Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3308. 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 17-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; -------------- o-Chlorophenol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92577 -0.24248 -0.00001 C 0.47716 -0.2238 0.00001 C 1.1887 0.9732 0. C 0.49699 2.18341 -0.00003 C -0.90078 2.18027 -0.00004 C -1.60661 0.98111 -0.00003 Cl 1.33928 -1.76669 0.00004 H 2.27341 0.94725 0.00001 H 1.048 3.11875 -0.00004 H -1.44675 3.11932 -0.00006 H -2.69185 0.95963 -0.00004 O -1.65935 -1.38441 0.00001 H -1.05389 -2.14618 0.00002 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 -0.925771 -0.242481 -0.000006 2 6 0 0.477159 -0.223798 0.000009 3 6 0 1.188696 0.973205 -0.000003 4 6 0 0.496992 2.183412 -0.000030 5 6 0 -0.900782 2.180270 -0.000044 6 6 0 -1.606612 0.981112 -0.000032 7 17 0 1.339280 -1.766693 0.000042 8 1 0 2.273408 0.947250 0.000008 9 1 0 1.047998 3.118748 -0.000040 10 1 0 -1.446753 3.119321 -0.000065 11 1 0 -2.691847 0.959633 -0.000043 12 8 0 -1.659346 -1.384415 0.000005 13 1 0 -1.053887 -2.146178 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403054 0.000000 3 C 2.439029 1.392516 0.000000 4 C 2.812332 2.407291 1.393935 0.000000 5 C 2.422880 2.770968 2.413073 1.397777 0.000000 6 C 1.400259 2.407054 2.795319 2.422947 1.391466 7 Cl 2.730143 1.767422 2.744033 4.038908 4.538325 8 H 3.413240 2.144263 1.085022 2.164197 3.405263 9 H 3.897900 3.390939 2.150152 1.085569 2.162980 10 H 3.401931 3.857185 3.398736 2.157329 1.086233 11 H 2.136376 3.382766 3.880566 3.415601 2.167457 12 O 1.357256 2.431396 3.697258 4.168835 3.644503 13 H 1.908003 2.457569 3.841839 4.598976 4.329157 6 7 8 9 10 6 C 0.000000 7 Cl 4.028488 0.000000 8 H 3.880167 2.870206 0.000000 9 H 3.408290 4.894117 2.493398 0.000000 10 H 2.144176 5.624510 4.307840 2.494751 0.000000 11 H 1.085448 4.866502 4.965270 4.318358 2.492892 12 O 2.366115 3.022895 4.572003 5.254349 4.508751 13 H 3.175760 2.423068 4.543147 5.668983 5.280135 11 12 13 11 H 0.000000 12 O 2.561370 0.000000 13 H 3.511264 0.973070 0.000000 Stoichiometry C6H5ClO Framework group C1[X(C6H5ClO)] Deg. of freedom 33 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 -0.127064 0.948527 0.000006 2 6 0 0.388166 -0.356501 -0.000009 3 6 0 -0.449174 -1.469138 0.000003 4 6 0 -1.831364 -1.288563 0.000030 5 6 0 -2.359015 0.005796 0.000044 6 6 0 -1.517515 1.113972 0.000032 7 17 0 2.142832 -0.568461 -0.000042 8 1 0 -0.013435 -2.462821 -0.000008 9 1 0 -2.487554 -2.153361 0.000040 10 1 0 -3.435025 0.154469 0.000065 11 1 0 -1.909569 2.126142 0.000043 12 8 0 0.650964 2.060650 -0.000005 13 1 0 1.585534 1.789648 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9605012 1.5297204 1.0085781 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.240116318910 1.792457075699 0.000010487625 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 -0.240116318910 1.792457075699 0.000010487625 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 -0.240116318910 1.792457075699 0.000010487625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.240116318910 1.792457075699 0.000010487625 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.733526772275 -0.673689672163 -0.000016255590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.733526772275 -0.673689672163 -0.000016255590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.733526772275 -0.673689672163 -0.000016255590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.733526772275 -0.673689672163 -0.000016255590 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.848816780804 -2.776269343010 0.000006536019 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 -0.848816780804 -2.776269343010 0.000006536019 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 -0.848816780804 -2.776269343010 0.000006536019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.848816780804 -2.776269343010 0.000006536019 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.460776771967 -2.435031183256 0.000056803868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.460776771967 -2.435031183256 0.000056803868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.460776771967 -2.435031183256 0.000056803868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.460776771967 -2.435031183256 0.000056803868 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.457892779818 0.010952982960 0.000083769693 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 -4.457892779818 0.010952982960 0.000083769693 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 -4.457892779818 0.010952982960 0.000083769693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.457892779818 0.010952982960 0.000083769693 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.867686867316 2.105101230343 0.000060959942 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 -2.867686867316 2.105101230343 0.000060959942 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 -2.867686867316 2.105101230343 0.000060959942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.867686867316 2.105101230343 0.000060959942 0.8000000000D+00 0.1000000000D+01 Atom Cl7 Shell 25 S 6 bf 91 - 91 4.049365274850 -1.074235411984 -0.000079455402 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl7 Shell 26 SP 6 bf 92 - 95 4.049365274850 -1.074235411984 -0.000079455402 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl7 Shell 27 SP 3 bf 96 - 99 4.049365274850 -1.074235411984 -0.000079455402 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl7 Shell 28 SP 1 bf 100 - 103 4.049365274850 -1.074235411984 -0.000079455402 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 29 D 1 bf 104 - 109 4.049365274850 -1.074235411984 -0.000079455402 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 -0.025387771628 -4.654056341795 -0.000015246288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 111 - 111 -0.025387771628 -4.654056341795 -0.000015246288 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 -4.700796123264 -4.069262831422 0.000075048040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 -4.700796123264 -4.069262831422 0.000075048040 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 -6.491256925652 0.291903947542 0.000122730365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 -6.491256925652 0.291903947542 0.000122730365 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -3.608562669710 4.017826683003 0.000080795831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 -3.608562669710 4.017826683003 0.000080795831 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 1.230143044651 3.894064986029 -0.000010071839 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 39 SP 3 bf 119 - 122 1.230143044651 3.894064986029 -0.000010071839 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 40 SP 1 bf 123 - 126 1.230143044651 3.894064986029 -0.000010071839 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 1.230143044651 3.894064986029 -0.000010071839 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 2.996225939850 3.381944114730 -0.000045820734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 43 S 1 bf 134 - 134 2.996225939850 3.381944114730 -0.000045820734 0.1612777588D+00 0.1000000000D+01 There are 134 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -767.062655238 A.U. after 14 cycles Convg = 0.9145D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 31 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 234 with in-core refinement. