0.14 0.08 0.00 2 6 0.06 -0.03 0.00 0.02 0.02 0.00 0.05 -0.02 0.00 3 6 -0.03 -0.04 0.00 -0.05 0.03 0.00 -0.05 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 5 6 -0.03 0.03 0.00 -0.08 -0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.00 0.08 0.05 0.00 -0.01 -0.02 0.00 7 1 0.54 -0.22 0.00 -0.26 0.15 0.00 -0.09 0.03 0.00 8 1 -0.32 -0.27 0.00 -0.31 -0.16 0.00 -0.07 0.00 0.00 9 1 -0.01 -0.03 0.00 -0.01 0.05 0.00 0.02 -0.06 0.00 10 1 -0.41 0.17 0.00 -0.42 0.08 0.00 -0.11 0.00 0.00 11 1 0.38 0.29 0.00 0.16 0.11 0.00 -0.24 -0.20 0.00 12 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 0.05 0.00 13 1 0.14 -0.01 0.00 -0.34 0.04 0.00 0.82 -0.05 0.00 14 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.01 0.02 0.00 -0.04 -0.08 0.00 -0.11 -0.01 0.00 16 1 0.17 -0.02 0.00 -0.61 0.06 0.00 0.36 -0.13 0.00 28 29 30 A A A Frequencies -- 1336.6517 1364.4781 1376.6211 Red. masses -- 1.6104 2.7601 1.3533 Frc consts -- 1.6952 3.0277 1.5110 IR Inten -- 2.5323 0.2846 1.4973 Raman Activ -- 8.6547 25.7764 14.0673 Depolar (P) -- 0.3217 0.4096 0.2608 Depolar (U) -- 0.4868 0.5812 0.4137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 -0.04 0.18 0.00 0.00 0.05 0.00 2 6 -0.03 0.03 0.00 0.14 -0.05 0.00 -0.09 0.02 0.00 3 6 0.06 0.04 0.00 -0.11 -0.10 0.00 0.01 0.00 0.00 4 6 0.00 -0.04 0.00 -0.02 0.15 0.00 0.01 -0.09 0.00 5 6 -0.05 0.04 0.00 0.14 -0.05 0.00 -0.01 -0.01 0.00 6 6 0.01 0.02 0.00 -0.12 -0.09 0.00 0.08 0.05 0.00 7 1 -0.16 0.09 0.00 -0.02 0.01 0.00 0.48 -0.20 0.00 8 1 -0.14 -0.11 0.00 0.11 0.07 0.00 0.23 0.17 0.00 9 1 0.00 -0.04 0.00 0.03 -0.19 0.00 -0.05 0.31 0.00 10 1 0.25 -0.07 0.00 -0.14 0.05 0.00 -0.29 0.10 0.00 11 1 0.19 0.17 0.00 0.05 0.04 0.00 -0.41 -0.33 0.00 12 6 -0.02 -0.09 0.00 0.06 -0.10 0.00 0.03 -0.04 0.00 13 1 0.69 -0.18 0.00 0.15 -0.12 0.00 0.13 -0.06 0.00 14 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.12 0.00 0.02 0.06 0.00 -0.01 0.02 0.00 16 1 -0.43 0.24 0.00 -0.81 0.27 0.00 -0.34 0.11 0.00 31 32 33 A A A Frequencies -- 1495.3079 1547.0392 1633.3825 Red. masses -- 2.2580 2.1801 5.1208 Frc consts -- 2.9746 3.0742 8.0495 IR Inten -- 6.2758 7.9149 4.0681 Raman Activ -- 12.4007 13.7030 34.5094 Depolar (P) -- 0.3842 0.3557 0.3732 Depolar (U) -- 0.5551 0.5248 0.5436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.00 0.14 0.04 0.00 0.01 -0.25 0.00 2 6 -0.07 -0.08 0.00 -0.10 0.08 0.00 -0.14 0.15 0.00 3 6 0.16 0.04 0.00 -0.08 -0.12 0.00 -0.01 -0.20 0.00 4 6 -0.03 0.11 0.00 0.10 0.03 0.00 -0.06 0.35 0.00 5 6 -0.14 -0.03 0.00 -0.14 0.08 0.00 0.09 -0.19 0.00 6 6 0.11 -0.03 0.00 -0.04 -0.11 0.00 0.08 0.18 0.00 7 1 0.09 -0.16 0.00 0.47 -0.13 0.00 0.32 -0.03 0.00 8 1 -0.34 -0.36 0.00 0.37 0.22 0.00 0.22 -0.05 0.00 9 1 0.08 -0.61 0.00 0.13 -0.04 0.00 0.08 -0.52 0.00 