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.84939 0.85883 0.89036 Alpha virt. eigenvalues -- 0.89603 0.91240 0.93358 0.94774 0.99404 Alpha virt. eigenvalues -- 1.00073 1.03421 1.07111 1.08727 1.09920 Alpha virt. eigenvalues -- 1.15723 1.21699 1.23001 1.25888 1.32264 Alpha virt. eigenvalues -- 1.35453 1.41351 1.42897 1.45046 1.46676 Alpha virt. eigenvalues -- 1.48719 1.53964 1.68792 1.72357 1.75316 Alpha virt. eigenvalues -- 1.77983 1.84333 1.87232 1.91075 1.94851 Alpha virt. eigenvalues -- 1.95938 1.97990 2.06039 2.10719 2.12485 Alpha virt. eigenvalues -- 2.13184 2.23512 2.25779 2.29075 2.29274 Alpha virt. eigenvalues -- 2.40337 2.49368 2.52160 2.55170 2.64000 Alpha virt. eigenvalues -- 2.65147 2.71591 2.72261 2.73742 2.80590 Alpha virt. eigenvalues -- 2.94533 3.09062 3.37385 3.95926 4.06118 Alpha virt. eigenvalues -- 4.09004 4.17082 4.26237 4.34510 4.39835 Alpha virt. eigenvalues -- 4.71280 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56272 -19.18731 -10.26611 -10.25349 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5YY -0.01817 106 5ZZ -0.02282 107 5XY 0.00450 108 5XZ 0.00726 109 5YZ 0.00017 110 8 H 1S 0.52952 111 2S 0.31533 112 9 H 1S 0.53203 113 2S 0.33102 114 10 H 1S 0.53277 115 2S 0.32865 116 11 H 1S 0.52862 117 2S 0.32176 118 12 O 1S 1.99222 119 2S 0.89830 120 2PX 0.85909 121 2PY 0.96206 122 2PZ 1.11363 123 3S 1.00838 124 3PX 0.45754 125 3PY 0.58857 126 3PZ 0.73103 127 4XX 0.02567 128 4YY -0.00194 129 4ZZ -0.01388 130 4XY 0.00882 131 4XZ 0.00117 132 4YZ 0.00495 133 13 H 1S 0.46665 134 2S 0.11202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.542651 0.438860 -0.015877 -0.036785 -0.014650 0.532867 2 C 0.438860 5.234210 0.509430 -0.038343 -0.035925 -0.074463 3 C -0.015877 0.509430 4.896617 0.547068 -0.029644 -0.036011 4 C -0.036785 -0.038343 0.547068 4.858812 0.542541 -0.034309 5 C -0.014650 -0.035925 -0.029644 0.542541 4.840835 0.543007 6 C 0.532867 -0.074463 -0.036011 -0.034309 0.543007 4.953950 7 Cl -0.063194 0.205926 -0.060617 0.003778 0.000452 0.004752 8 H 0.002965 -0.039156 0.358300 -0.035386 0.004406 0.000620 9 H 0.000672 0.004957 -0.042062 0.362419 -0.040769 0.004318 10 H 0.004640 0.000554 0.004944 -0.042458 0.360698 -0.040932 11 H -0.035931 0.007443 0.000233 0.004589 -0.041962 0.348564 12 O 0.318076 -0.072790 0.003308 0.000235 0.002980 -0.052778 13 H -0.027851 -0.011432 0.000681 -0.000045 -0.000198 0.006423 7 8 9 10 11 12 1 C -0.063194 0.002965 0.000672 0.004640 -0.035931 0.318076 2 C 0.205926 -0.039156 0.004957 0.000554 0.007443 -0.072790 3 C -0.060617 0.358300 -0.042062 0.004944 0.000233 0.003308 4 C 0.003778 -0.035386 0.362419 -0.042458 0.004589 0.000235 5 C 0.000452 0.004406 -0.040769 0.360698 -0.041962 0.002980 6 C 0.004752 0.000620 0.004318 -0.040932 0.348564 -0.052778 7 Cl 16.922092 -0.000728 -0.000156 0.000010 -0.000177 -0.008823 8 H -0.000728 0.559643 -0.005591 -0.000173 0.000013 -0.000051 9 H -0.000156 -0.005591 0.584743 -0.005321 -0.000164 0.000002 10 H 0.000010 -0.000173 -0.005321 0.585560 -0.006049 -0.000056 11 H -0.000177 0.000013 -0.000164 -0.006049 0.575661 -0.001604 12 O -0.008823 -0.000051 0.000002 -0.000056 -0.001604 8.209586 13 H 0.030729 -0.000009 0.000000 0.000004 -0.000235 0.237521 13 1 C -0.027851 2 C -0.011432 3 C 0.000681 4 C -0.000045 5 C -0.000198 6 C 0.006423 7 Cl 0.030729 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000235 12 O 0.237521 13 H 0.343075 Mulliken atomic charges: 1 1 C 0.353558 2 C -0.129271 3 C -0.136370 4 C -0.132117 5 C -0.131770 6 C -0.156008 7 Cl -0.034046 8 H 0.155147 9 H 0.136952 10 H 0.138578 11 H 0.149618 12 O -0.635607 13 H 0.421337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353558 2 C -0.129271 3 C 0.018777 4 C 0.004835 5 C 0.006808 6 C -0.006390 7 Cl -0.034046 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.214270 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.445080 2 C 0.263599 3 C -0.018719 4 C -0.112147 5 C 0.060029 6 C -0.090001 7 Cl -0.334935 8 H 0.052093 9 H 0.021758 10 H 0.024613 11 H 0.041943 12 O -0.677606 13 H 0.324293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445080 2 C 0.263599 3 C 0.033374 4 C -0.090389 5 C 0.084643 6 C -0.048058 7 Cl -0.334935 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.353314 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.6007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7164 Y= -0.5945 Z= 0.0000 Tot= 0.9309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8876 YY= -51.0242 ZZ= -55.3461 XY= 2.0337 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1984 YY= 0.0618 ZZ= -4.2602 XY= 2.0337 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4000 YYY= -7.6906 ZZZ= -0.0004 XYY= 1.0443 XXY= 9.2558 XXZ= 0.0002 XZZ= 7.3945 YZZ= 3.0966 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.3671 YYYY= -470.0426 ZZZZ= -56.0960 XXXY= 14.6387 XXXZ= 0.0056 YYYX= 4.4768 YYYZ= -0.0007 ZZZX= 0.0082 ZZZY= -0.0008 XXYY= -198.5097 XXZZ= -163.8103 YYZZ= -93.3211 XXYZ= -0.0004 YYXZ= 0.0020 ZZXY= 0.1159 N-N= 4.045432548572D+02 E-N=-2.616214904293D+03 KE= 7.627599115267D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56272 136.90710 2 (A)--O -19.18731 29.02526 3 (A)--O -10.26611 15.88471 4 (A)--O -10.25349 15.88320 5 (A)--O -10.20757 15.88007 6 (A)--O -10.20095 15.87922 7 (A)--O -10.19704 15.88039 8 (A)--O -10.19640 15.88136 9 (A)--O -9.47887 21.54753 10 (A)--O -7.24257 20.52927 11 (A)--O -7.23334 20.54830 12 (A)--O -7.23294 20.55546 13 (A)--O -1.07167 2.53353 14 (A)--O -0.89042 2.20020 15 (A)--O -0.84151 2.03560 16 (A)--O -0.75472 1.71462 17 (A)--O -0.73566 1.96993 18 (A)--O -0.62520 1.63167 19 (A)--O -0.61760 1.67179 20 (A)--O -0.55261 1.65333 21 (A)--O -0.50830 1.35616 22 (A)--O -0.47838 1.66293 23 (A)--O -0.45073 1.50824 24 (A)--O -0.43511 1.52690 25 (A)--O -0.42675 1.38374 26 (A)--O -0.39993 1.94947 27 (A)--O -0.38088 1.63472 28 (A)--O -0.36068 1.98783 29 (A)--O -0.35541 1.74750 30 (A)--O -0.33498 1.51346 31 (A)--O -0.33026 2.31778 32 (A)--O -0.25461 1.36205 33 (A)--O -0.22967 1.61664 34 (A)--V -0.01304 1.42062 35 (A)--V 0.00257 1.58820 36 (A)--V 0.01845 2.22004 37 (A)--V 0.08530 1.52885 38 (A)--V 0.10748 1.10795 39 (A)--V 0.14325 1.02808 40 (A)--V 0.15398 1.79784 41 (A)--V 0.17065 1.28466 42 (A)--V 0.17857 1.17904 43 (A)--V 0.22942 2.21032 44 (A)--V 0.27176 1.61521 45 (A)--V 0.28956 1.54546 46 (A)--V 0.31082 2.00476 47 (A)--V 0.32400 1.77666 48 (A)--V 0.39250 2.31801 49 (A)--V 0.40682 2.54208 50 (A)--V 0.43438 2.61391 51 (A)--V 0.44843 2.00823 52 (A)--V 0.48368 1.99507 53 (A)--V 0.51788 2.03299 54 (A)--V 0.52599 2.07336 55 (A)--V 0.54243 2.22977 56 (A)--V 0.57724 2.53340 57 (A)--V 0.59060 2.06697 58 (A)--V 0.59503 2.79483 59 (A)--V 0.59961 2.10782 60 (A)--V 0.60058 1.91701 61 (A)--V 0.60444 2.25907 62 (A)--V 0.61752 2.44019 63 (A)--V 0.64904 2.23838 64 (A)--V 0.65837 2.22889 65 (A)--V 0.72714 2.46600 66 (A)--V 0.73275 2.31535 67 (A)--V 0.77025 2.66056 68 (A)--V 0.81708 2.63228 69 (A)--V 0.82375 2.93063 70 (A)--V 0.83955 2.69294 71 (A)--V 0.84939 2.64226 72 (A)--V 0.85883 2.63000 73 (A)--V 0.89036 2.71865 74 (A)--V 0.89603 2.88403 75 (A)--V 0.91240 2.62564 76 (A)--V 0.93358 2.58720 77 (A)--V 0.94774 2.57910 78 (A)--V 0.99404 3.02464 79 (A)--V 1.00073 2.62880 80 (A)--V 1.03421 2.54886 81 (A)--V 1.07111 2.52622 82 (A)--V 1.08727 2.54606 83 (A)--V 1.09920 2.57370 84 (A)--V 1.15723 2.57207 85 (A)--V 1.21699 2.57976 86 (A)--V 1.23001 2.39296 87 (A)--V 1.25888 3.00376 88 (A)--V 1.32264 2.70564 89 (A)--V 1.35453 2.50968 90 (A)--V 1.41351 2.68512 91 (A)--V 1.42897 2.60940 92 (A)--V 1.45046 2.77814 93 (A)--V 1.46676 2.65262 94 (A)--V 1.48719 2.67980 95 (A)--V 1.53964 2.77725 96 (A)--V 1.68792 2.90992 97 (A)--V 1.72357 2.82464 98 (A)--V 1.75316 3.14783 99 (A)--V 1.77983 3.12795 100 (A)--V 1.84333 3.35259 101 (A)--V 1.87232 3.17280 102 (A)--V 1.91075 3.36161 103 (A)--V 1.94851 3.61224 104 (A)--V 1.95938 3.17646 105 (A)--V 1.97990 3.48910 106 (A)--V 2.06039 3.67191 107 (A)--V 2.10719 3.61630 108 (A)--V 2.12485 3.54381 109 (A)--V 2.13184 3.34862 110 (A)--V 2.23512 3.44803 111 (A)--V 2.25779 3.73279 112 (A)--V 2.29075 3.56952 113 (A)--V 2.29274 3.56322 114 (A)--V 2.40337 3.85272 115 (A)--V 2.49368 3.75701 116 (A)--V 2.52160 4.13737 117 (A)--V 2.55170 4.08071 118 (A)--V 2.64000 3.93743 119 (A)--V 2.65147 4.54038 120 (A)--V 2.71591 4.56240 121 (A)--V 2.72261 4.54397 122 (A)--V 2.73742 4.32952 123 (A)--V 2.80590 4.59603 124 (A)--V 2.94533 4.74204 125 (A)--V 3.09062 4.98893 126 (A)--V 3.37385 5.34657 127 (A)--V 3.95926 10.61850 128 (A)--V 4.06118 10.57269 129 (A)--V 4.09004 10.29091 130 (A)--V 4.17082 10.75578 131 (A)--V 4.26237 12.27274 132 (A)--V 4.34510 11.82042 133 (A)--V 4.39835 10.36336 134 (A)--V 4.71280 10.62195 Total kinetic energy from orbitals= 7.627599115267D+02 Exact polarizability: 101.848 0.666 81.964 -0.001 0.000 27.573 Approx polarizability: 161.580 2.795 141.560 -0.002 0.000 41.508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019033 -0.000054310 0.000000004 2 6 0.000067943 0.000000144 -0.000000007 3 6 0.000020549 -0.000065083 0.000000013 4 6 -0.000024570 0.000014602 -0.000000015 5 6 0.000057645 -0.000026971 -0.000000004 6 6 -0.000131235 -0.000058046 0.000000012 7 17 -0.000018188 0.000039578 0.000000002 8 1 -0.000002592 0.000024075 -0.000000003 9 1 -0.000014857 0.000001970 0.000000010 10 1 -0.000004200 0.000009051 -0.000000005 11 1 0.000025645 0.000026929 -0.000000010 12 8 0.000013222 0.000039629 0.000000001 13 1 -0.000008396 0.000048433 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131235 RMS 0.000034492 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000019( 1) -0.000054( 14) 0.000000( 27) 2 C 0.000068( 2) 0.000000( 15) 0.000000( 28) 3 C 0.000021( 3) -0.000065( 16) 0.000000( 29) 4 C -0.000025( 4) 0.000015( 17) 0.000000( 30) 5 C 0.000058( 5) -0.000027( 18) 0.000000( 31) 6 C -0.000131( 6) -0.000058( 19) 0.000000( 32) 7 Cl -0.000018( 7) 0.000040( 20) 0.000000( 33) 8 H -0.000003( 8) 0.000024( 21) 0.000000( 34) 9 H -0.000015( 9) 0.000002( 22) 0.000000( 35) 10 H -0.000004( 10) 0.000009( 23) 0.000000( 36) 11 H 0.000026( 11) 0.000027( 24) 0.000000( 37) 12 O 0.000013( 12) 0.000040( 25) 0.000000( 38) 13 H -0.000008( 13) 0.000048( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000131235 RMS 0.000034492 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.063369555 A.U. after 10 cycles Convg = 0.9745D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56568 -19.18751 -10.26466 -10.25281 -10.20583 Alpha occ. eigenvalues -- -10.19697 -10.19401 -10.19306 -9.48189 -7.24550 Alpha occ. eigenvalues -- -7.23641 -7.23599 -1.07188 -0.89119 -0.84051 Alpha occ. eigenvalues -- -0.75251 -0.73384 -0.62381 -0.61556 -0.55120 Alpha occ. eigenvalues -- -0.50619 -0.47682 -0.44869 -0.43342 -0.42628 Alpha occ. eigenvalues -- -0.39855 -0.37830 -0.36208 -0.35345 -0.33384 Alpha occ. eigenvalues -- -0.33296 -0.25275 -0.22818 Alpha virt. eigenvalues -- -0.01067 0.00500 0.01673 0.08240 0.11265 Alpha virt. eigenvalues -- 0.14673 0.15643 0.17424 0.18575 0.23012 Alpha virt. eigenvalues -- 0.27316 0.29230 0.31151 0.32690 0.39076 Alpha virt. eigenvalues -- 0.40306 0.43040 0.44679 0.48555 0.52028 Alpha virt. eigenvalues -- 0.52751 0.54472 0.57924 0.59309 0.59708 Alpha virt. eigenvalues -- 0.60120 0.60377 0.60847 0.61954 0.65148 Alpha virt. eigenvalues -- 0.66092 0.72686 0.73503 0.76954 0.81646 Alpha virt. eigenvalues -- 0.82609 0.84351 0.85351 0.85558 0.89103 Alpha virt. eigenvalues -- 0.89485 0.91676 0.93567 0.94993 0.99320 Alpha virt. eigenvalues -- 1.00145 1.03479 1.07141 1.08876 1.10081 Alpha virt. eigenvalues -- 1.15941 1.21800 1.23221 1.25931 1.32384 Alpha virt. eigenvalues -- 1.35568 1.41504 1.43146 1.45182 1.46985 Alpha virt. eigenvalues -- 1.49011 1.54078 1.68925 1.72345 1.75473 Alpha virt. eigenvalues -- 1.78199 1.84508 1.87418 1.91339 1.95050 Alpha virt. eigenvalues -- 1.96068 1.98206 2.06261 2.10955 2.12727 Alpha virt. eigenvalues -- 2.13416 2.23803 2.25974 2.29303 2.29520 Alpha virt. eigenvalues -- 2.40324 2.49464 2.52340 2.55409 2.64245 Alpha virt. eigenvalues -- 2.65344 2.71826 2.72484 2.73966 2.80845 Alpha virt. eigenvalues -- 2.94635 3.09247 3.37626 3.95929 4.06225 Alpha virt. eigenvalues -- 4.09338 4.17255 4.26239 4.34537 4.40074 Alpha virt. eigenvalues -- 4.71483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543160 0.442074 -0.014574 -0.037177 -0.014815 0.533159 2 C 0.442074 5.238215 0.509752 -0.038316 -0.035843 -0.074502 3 C -0.014574 0.509752 4.894680 0.547985 -0.029936 -0.036211 4 C -0.037177 -0.038316 0.547985 4.855454 0.542320 -0.034515 5 C -0.014815 -0.035843 -0.029936 0.542320 4.836427 0.543592 6 C 0.533159 -0.074502 -0.036211 -0.034515 0.543592 4.950583 7 Cl -0.062869 0.199644 -0.060439 0.003815 0.000433 0.004808 8 H 0.002961 -0.040803 0.358367 -0.034863 0.004443 0.000614 9 H 0.000683 0.004908 -0.042048 0.363305 -0.039235 0.004251 10 H 0.004551 0.000573 0.004840 -0.041077 0.362036 -0.039810 11 H -0.036830 0.007342 0.000252 0.004547 -0.040543 0.349624 12 O 0.315980 -0.072927 0.003299 0.000233 0.002948 -0.052282 13 H -0.028103 -0.011980 0.000662 -0.000043 -0.000201 0.006452 7 8 9 10 11 12 1 C -0.062869 0.002961 0.000683 0.004551 -0.036830 0.315980 2 C 0.199644 -0.040803 0.004908 0.000573 0.007342 -0.072927 3 C -0.060439 0.358367 -0.042048 0.004840 0.000252 0.003299 4 C 0.003815 -0.034863 0.363305 -0.041077 0.004547 0.000233 5 C 0.000433 0.004443 -0.039235 0.362036 -0.040543 0.002948 6 C 0.004808 0.000614 0.004251 -0.039810 0.349624 -0.052282 7 Cl 16.944060 -0.000874 -0.000158 0.000011 -0.000180 -0.008896 8 H -0.000874 0.563925 -0.005561 -0.000170 0.000013 -0.000051 9 H -0.000158 -0.005561 0.574622 -0.005129 -0.000161 0.000002 10 H 0.000011 -0.000170 -0.005129 0.569799 -0.005869 -0.000055 11 H -0.000180 0.000013 -0.000161 -0.005869 0.569122 -0.001624 12 O -0.008896 -0.000051 0.000002 -0.000055 -0.001624 8.212735 13 H 0.030750 -0.000009 0.000000 0.000004 -0.000236 0.237058 13 1 C -0.028103 2 C -0.011980 3 C 0.000662 4 C -0.000043 5 C -0.000201 6 C 0.006452 7 Cl 0.030750 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000236 12 O 0.237058 13 H 0.348469 Mulliken atomic charges: 1 1 C 0.351799 2 C -0.128137 3 C -0.136628 4 C -0.131666 5 C -0.131625 6 C -0.155764 7 Cl -0.050105 8 H 0.152008 9 H 0.144523 10 H 0.150296 11 H 0.154542 12 O -0.636420 13 H 0.417177 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351799 2 C -0.128137 3 C 0.015380 4 C 0.012857 5 C 0.018671 6 C -0.001222 7 Cl -0.050105 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.219243 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.444192 2 C 0.263347 3 C -0.020651 4 C -0.109827 5 C 0.063111 6 C -0.090460 7 Cl -0.349892 8 H 0.049916 9 H 0.028048 10 H 0.034388 11 H 0.045975 12 O -0.676800 13 H 0.318653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.444192 2 C 0.263347 3 C 0.029265 4 C -0.081779 5 C 0.097499 6 C -0.044485 7 Cl -0.349892 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.358147 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.3390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2049 Y= -0.5975 Z= 0.0000 Tot= 1.3449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5467 YY= -51.0105 ZZ= -55.3487 XY= 2.1264 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4219 YY= -0.0419 ZZ= -4.3800 XY= 2.1264 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0097 YYY= -7.7778 ZZZ= -0.0004 XYY= 0.1134 XXY= 9.2608 XXZ= 0.0003 XZZ= 7.0991 YZZ= 3.1034 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -784.3493 YYYY= -469.8690 ZZZZ= -56.1072 XXXY= 15.7959 XXXZ= 0.0056 YYYX= 4.7965 YYYZ= -0.0007 ZZZX= 0.0082 ZZZY= -0.0008 XXYY= -197.6205 XXZZ= -163.6207 YYZZ= -93.3161 XXYZ= -0.0004 YYXZ= 0.0020 ZZXY= 0.1913 N-N= 4.045432548572D+02 E-N=-2.616262965424D+03 KE= 7.627629097158D+02 Exact polarizability: 101.555 0.610 81.819 -0.001 0.000 27.577 Approx polarizability: 161.010 2.627 141.241 -0.002 0.000 41.513 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522939 -0.001129745 -0.000000003 2 6 -0.001812526 0.000651057 0.000000046 3 6 0.000107634 -0.000231131 -0.000000011 4 6 0.000242792 -0.000154912 0.000000015 5 6 -0.000201826 0.000172187 0.000000012 6 6 0.000195159 0.000073337 -0.000000011 7 17 0.001411337 -0.000167238 -0.000000027 8 1 -0.000121306 -0.000094510 0.000000000 9 1 0.000014290 0.000145931 -0.000000015 10 1 0.000166050 -0.000044629 -0.000000003 11 1 -0.000095905 -0.000104937 0.000000007 12 8 0.001175862 0.001067954 -0.000000006 13 1 -0.000558623 -0.000183364 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812526 RMS 0.000518982 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.062304637 A.U. after 10 cycles Convg = 0.9881D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55981 -19.18714 -10.26757 -10.25419 -10.20932 Alpha occ. eigenvalues -- -10.20496 -10.20008 -10.19976 -9.47591 -7.23968 Alpha occ. eigenvalues -- -7.23032 -7.22994 -1.07149 -0.88988 -0.84239 Alpha occ. eigenvalues -- -0.75697 -0.73747 -0.62667 -0.61964 -0.55408 Alpha occ. eigenvalues -- -0.51051 -0.48004 -0.45277 -0.43675 -0.42730 Alpha occ. eigenvalues -- -0.40144 -0.38340 -0.35956 -0.35726 -0.33597 Alpha occ. eigenvalues -- -0.32745 -0.25642 -0.23111 Alpha virt. eigenvalues -- -0.01543 0.00012 0.02004 0.08787 0.10231 Alpha virt. eigenvalues -- 0.13950 0.15156 0.16736 0.17157 0.22867 Alpha virt. eigenvalues -- 0.27023 0.28674 0.31005 0.32115 0.39399 Alpha virt. eigenvalues -- 0.41095 0.43828 0.44994 0.48183 0.51542 Alpha virt. eigenvalues -- 0.52446 0.54016 0.57530 0.58805 0.59282 Alpha virt. eigenvalues -- 0.59695 0.59799 0.60090 0.61573 0.64664 Alpha virt. eigenvalues -- 0.65583 0.72738 0.73055 0.77091 0.81706 Alpha virt. eigenvalues -- 0.82086 0.83637 0.84548 0.86205 0.88945 Alpha virt. eigenvalues -- 0.89720 0.90822 0.93159 0.94560 0.99488 Alpha virt. eigenvalues -- 0.99984 1.03367 1.07056 1.08572 1.09797 Alpha virt. eigenvalues -- 1.15511 1.21598 1.22779 1.25846 1.32143 Alpha virt. eigenvalues -- 1.35334 1.41198 1.42646 1.44915 1.46367 Alpha virt. eigenvalues -- 1.48426 1.53850 1.68656 1.72366 1.75156 Alpha virt. eigenvalues -- 1.77766 1.84154 1.87044 1.90812 1.94653 Alpha virt. eigenvalues -- 1.95807 1.97774 2.05817 2.10482 2.12242 Alpha virt. eigenvalues -- 2.12949 2.23220 2.25583 2.28846 2.29029 Alpha virt. eigenvalues -- 2.40348 2.49272 2.51976 2.54930 2.63756 Alpha virt. eigenvalues -- 2.64949 2.71354 2.72039 2.73519 2.80334 Alpha virt. eigenvalues -- 2.94431 3.08877 3.37143 3.95919 4.06001 Alpha virt. eigenvalues -- 4.08673 4.16908 4.26223 4.34496 4.39595 Alpha virt. eigenvalues -- 4.71077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.542652 0.435434 -0.017272 -0.036373 -0.014494 0.532379 2 C 0.435434 5.230899 0.508953 -0.038365 -0.036020 -0.074410 3 C -0.017272 0.508953 4.898970 0.545985 -0.029361 -0.035789 4 C -0.036373 -0.038365 0.545985 4.862395 0.542748 -0.034104 5 C -0.014494 -0.036020 -0.029361 0.542748 4.845560 0.542351 6 C 0.532379 -0.074410 -0.035789 -0.034104 0.542351 4.957605 7 Cl -0.063530 0.211940 -0.060808 0.003741 0.000470 0.004698 8 H 0.002969 -0.037534 0.358214 -0.035894 0.004369 0.000626 9 H 0.000661 0.005009 -0.042058 0.361421 -0.042349 0.004386 10 H 0.004732 0.000533 0.005050 -0.043885 0.359100 -0.042086 11 H -0.035009 0.007546 0.000214 0.004631 -0.043410 0.347442 12 O 0.320155 -0.072661 0.003316 0.000238 0.003012 -0.053267 13 H -0.027606 -0.010887 0.000700 -0.000047 -0.000195 0.006392 7 8 9 10 11 12 1 C -0.063530 0.002969 0.000661 0.004732 -0.035009 0.320155 2 C 0.211940 -0.037534 0.005009 0.000533 0.007546 -0.072661 3 C -0.060808 0.358214 -0.042058 0.005050 0.000214 0.003316 4 C 0.003741 -0.035894 0.361421 -0.043885 0.004631 0.000238 5 C 0.000470 0.004369 -0.042349 0.359100 -0.043410 0.003012 6 C 0.004698 0.000626 0.004386 -0.042086 0.347442 -0.053267 7 Cl 16.900365 -0.000585 -0.000155 0.000010 -0.000174 -0.008749 8 H -0.000585 0.555407 -0.005623 -0.000176 0.000013 -0.000050 9 H -0.000155 -0.005623 0.595079 -0.005521 -0.000167 0.000002 10 H 0.000010 -0.000176 -0.005521 0.601853 -0.006236 -0.000057 11 H -0.000174 0.000013 -0.000167 -0.006236 0.582295 -0.001582 12 O -0.008749 -0.000050 0.000002 -0.000057 -0.001582 8.206445 13 H 0.030702 -0.000009 0.000000 0.000004 -0.000234 0.237926 13 1 C -0.027606 2 C -0.010887 3 C 0.000700 4 C -0.000047 5 C -0.000195 6 C 0.006392 7 Cl 0.030702 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000234 12 O 0.237926 13 H 0.337791 Mulliken atomic charges: 1 1 C 0.355301 2 C -0.130437 3 C -0.136115 4 C -0.132490 5 C -0.131781 6 C -0.156223 7 Cl -0.017924 8 H 0.158273 9 H 0.129315 10 H 