10 1 0.29 -0.21 0.00 0.48 -0.15 0.00 -0.21 -0.09 0.00 11 1 -0.13 -0.24 0.00 0.39 0.21 0.00 -0.32 -0.12 0.00 12 6 0.05 -0.03 0.00 -0.02 0.01 0.00 -0.09 0.06 0.00 13 1 -0.09 -0.02 0.00 -0.01 0.02 0.00 0.16 0.04 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.00 0.00 -0.01 -0.03 0.00 0.10 -0.04 0.00 16 1 -0.13 0.03 0.00 -0.08 -0.01 0.00 0.01 -0.02 0.00 34 35 36 A A A Frequencies -- 1661.6133 1688.2222 3178.7616 Red. masses -- 5.4245 5.8994 1.0886 Frc consts -- 8.8241 9.9064 6.4812 IR Inten -- 6.7881 31.5296 0.4564 Raman Activ -- 425.5227 363.6201 15.1287 Depolar (P) -- 0.4042 0.2835 0.1931 Depolar (U) -- 0.5757 0.4417 0.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 0.00 0.07 -0.13 0.00 0.00 0.00 0.00 2 6 -0.29 0.04 0.00 0.05 0.05 0.00 -0.01 -0.04 0.00 3 6 0.25 0.10 0.00 -0.08 -0.08 0.00 -0.01 0.02 0.00 4 6 -0.13 -0.01 0.00 0.02 0.07 0.00 0.01 0.00 0.00 5 6 0.28 -0.03 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 6 6 -0.27 -0.11 0.00 0.05 0.07 0.00 0.00 0.01 0.00 7 1 0.34 -0.21 0.00 -0.01 0.08 0.00 0.17 0.43 0.00 8 1 -0.19 -0.26 0.00 0.12 0.08 0.00 0.17 -0.21 0.00 9 1 -0.15 -0.02 0.00 0.05 -0.06 0.00 -0.14 -0.02 0.00 10 1 -0.29 0.20 0.00 -0.01 -0.04 0.00 0.04 0.11 0.00 11 1 0.27 0.32 0.00 -0.05 0.01 0.00 0.06 -0.07 0.00 12 6 0.04 -0.03 0.00 0.33 -0.22 0.00 0.00 0.00 0.00 13 1 -0.07 -0.02 0.00 -0.37 -0.21 0.00 0.00 0.02 0.00 14 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.03 0.00 -0.41 0.26 0.00 0.01 0.07 0.00 16 1 0.10 -0.01 0.00 0.58 0.06 0.00 -0.20 -0.79 0.00 37 38 39 A A A Frequencies -- 3182.1375 3186.5432 3196.0015 Red. masses -- 1.0864 1.0870 1.0904 Frc consts -- 6.4818 6.5032 6.5622 IR Inten -- 12.1914 0.4650 13.4418 Raman Activ -- 30.2862 109.6734 103.5403 Depolar (P) -- 0.4813 0.6730 0.6433 Depolar (U) -- 0.6499 0.8045 0.7829 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 0.04 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 3 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 4 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.05 -0.01 0.00 5 6 0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.03 0.03 0.00 -0.03 0.04 0.00 7 1 -0.18 -0.46 0.00 -0.17 -0.45 0.00 0.16 0.41 0.00 8 1 -0.28 0.36 0.00 -0.08 0.10 0.00 -0.27 0.34 0.00 9 1 0.32 0.05 0.00 -0.28 -0.04 0.00 0.57 0.08 0.00 10 1 -0.11 -0.29 0.00 0.23 0.58 0.00 0.04 0.11 0.00 11 1 -0.09 0.12 0.00 0.31 -0.40 0.00 0.31 -0.41 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.05 0.00 0.01 0.05 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 -0.14 -0.54 0.00 -0.03 -0.11 0.00 0.02 0.08 0.00 40 41 42 A A A Frequencies -- 3203.4294 3213.2870 3243.8859 Red. masses -- 1.0942 1.0980 1.0922 Frc consts -- 6.6157 6.6793 6.7713 IR Inten -- 37.6029 17.4936 14.0967 Raman Activ -- 