0.126678 11 H 0.144670 12 O -0.634728 13 H 0.425461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355301 2 C -0.130437 3 C 0.022158 4 C -0.003175 5 C -0.005102 6 C -0.011553 7 Cl -0.017924 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.209267 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.445905 2 C 0.264101 3 C -0.017009 4 C -0.114231 5 C 0.056822 6 C -0.089420 7 Cl -0.320109 8 H 0.054283 9 H 0.015453 10 H 0.014734 11 H 0.037894 12 O -0.678245 13 H 0.329820 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445905 2 C 0.264101 3 C 0.037275 4 C -0.098778 5 C 0.071557 6 C -0.051525 7 Cl -0.320109 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.348425 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.8679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2265 Y= -0.5911 Z= 0.0000 Tot= 0.6330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2342 YY= -51.0389 ZZ= -55.3441 XY= 1.9407 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9715 YY= 0.1668 ZZ= -4.1383 XY= 1.9407 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8117 YYY= -7.5997 ZZZ= -0.0004 XYY= 1.9783 XXY= 9.2505 XXZ= 0.0002 XZZ= 7.6915 YZZ= 3.0900 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.5174 YYYY= -470.2264 ZZZZ= -56.0858 XXXY= 13.4812 XXXZ= 0.0057 YYYX= 4.1539 YYYZ= -0.0007 ZZZX= 0.0082 ZZZY= -0.0008 XXYY= -199.4131 XXZZ= -164.0039 YYZZ= -93.3276 XXYZ= -0.0004 YYXZ= 0.0020 ZZXY= 0.0400 N-N= 4.045432548572D+02 E-N=-2.616165952462D+03 KE= 7.627568386417D+02 Exact polarizability: 102.169 0.721 82.109 -0.001 0.000 27.569 Approx polarizability: 162.218 2.959 141.892 -0.002 0.000 41.505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631677 0.001160287 -0.000000005 2 6 0.001877554 -0.000788343 -0.000000032 3 6 0.000029121 0.000230680 -0.000000014 4 6 -0.000290826 0.000188227 0.000000015 5 6 0.000285735 -0.000262480 -0.000000005 6 6 -0.000180092 0.000220099 -0.000000014 7 17 -0.001452181 0.000168548 0.000000022 8 1 0.000078301 0.000077515 0.000000005 9 1 -0.000045591 -0.000131897 -0.000000006 10 1 -0.000228843 0.000049754 0.000000013 11 1 0.000058248 0.000044456 0.000000014 12 8 -0.001249151 -0.001117225 0.000000004 13 1 0.000486049 0.000160378 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877554 RMS 0.000545308 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.063243503 A.U. after 10 cycles Convg = 0.6985D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56154 -19.18987 -10.26653 -10.25283 -10.20563 Alpha occ. eigenvalues -- -10.20065 -10.19793 -10.19472 -9.47769 -7.24139 Alpha occ. eigenvalues -- -7.23216 -7.23174 -1.07414 -0.88953 -0.84086 Alpha occ. eigenvalues -- -0.75427 -0.73515 -0.62530 -0.61749 -0.55312 Alpha occ. eigenvalues -- -0.50769 -0.47794 -0.44993 -0.43460 -0.42767 Alpha occ. eigenvalues -- -0.40150 -0.37981 -0.36090 -0.35560 -0.33430 Alpha occ. eigenvalues -- -0.32904 -0.25402 -0.22979 Alpha virt. eigenvalues -- -0.01245 0.00304 0.01966 0.08212 0.10851 Alpha virt. eigenvalues -- 0.14427 0.15442 0.17294 0.18019 0.22886 Alpha virt. eigenvalues -- 0.27181 0.29076 0.31164 0.32459 0.39333 Alpha virt. eigenvalues -- 0.40880 0.43580 0.44869 0.48426 0.51836 Alpha virt. eigenvalues -- 0.52565 0.54274 0.57798 0.59135 0.59457 Alpha virt. eigenvalues -- 0.60023 0.60269 0.60484 0.61792 0.64977 Alpha virt. eigenvalues -- 0.65896 0.72515 0.73320 0.77002 0.81826 Alpha virt. eigenvalues -- 0.82514 0.83994 0.85002 0.86003 0.88979 Alpha virt. eigenvalues -- 0.89530 0.91420 0.93263 0.94955 0.99225 Alpha virt. eigenvalues -- 1.00043 1.03300 1.07167 1.08753 1.10014 Alpha virt. eigenvalues -- 1.15637 1.21758 1.23043 1.25623 1.32368 Alpha virt. eigenvalues -- 1.35333 1.41358 1.42964 1.45084 1.46736 Alpha virt. eigenvalues -- 1.48793 1.54036 1.68730 1.72062 1.75317 Alpha virt. eigenvalues -- 1.77972 1.84395 1.87126 1.91071 1.94880 Alpha virt. eigenvalues -- 1.95856 1.98026 2.06111 2.10761 2.12521 Alpha virt. eigenvalues -- 2.13234 2.23607 2.25729 2.29123 2.29329 Alpha virt. eigenvalues -- 2.40117 2.49234 2.52146 2.55216 2.64050 Alpha virt. eigenvalues -- 2.65116 2.71639 2.72303 2.73776 2.80657 Alpha virt. eigenvalues -- 2.94397 3.09045 3.37428 3.95675 4.06246 Alpha virt. eigenvalues -- 4.09020 4.17091 4.26321 4.34581 4.39879 Alpha virt. eigenvalues -- 4.71291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.548409 0.440324 -0.015947 -0.037203 -0.014371 0.533305 2 C 0.440324 5.231282 0.508669 -0.038252 -0.036188 -0.073451 3 C -0.015947 0.508669 4.893787 0.547544 -0.029979 -0.036011 4 C -0.037203 -0.038252 0.547544 4.854795 0.542956 -0.034153 5 C -0.014371 -0.036188 -0.029979 0.542956 4.841315 0.542919 6 C 0.533305 -0.073451 -0.036011 -0.034153 0.542919 4.955383 7 Cl -0.063801 0.206946 -0.060007 0.003719 0.000461 0.004737 8 H 0.002899 -0.038530 0.359286 -0.033985 0.004316 0.000639 9 H 0.000683 0.004850 -0.040519 0.363473 -0.040343 0.004235 10 H 0.004718 0.000539 0.004974 -0.041710 0.360550 -0.042167 11 H -0.037426 0.007601 0.000198 0.004705 -0.042905 0.347271 12 O 0.315297 -0.072823 0.003316 0.000227 0.002975 -0.052530 13 H -0.028761 -0.011158 0.000704 -0.000048 -0.000193 0.006425 7 8 9 10 11 12 1 C -0.063801 0.002899 0.000683 0.004718 -0.037426 0.315297 2 C 0.206946 -0.038530 0.004850 0.000539 0.007601 -0.072823 3 C -0.060007 0.359286 -0.040519 0.004974 0.000198 0.003316 4 C 0.003719 -0.033985 0.363473 -0.041710 0.004705 0.000227 5 C 0.000461 0.004316 -0.040343 0.360550 -0.042905 0.002975 6 C 0.004737 0.000639 0.004235 -0.042167 0.347271 -0.052530 7 Cl 16.916806 -0.000755 -0.000153 0.000010 -0.000179 -0.009361 8 H -0.000755 0.546545 -0.005382 -0.000170 0.000013 -0.000050 9 H -0.000153 -0.005382 0.572520 -0.005250 -0.000164 0.000002 10 H 0.000010 -0.000170 -0.005250 0.587689 -0.006206 -0.000056 11 H -0.000179 0.000013 -0.000164 -0.006206 0.589726 -0.001600 12 O -0.009361 -0.000050 0.000002 -0.000056 -0.001600 8.219564 13 H 0.031980 -0.000009 0.000000 0.000004 -0.000252 0.237055 13 1 C -0.028761 2 C -0.011158 3 C 0.000704 4 C -0.000048 5 C -0.000193 6 C 0.006425 7 Cl 0.031980 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000252 12 O 0.237055 13 H 0.345221 Mulliken atomic charges: 1 1 C 0.351873 2 C -0.129810 3 C -0.136014 4 C -0.132070 5 C -0.131513 6 C -0.156601 7 Cl -0.030403 8 H 0.165181 9 H 0.146049 10 H 0.137074 11 H 0.139219 12 O -0.642016 13 H 0.419031 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351873 2 C -0.129810 3 C 0.029167 4 C 0.013979 5 C 0.005561 6 C -0.017382 7 Cl -0.030403 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.222985 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.439909 2 C 0.266346 3 C -0.018969 4 C -0.108441 5 C 0.057962 6 C -0.089742 7 Cl -0.332883 8 H 0.059654 9 H 0.029188 10 H 0.023401 11 H 0.033712 12 O -0.683475 13 H 0.323338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439909 2 C 0.266346 3 C 0.040685 4 C -0.079253 5 C 0.081363 6 C -0.056030 7 Cl -0.332883 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.360137 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.5158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7193 Y= -0.9879 Z= 0.0000 Tot= 1.2220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8414 YY= -50.9636 ZZ= -55.3386 XY= 2.2556 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2065 YY= 0.0842 ZZ= -4.2907 XY= 2.2556 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4814 YYY= -9.9297 ZZZ= -0.0004 XYY= 0.8855 XXY= 8.0752 XXZ= 0.0002 XZZ= 7.3958 YZZ= 2.8819 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.8319 YYYY= -469.4671 ZZZZ= -56.0762 XXXY= 16.1970 XXXZ= 0.0056 YYYX= 5.8893 YYYZ= -0.0008 ZZZX= 0.0082 ZZZY= -0.0008 XXYY= -198.0734 XXZZ= -163.7683 YYZZ= -93.2619 XXYZ= -0.0004 YYXZ= 0.0020 ZZXY= 0.2544 N-N= 4.045432548572D+02 E-N=-2.616235340175D+03 KE= 7.627614824733D+02 Exact polarizability: 101.795 0.522 81.863 -0.001 0.000 27.571 Approx polarizability: 161.463 2.486 141.335 -0.002 0.000 41.506 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001203455 -0.001607980 0.000000015 2 6 0.000142758 0.000171627 0.000000006 3 6 0.000252407 -0.000074728 -0.000000017 4 6 -0.000281692 0.000121796 0.000000020 5 6 -0.000026852 -0.000317702 0.000000004 6 6 0.000574304 0.000179078 -0.000000024 7 17 -0.000169397 0.000310936 0.000000001 8 1 -0.000130610 0.000014672 0.000000005 9 1 0.000124711 0.000079230 -0.000000012 10 1 -0.000054039 -0.000120095 0.000000006 11 1 -0.000089185 0.000064769 0.000000013 12 8 0.001029358 0.001882184 -0.000000017 13 1 -0.000168307 -0.000703789 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882184 RMS 0.000507143 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.062359668 A.U. after 10 cycles Convg = 0.6682D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56391 -19.18479 -10.26569 -10.25417 -10.20953 Alpha occ. eigenvalues -- -10.20127 -10.19810 -10.19617 -9.48008 -7.24377 Alpha occ. eigenvalues -- -7.23455 -7.23415 -1.06924 -0.89134 -0.84219 Alpha occ. eigenvalues -- -0.75520 -0.73619 -0.62518 -0.61773 -0.55210 Alpha occ. eigenvalues -- -0.50899 -0.47887 -0.45154 -0.43565 -0.42593 Alpha occ. eigenvalues -- -0.39848 -0.38184 -0.36045 -0.35509 -0.33569 Alpha occ. eigenvalues -- -0.33149 -0.25520 -0.22954 Alpha virt. eigenvalues -- -0.01365 0.00208 0.01718 0.08843 0.10568 Alpha virt. eigenvalues -- 0.14225 0.15357 0.16659 0.17931 0.22995 Alpha virt. eigenvalues -- 0.27166 0.28842 0.30997 0.32347 0.39164 Alpha virt. eigenvalues -- 0.40481 0.43295 0.44820 0.48308 0.51732 Alpha virt. eigenvalues -- 0.52625 0.54210 0.57640 0.58985 0.59525 Alpha virt. eigenvalues -- 0.59851 0.59893 0.60432 0.61719 0.64831 Alpha virt. eigenvalues -- 0.65779 0.72894 0.73236 0.77058 0.81494 Alpha virt. eigenvalues -- 0.82279 0.83928 0.84885 0.85761 0.89091 Alpha virt. eigenvalues -- 0.89665 0.91089 0.93441 0.94599 0.99591 Alpha virt. eigenvalues -- 1.00099 1.03537 1.07056 1.08700 1.09835 Alpha virt. eigenvalues -- 1.15812 1.21638 1.22956 1.26155 1.32160 Alpha virt. eigenvalues -- 1.35569 1.41344 1.42826 1.45011 1.46615 Alpha virt. eigenvalues -- 1.48646 1.53891 1.68851 1.72649 1.75312 Alpha virt. eigenvalues -- 1.77991 1.84265 1.87340 1.91076 1.94823 Alpha virt. eigenvalues -- 1.96018 1.97954 2.05966 2.10676 2.12447 Alpha virt. eigenvalues -- 2.13131 2.23416 2.25828 2.29027 2.29219 Alpha virt. eigenvalues -- 2.40554 2.49502 2.52171 2.55121 2.63950 Alpha virt. eigenvalues -- 2.65176 2.71541 2.72218 2.73709 2.80522 Alpha virt. eigenvalues -- 2.94669 3.09079 3.37341 3.96172 4.05988 Alpha virt. eigenvalues -- 4.08985 4.17073 4.26153 4.34439 4.39789 Alpha virt. eigenvalues -- 4.71268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.537279 0.437256 -0.015805 -0.036377 -0.014909 0.532316 2 C 0.437256 5.237376 0.510115 -0.038432 -0.035656 -0.075477 3 C -0.015805 0.510115 4.899695 0.546557 -0.029302 -0.036023 4 C -0.036377 -0.038432 0.546557 4.863098 0.542002 -0.034460 5 C -0.014909 -0.035656 -0.029302 0.542002 4.840539 0.543017 6 C 0.532316 -0.075477 -0.036023 -0.034460 0.543017 4.952794 7 Cl -0.062570 0.204848 -0.061225 0.003839 0.000443 0.004770 8 H 0.003033 -0.039789 0.357123 -0.036836 0.004499 0.000599 9 H 0.000661 0.005068 -0.043653 0.361206 -0.041190 0.004403 10 H 0.004564 0.000569 0.004913 -0.043200 0.360843 -0.039708 11 H -0.034490 0.007289 0.000266 0.004476 -0.041038 0.349668 12 O 0.320791 -0.072748 0.003300 0.000243 0.002985 -0.053034 13 H -0.026951 -0.011703 0.000659 -0.000042 -0.000203 0.006424 7 8 9 10 11 12 1 C -0.062570 0.003033 0.000661 0.004564 -0.034490 0.320791 2 C 0.204848 -0.039789 0.005068 0.000569 0.007289 -0.072748 3 C -0.061225 0.357123 -0.043653 0.004913 0.000266 0.003300 4 C 0.003839 -0.036836 0.361206 -0.043200 0.004476 0.000243 5 C 0.000443 0.004499 -0.041190 0.360843 -0.041038 0.002985 6 C 0.004770 0.000599 0.004403 -0.039708 0.349668 -0.053034 7 Cl 16.927343 -0.000701 -0.000160 0.000011 -0.000174 -0.008293 8 H -0.000701 0.573128 -0.005809 -0.000175 0.000013 -0.000052 9 H -0.000160 -0.005809 0.597278 -0.005394 -0.000164 0.000002 10 H 0.000011 -0.000175 -0.005394 0.583438 -0.005896 -0.000055 11 H -0.000174 0.000013 -0.000164 -0.005896 0.562003 -0.001612 12 O -0.008293 -0.000052 0.000002 -0.000055 -0.001612 8.199683 13 H 0.029515 -0.000009 0.000000 0.000004 -0.000219 0.237928 13 1 C -0.026951 2 C -0.011703 3 C 0.000659 4 C -0.000042 5 C -0.000203 6 C 0.006424 7 Cl 0.029515 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000219 12 O 0.237928 13 H 0.340989 Mulliken atomic charges: 1 1 C 0.355202 2 C -0.128715 3 C -0.136619 4 C -0.132075 5 C -0.132028 6 C -0.155289 7 Cl -0.037645 8 H 0.144977 9 H 0.127753 10 H 0.140087 11 H 0.159880 12 O -0.629137 13 H 0.423609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355202 2 C -0.128715 3 C 0.008358 4 C -0.004322 5 C 0.008059 6 C 0.004591 7 Cl -0.037645 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.205528 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.450196 2 C 0.260857 3 C -0.018450 4 C -0.115772 5 C 0.061989 6 C -0.090138 7 Cl -0.336979 8 H 0.044472 9 H 0.014286 10 H 0.025857 11 H 0.050063 12 O -0.671636 13 H 0.325256 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.450196 2 C 0.260857 3 C 0.026022 4 C -0.101486 5 C 0.087846 6 C -0.040076 7 Cl -0.336979 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.346381 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.6901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7129 Y= -0.2005 Z= 0.0000 Tot= 0.