27.2985 302.2926 47.4745 Depolar (P) -- 0.6740 0.1089 0.4242 Depolar (U) -- 0.8052 0.1965 0.5957 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 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 7 1 0.10 0.24 0.00 -0.07 -0.16 0.00 0.00 0.01 0.00 8 1 -0.34 0.43 0.00 0.28 -0.36 0.00 0.00 0.00 0.00 9 1 -0.18 -0.03 0.00 0.64 0.10 0.00 0.00 0.00 0.00 10 1 0.18 0.45 0.00 0.17 0.46 0.00 0.01 0.01 0.00 11 1 -0.36 0.46 0.00 -0.18 0.23 0.00 -0.07 0.09 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 13 1 -0.01 -0.07 0.00 0.00 -0.04 0.00 0.12 0.98 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 349.700233169.345873519.04610 X 1.00000 -0.00114 0.00000 Y 0.00114 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24768 0.02733 0.02461 Rotational constants (GHZ): 5.16082 0.56944 0.51285 Zero-point vibrational energy 327323.0 (Joules/Mol) 78.23207 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.91 158.27 187.53 404.05 409.81 (Kelvin) 579.15 593.96 736.68 863.52 912.64 1011.40 1091.27 1185.18 1187.10 1227.17 1254.66 1325.38 1386.84 1411.63 1436.90 1461.79 1524.69 1604.95 1718.42 1753.98 1782.55 1848.97 1923.14 1963.18 1980.65 2151.41 2225.84 2350.07 2390.69 2428.97 4573.52 4578.38 4584.72 4598.33 4609.01 4623.20 4667.22 Zero-point correction= 0.124671 (Hartree/Particle) Thermal correction to Energy= 0.132630 Thermal correction to Enthalpy= 0.133574 Thermal correction to Gibbs Free Energy= 0.089966 Sum of electronic and zero-point Energies= -769.120451 Sum of electronic and thermal Energies= -769.112492 Sum of electronic and thermal Enthalpies= -769.111548 Sum of electronic and thermal Free Energies= -769.155156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.227 29.199 91.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.746 Vibrational 81.449 23.237 21.358 Vibration 1 0.593 1.986 6.625 Vibration 2 0.606 1.941 3.269 Vibration 3 0.612 1.923 2.941 Vibration 4 0.681 1.709 1.529 Vibration 5 0.683 1.702 1.504 Vibration 6 0.768 1.465 0.953 Vibration 7 0.777 1.442 0.917 Vibration 8 0.867 1.223 0.629 Vibration 9 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.415694D-41 -41.381226 -95.283794 Total V=0 0.918792D+16 15.963217 36.756666 Vib (Bot) 0.922566D-55 -55.035003 -126.722777 Vib (Bot) 1 0.103101D+02 1.013262 2.333123 Vib (Bot) 2 0.186191D+01 0.269959 0.621603 Vib (Bot) 3 0.156396D+01 0.194226 0.447222 Vib (Bot) 4 0.684328D+00 -0.164736 -0.379318 Vib (Bot) 5 0.673268D+00 -0.171812 -0.395612 Vib (Bot) 6 0.441972D+00 -0.354605 -0.816509 Vib (Bot) 7 0.427656D+00 -0.368906 -0.849437 Vib (Bot) 8 0.317551D+00 -0.498186 -1.147116 Vib (Bot) 9 0.248748D+00 -0.604240 -1.391314 Vib (V=0) 0.203911D+03 2.309440 5.317683 Vib (V=0) 1 0.108222D+02 1.034316 2.381600 Vib (V=0) 2 