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9352 YY= -51.0888 ZZ= -55.3541 XY= 1.8117 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1908 YY= 0.0372 ZZ= -4.2281 XY= 1.8117 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3251 YYY= -5.4445 ZZZ= -0.0004 XYY= 1.2098 XXY= 10.4362 XXZ= 0.0002 XZZ= 7.3939 YZZ= 3.3116 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.9198 YYYY= -470.6715 ZZZZ= -56.1167 XXXY= 13.0734 XXXZ= 0.0056 YYYX= 3.0659 YYYZ= -0.0007 ZZZX= 0.0082 ZZZY= -0.0007 XXYY= -198.9669 XXZZ= -163.8544 YYZZ= -93.3832 XXYZ= -0.0004 YYXZ= 0.0020 ZZXY= -0.0228 N-N= 4.045432548572D+02 E-N=-2.616193763192D+03 KE= 7.627582865124D+02 Exact polarizability: 101.906 0.812 82.072 -0.001 0.000 27.574 Approx polarizability: 161.708 3.112 141.813 -0.002 0.000 41.511 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338551 0.001629830 -0.000000024 2 6 -0.000087886 -0.000305578 0.000000009 3 6 -0.000110517 0.000085269 -0.000000008 4 6 0.000231947 -0.000091335 0.000000011 5 6 0.000115538 0.000238394 0.000000004 6 6 -0.000576552 0.000103864 -0.000000001 7 17 0.000084749 -0.000311007 -0.000000005 8 1 0.000092554 -0.000059188 -0.000000001 9 1 -0.000150624 -0.000077282 -0.000000009 10 1 0.000032562 0.000122735 0.000000004 11 1 0.000049870 -0.000100537 0.000000008 12 8 -0.001103366 -0.001913270 0.000000015 13 1 0.000083175 0.000678106 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913270 RMS 0.000520411 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.062704463 A.U. after 8 cycles Convg = 0.4668D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56272 -19.18731 -10.26611 -10.25350 -10.20757 Alpha occ. eigenvalues -- -10.20095 -10.19704 -10.19640 -9.47888 -7.24257 Alpha occ. eigenvalues -- -7.23335 -7.23294 -1.07167 -0.89042 -0.84151 Alpha occ. eigenvalues -- -0.75473 -0.73566 -0.62520 -0.61760 -0.55261 Alpha occ. eigenvalues -- -0.50831 -0.47838 -0.45073 -0.43511 -0.42675 Alpha occ. eigenvalues -- -0.39994 -0.38089 -0.36068 -0.35541 -0.33499 Alpha occ. eigenvalues -- -0.33026 -0.25461 -0.22967 Alpha virt. eigenvalues -- -0.01305 0.00257 0.01845 0.08530 0.10748 Alpha virt. eigenvalues -- 0.14325 0.15398 0.17065 0.17857 0.22941 Alpha virt. eigenvalues -- 0.27176 0.28956 0.31082 0.32399 0.39248 Alpha virt. eigenvalues -- 0.40674 0.43444 0.44846 0.48368 0.51772 Alpha virt. eigenvalues -- 0.52610 0.54244 0.57724 0.59045 0.59501 Alpha virt. eigenvalues -- 0.59928 0.60093 0.60457 0.61753 0.64905 Alpha virt. eigenvalues -- 0.65837 0.72708 0.73280 0.77025 0.81708 Alpha virt. eigenvalues -- 0.82375 0.83955 0.84938 0.85883 0.89036 Alpha virt. eigenvalues -- 0.89602 0.91240 0.93358 0.94774 0.99404 Alpha virt. eigenvalues -- 1.00073 1.03421 1.07111 1.08727 1.09921 Alpha virt. eigenvalues -- 1.15723 1.21699 1.23001 1.25888 1.32264 Alpha virt. eigenvalues -- 1.35453 1.41350 1.42896 1.45045 1.46676 Alpha virt. eigenvalues -- 1.48719 1.53964 1.68792 1.72357 1.75316 Alpha virt. eigenvalues -- 1.77983 1.84333 1.87232 1.91075 1.94851 Alpha virt. eigenvalues -- 1.95938 1.97990 2.06039 2.10719 2.12485 Alpha virt. eigenvalues -- 2.13183 2.23512 2.25779 2.29075 2.29274 Alpha virt. eigenvalues -- 2.40337 2.49368 2.52159 2.55170 2.64000 Alpha virt. eigenvalues -- 2.65147 2.71591 2.72261 2.73742 2.80590 Alpha virt. eigenvalues -- 2.94533 3.09062 3.37385 3.95925 4.06118 Alpha virt. eigenvalues -- 4.09004 4.17082 4.26237 4.34510 4.39835 Alpha virt. eigenvalues -- 4.71280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.542749 0.438816 -0.015855 -0.036792 -0.014638 0.532838 2 C 0.438816 5.234310 0.509374 -0.038332 -0.035939 -0.074448 3 C -0.015855 0.509374 4.896687 0.547046 -0.029634 -0.036025 4 C -0.036792 -0.038332 0.547046 4.858845 0.542523 -0.034302 5 C -0.014638 -0.035939 -0.029634 0.542523 4.840886 0.542971 6 C 0.532838 -0.074448 -0.036025 -0.034302 0.542971 4.954009 7 Cl -0.063200 0.205916 -0.060624 0.003779 0.000452 0.004753 8 H 0.002965 -0.039159 0.358302 -0.035387 0.004406 0.000620 9 H 0.000672 0.004958 -0.042063 0.362421 -0.040770 0.004318 10 H 0.004640 0.000553 0.004944 -0.042459 0.360700 -0.040934 11 H -0.035931 0.007443 0.000233 0.004589 -0.041966 0.348566 12 O 0.318036 -0.072792 0.003309 0.000235 0.002981 -0.052778 13 H -0.027852 -0.011432 0.000681 -0.000045 -0.000198 0.006423 7 8 9 10 11 12 1 C -0.063200 0.002965 0.000672 0.004640 -0.035931 0.318036 2 C 0.205916 -0.039159 0.004958 0.000553 0.007443 -0.072792 3 C -0.060624 0.358302 -0.042063 0.004944 0.000233 0.003309 4 C 0.003779 -0.035387 0.362421 -0.042459 0.004589 0.000235 5 C 0.000452 0.004406 -0.040770 0.360700 -0.041966 0.002981 6 C 0.004753 0.000620 0.004318 -0.040934 0.348566 -0.052778 7 Cl 16.922120 -0.000729 -0.000156 0.000010 -0.000177 -0.008824 8 H -0.000729 0.559643 -0.005591 -0.000173 0.000013 -0.000051 9 H -0.000156 -0.005591 0.584742 -0.005321 -0.000164 0.000002 10 H 0.000010 -0.000173 -0.005321 0.585559 -0.006049 -0.000056 11 H -0.000177 0.000013 -0.000164 -0.006049 0.575661 -0.001605 12 O -0.008824 -0.000051 0.000002 -0.000056 -0.001605 8.209624 13 H 0.030728 -0.000009 0.000000 0.000004 -0.000235 0.237521 13 1 C -0.027852 2 C -0.011432 3 C 0.000681 4 C -0.000045 5 C -0.000198 6 C 0.006423 7 Cl 0.030728 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000235 12 O 0.237521 13 H 0.343074 Mulliken atomic charges: 1 1 C 0.353552 2 C -0.129269 3 C -0.136374 4 C -0.132120 5 C -0.131773 6 C -0.156010 7 Cl -0.034047 8 H 0.155149 9 H 0.136954 10 H 0.138580 11 H 0.149621 12 O -0.635604 13 H 0.421339 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353552 2 C -0.129269 3 C 0.018776 4 C 0.004834 5 C 0.006807 6 C -0.006389 7 Cl -0.034047 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.214264 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.445084 2 C 0.263612 3 C -0.018750 4 C -0.112141 5 C 0.059987 6 C -0.089980 7 Cl -0.334948 8 H 0.052106 9 H 0.021774 10 H 0.024626 11 H 0.041939 12 O -0.677594 13 H 0.324285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445084 2 C 0.263612 3 C 0.033356 4 C -0.090367 5 C 0.084613 6 C -0.048042 7 Cl -0.334948 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.353308 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.6009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7164 Y= -0.5945 Z= -0.1324 Tot= 0.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8876 YY= -51.0242 ZZ= -55.3464 XY= 2.0337 XZ= 0.0353 YZ= 0.0127 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1985 YY= 0.0619 ZZ= -4.2603 XY= 2.0337 XZ= 0.0353 YZ= 0.0127 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3997 YYY= -7.6906 ZZZ= -0.1674 XYY= 1.0443 XXY= 9.2558 XXZ= -0.3953 XZZ= 7.3946 YZZ= 3.0967 YYZ= -0.2264 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.3669 YYYY= -470.0422 ZZZZ= -56.0966 XXXY= 14.6388 XXXZ= 0.2327 YYYX= 4.4770 YYYZ= 0.0046 ZZZX= 0.0367 ZZZY= 0.0212 XXYY= -198.5095 XXZZ= -163.8110 YYZZ= -93.3214 XXYZ= 0.1032 YYXZ= 0.0867 ZZXY= 0.1159 N-N= 4.045432548572D+02 E-N=-2.616214815026D+03 KE= 7.627598792033D+02 Exact polarizability: 101.849 0.666 81.962 0.003 -0.001 27.573 Approx polarizability: 161.580 2.795 141.561 0.002 -0.003 41.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058212 0.000003648 -0.000326949 2 6 0.000026548 -0.000063193 0.000111739 3 6 0.000067980 0.000005604 0.000147076 4 6 -0.000022965 0.000017036 0.000262225 5 6 0.000046648 -0.000043109 0.000181757 6 6 0.000003439 0.000144005 0.000284693 7 17 -0.000043077 0.000001820 0.000156290 8 1 -0.000022940 -0.000007368 -0.000232448 9 1 -0.000007875 0.000012425 -0.000231571 10 1 -0.000010692 0.000000569 -0.000215523 11 1 -0.000015340 -0.000033306 -0.000243231 12 8 -0.000031915 -0.000027412 0.000731073 13 1 -0.000048022 -0.000010719 -0.000625129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731073 RMS 0.000198292 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. 