0.242788D+01 0.385227 0.887017 Vib (V=0) 3 0.214194D+01 0.330808 0.761713 Vib (V=0) 4 0.134753D+01 0.129538 0.298272 Vib (V=0) 5 0.133862D+01 0.126658 0.291642 Vib (V=0) 6 0.116734D+01 0.067196 0.154725 Vib (V=0) 7 0.115794D+01 0.063687 0.146645 Vib (V=0) 8 0.109232D+01 0.038348 0.088301 Vib (V=0) 9 0.105846D+01 0.024674 0.056813 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637361D+08 7.804385 17.970261 Rotational 0.706955D+06 5.849392 13.468722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001526 -0.000000541 0.000000138 2 6 -0.000000834 0.000000015 -0.000000329 3 6 -0.000000481 0.000002108 0.000000108 4 6 0.000000508 -0.000000324 0.000000044 5 6 -0.000001625 -0.000000392 -0.000000449 6 6 -0.000000608 0.000000436 0.000000156 7 1 0.000000602 0.000000906 0.000000062 8 1 -0.000000291 0.000001065 -0.000000155 9 1 -0.000001201 0.000000780 -0.000000097 10 1 -0.000000930 -0.000000194 -0.000000063 11 1 -0.000000388 -0.000000987 -0.000000301 12 6 -0.000000621 -0.000003593 -0.000000192 13 1 0.000000896 -0.000000355 0.000000184 14 17 0.000001983 0.000000514 0.000000216 15 6 0.000000508 0.000000561 0.000000529 16 1 0.000000957 0.000000003 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000000902 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) -0.000001( 17) 0.000000( 33) 2 C -0.000001( 2) 0.000000( 18) 0.000000( 34) 3 C 0.000000( 3) 0.000002( 19) 0.000000( 35) 4 C 0.000001( 4) 0.000000( 20) 0.000000( 36) 5 C -0.000002( 5) 0.000000( 21) 0.000000( 37) 6 C -0.000001( 6) 0.000000( 22) 0.000000( 38) 7 H 0.000001( 7) 0.000001( 23) 0.000000( 39) 8 H 0.000000( 8) 0.000001( 24) 0.000000( 40) 9 H -0.000001( 9) 0.000001( 25) 0.000000( 41) 10 H -0.000001( 10) 0.000000( 26) 0.000000( 42) 11 H 0.000000( 11) -0.000001( 27) 0.000000( 43) 12 C -0.000001( 12) -0.000004( 28) 0.000000( 44) 13 H 0.000001( 13) 0.000000( 29) 0.000000( 45) 14 Cl 0.000002( 14) 0.000001( 30) 0.000000( 46) 15 C 0.000001( 15) 0.000001( 31) 0.000001( 47) 16 H 0.000001( 16) 0.000000( 32) 0.000000( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000003593 RMS 0.000000902 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 --- 0.00004 0.00302 0.00477 0.01274 0.01491 Eigenvalues --- 0.02489 0.02652 0.03046 0.03776 0.05258 Eigenvalues --- 0.05339 0.05682 0.06332 0.06645 0.07513 Eigenvalues --- 0.07822 0.09286 0.10329 0.11445 0.13496 Eigenvalues --- 0.15654 0.18208 0.18603 0.18740 0.21975 Eigenvalues --- 0.23673 0.29107 0.30768 0.39597 0.42983 Eigenvalues --- 0.59391 0.68088 0.74737 0.79522 0.82576 Eigenvalues --- 0.94506 0.99978 1.09269 1.11526 1.26866 Eigenvalues --- 1.27775 1.42251 Angle between quadratic step and forces= 82.51 degrees. Linear search not attempted -- first point. TrRot= -0.000013 0.000009 -0.000002 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.88641 0.00000 0.00000 0.00004 0.00003 0.88644 Y1 0.53558 0.00000 0.00000 -0.00004 -0.00004 0.53555 Z1 0.14311 0.00000 0.00000 0.00007 0.00007 0.14318 X2 3.50975 0.00000 0.00000 0.00004 0.00003 3.50978 Y2 0.58292 0.00000 0.00000 0.00000 0.00000 0.58292 Z2 0.56040 0.00000 0.00000 0.00000 0.00000 0.56040 X3 4.81464 0.00000 0.00000 0.00001 0.00001 4.81465 Y3 2.86096 0.00000 0.00000 0.00003 0.00002 2.86097 Z3 0.77752 0.00000 0.00000 -0.00006 -0.00006 0.77746 X4 3.52065 0.00000 0.00000 -0.00003 -0.00001 3.52064 Y4 5.14880 0.00000 0.00000 0.00001 0.00000 5.14880 Z4 0.58148 0.00000 0.00000 -0.00005 -0.00005 0.58143 X5 0.91091 0.00000 0.00000 -0.00004 -0.00003 0.91088 Y5 5.13463 0.00000 0.00000 -0.00004 -0.00003 5.13460 Z5 0.16648 0.00000 0.00000 0.00002 0.00002 0.16650 X6 -0.39107 0.00000 0.00000 0.00000 0.00000 -0.39107 Y6 2.86116 0.00000 0.00000 -0.00006 -0.00005 2.86111 Z6 -0.05016 0.00000 0.00000 0.00009 0.00009 -0.05008 X7 4.53048 0.00000 0.00000 0.00009 0.00007 4.53055 Y7 -1.19397 0.00000 0.00000 0.00003 0.00001 -1.19396 Z7 0.71517 0.00000 0.00000 -0.00001 -0.00001 0.71516 X8 6.84266 0.00000 0.00000 0.00002 0.00002 6.84268 Y8 2.84537 0.00000 0.00000 0.00007 0.00005 2.84542 Z8 1.09990 0.00000 0.00000 -0.00012 -0.00012 1.09979 X9 4.53047 0.00000 0.00000 -0.00006 -0.00004 4.53043 Y9 6.92846 0.00000 0.00000 0.00003 0.00002 6.92848 Z9 0.74956 0.00000 0.00000 -0.00009 -0.00009 0.74948 X10 -0.11418 0.00000 0.00000 -0.00008 -0.00006 -0.11424 Y10 6.90737 0.00000 0.00000 -0.00006 -0.00005 6.90732 Z10 0.01099 0.00000 0.00000 0.00005 0.00004 0.01104 X11 -2.41791 0.00000 0.00000 -0.00002 -0.00002 -2.41792 Y11 2.89795 0.00000 0.00000 -0.00010 -0.00008 2.89787 Z11 -0.37228 0.00000 0.00000 0.00016 0.00016 -0.37212 X12 -2.83500 0.00000 0.00000 0.00005 0.00003 -2.83498 Y12 -2.33015 0.00000 0.00000 0.00001 0.00003 -2.33012 Z12 -0.46042 0.00000 0.00000 -0.00009 -0.00010 -0.46052 X13 -4.24658 0.00000 0.00000 0.00015 0.00013 -4.24645 Y13 -0.86435 0.00000 0.00000 0.00007 0.00010 -0.86426 Z13 -0.67837 0.00000 0.00000 -0.00032 -0.00032 -0.67870 X14 -4.13233 0.00000 0.00000 -0.00008 -0.00012 -4.13245 Y14 -5.36002 0.00000 0.00000 0.00008 0.00011 -5.35991 Z14 -0.67953 0.00000 0.00000 -0.00004 -0.00005 -0.67958 X15 -0.37100 0.00000 0.00000 0.00003 0.00001 -0.37099 Y15 -1.93172 0.00000 0.00000 -0.00004 -0.00003 -1.93176 Z15 -0.06726 0.00000 0.00000 0.00011 0.00011 -0.06714 X16 0.85289 0.00000 0.00000 -0.00001 -0.00004 0.85285 Y16 -3.57357 0.00000 0.00000 -0.00005 -0.00005 -3.57362 Z16 0.12016 0.00000 0.00000 0.00030 0.00030 0.12046 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.100771D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 08:48:45 2010.