134 basis functions, 268 primitive gaussians, 134 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.5432548572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 404.5432548572 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) = -767.062704478 A.U. after 8 cycles Convg = 0.4821D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 134 NOA= 33 NOB= 33 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56272 -19.18731 -10.26611 -10.25350 -10.20757 Alpha occ. eigenvalues -- -10.20095 -10.19704 -10.19640 -9.47888 -7.24257 Alpha occ. eigenvalues -- -7.23335 -7.23294 -1.07167 -0.89042 -0.84151 Alpha occ. eigenvalues -- -0.75473 -0.73566 -0.62520 -0.61760 -0.55261 Alpha occ. eigenvalues -- -0.50831 -0.47838 -0.45073 -0.43511 -0.42675 Alpha occ. eigenvalues -- -0.39994 -0.38089 -0.36068 -0.35541 -0.33499 Alpha occ. eigenvalues -- -0.33026 -0.25461 -0.22967 Alpha virt. eigenvalues -- -0.01305 0.00257 0.01845 0.08530 0.10748 Alpha virt. eigenvalues -- 0.14325 0.15398 0.17065 0.17857 0.22941 Alpha virt. eigenvalues -- 0.27176 0.28956 0.31082 0.32399 0.39248 Alpha virt. eigenvalues -- 0.40674 0.43444 0.44846 0.48368 0.51773 Alpha virt. eigenvalues -- 0.52610 0.54244 0.57724 0.59045 0.59501 Alpha virt. eigenvalues -- 0.59928 0.60093 0.60457 0.61753 0.64905 Alpha virt. eigenvalues -- 0.65837 0.72708 0.73280 0.77025 0.81708 Alpha virt. eigenvalues -- 0.82375 0.83955 0.84938 0.85883 0.89036 Alpha virt. eigenvalues -- 0.89602 0.91240 0.93358 0.94774 0.99404 Alpha virt. eigenvalues -- 1.00073 1.03421 1.07111 1.08727 1.09921 Alpha virt. eigenvalues -- 1.15723 1.21699 1.23001 1.25888 1.32264 Alpha virt. eigenvalues -- 1.35453 1.41350 1.42896 1.45045 1.46676 Alpha virt. eigenvalues -- 1.48719 1.53964 1.68792 1.72357 1.75316 Alpha virt. eigenvalues -- 1.77983 1.84333 1.87232 1.91075 1.94851 Alpha virt. eigenvalues -- 1.95938 1.97990 2.06039 2.10719 2.12485 Alpha virt. eigenvalues -- 2.13183 2.23512 2.25779 2.29075 2.29274 Alpha virt. eigenvalues -- 2.40337 2.49368 2.52159 2.55170 2.64000 Alpha virt. eigenvalues -- 2.65147 2.71591 2.72261 2.73742 2.80590 Alpha virt. eigenvalues -- 2.94533 3.09062 3.37385 3.95925 4.06118 Alpha virt. eigenvalues -- 4.09004 4.17082 4.26237 4.34510 4.39835 Alpha virt. eigenvalues -- 4.71280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.542749 0.438816 -0.015855 -0.036793 -0.014638 0.532838 2 C 0.438816 5.234310 0.509374 -0.038332 -0.035939 -0.074448 3 C -0.015855 0.509374 4.896687 0.547046 -0.029634 -0.036025 4 C -0.036793 -0.038332 0.547046 4.858845 0.542523 -0.034302 5 C -0.014638 -0.035939 -0.029634 0.542523 4.840886 0.542971 6 C 0.532838 -0.074448 -0.036025 -0.034302 0.542971 4.954009 7 Cl -0.063200 0.205916 -0.060624 0.003779 0.000452 0.004753 8 H 0.002965 -0.039159 0.358302 -0.035387 0.004406 0.000620 9 H 0.000672 0.004958 -0.042063 0.362421 -0.040770 0.004318 10 H 0.004640 0.000553 0.004944 -0.042459 0.360700 -0.040934 11 H -0.035931 0.007443 0.000233 0.004589 -0.041966 0.348566 12 O 0.318036 -0.072792 0.003309 0.000235 0.002981 -0.052778 13 H -0.027852 -0.011432 0.000681 -0.000045 -0.000198 0.006423 7 8 9 10 11 12 1 C -0.063200 0.002965 0.000672 0.004640 -0.035931 0.318036 2 C 0.205916 -0.039159 0.004958 0.000553 0.007443 -0.072792 3 C -0.060624 0.358302 -0.042063 0.004944 0.000233 0.003309 4 C 0.003779 -0.035387 0.362421 -0.042459 0.004589 0.000235 5 C 0.000452 0.004406 -0.040770 0.360700 -0.041966 0.002981 6 C 0.004753 0.000620 0.004318 -0.040934 0.348566 -0.052778 7 Cl 16.922121 -0.000729 -0.000156 0.000010 -0.000177 -0.008824 8 H -0.000729 0.559643 -0.005591 -0.000173 0.000013 -0.000051 9 H -0.000156 -0.005591 0.584742 -0.005321 -0.000164 0.000002 10 H 0.000010 -0.000173 -0.005321 0.585558 -0.006049 -0.000056 11 H -0.000177 0.000013 -0.000164 -0.006049 0.575660 -0.001605 12 O -0.008824 -0.000051 0.000002 -0.000056 -0.001605 8.209624 13 H 0.030728 -0.000009 0.000000 0.000004 -0.000235 0.237521 13 1 C -0.027852 2 C -0.011432 3 C 0.000681 4 C -0.000045 5 C -0.000198 6 C 0.006423 7 Cl 0.030728 8 H -0.000009 9 H 0.000000 10 H 0.000004 11 H -0.000235 12 O 0.237521 13 H 0.343074 Mulliken atomic charges: 1 1 C 0.353552 2 C -0.129269 3 C -0.136374 4 C -0.132120 5 C -0.131773 6 C -0.156010 7 Cl -0.034048 8 H 0.155149 9 H 0.136954 10 H 0.138580 11 H 0.149621 12 O -0.635604 13 H 0.421339 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353552 2 C -0.129269 3 C 0.018776 4 C 0.004835 5 C 0.006807 6 C -0.006389 7 Cl -0.034048 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.214265 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.445084 2 C 0.263612 3 C -0.018750 4 C -0.112141 5 C 0.059987 6 C -0.089980 7 Cl -0.334949 8 H 0.052106 9 H 0.021774 10 H 0.024627 11 H 0.041939 12 O -0.677593 13 H 0.324285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445084 2 C 0.263612 3 C 0.033356 4 C -0.090367 5 C 0.084614 6 C -0.048041 7 Cl -0.334949 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.353309 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1076.6008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7164 Y= -0.5945 Z= 0.1324 Tot= 0.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8875 YY= -51.0242 ZZ= -55.3464 XY= 2.0337 XZ= -0.0356 YZ= -0.0127 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1985 YY= 0.0619 ZZ= -4.2603 XY= 2.0337 XZ= -0.0356 YZ= -0.0127 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3996 YYY= -7.6906 ZZZ= 0.1666 XYY= 1.0442 XXY= 9.2558 XXZ= 0.3958 XZZ= 7.3945 YZZ= 3.0967 YYZ= 0.2263 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.3667 YYYY= -470.0422 ZZZZ= -56.0966 XXXY= 14.6389 XXXZ= -0.2215 YYYX= 4.4770 YYYZ= -0.0061 ZZZX= -0.0204 ZZZY= -0.0228 XXYY= -198.5095 XXZZ= -163.8110 YYZZ= -93.3214 XXYZ= -0.1040 YYXZ= -0.0827 ZZXY= 0.1159 N-N= 4.045432548572D+02 E-N=-2.616214816730D+03 KE= 7.627598792727D+02 Exact polarizability: 101.849 0.666 81.962 -0.005 0.002 27.573 Approx polarizability: 161.580 2.795 141.561 -0.006 0.004 41.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058210 0.000003622 0.000326941 2 6 0.000026479 -0.000063164 -0.000111725 3 6 0.000067974 0.000005592 -0.000147101 4 6 -0.000022967 0.000017031 -0.000262194 5 6 0.000046632 -0.000043095 -0.000181749 6 6 0.000003432 0.000144002 -0.000284717 7 17 -0.000043028 0.000001812 -0.000156295 8 1 -0.000022933 -0.000007374 0.000232453 9 1 -0.000007866 0.000012428 0.000231550 10 1 -0.000010676 0.000000567 0.000215533 11 1 -0.000015333 -0.000033312 0.000243252 12 8 -0.000031907 -0.000027381 -0.000731074 13 1 -0.000048017 -0.000010726 0.000625126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731074 RMS 0.000198291 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9250181270D-04 Isotropic polarizability= 70.46 Bohr**3. 1 2 3 1 0.101853D+03 2 0.666771D+00 0.819638D+02 3 -0.139406D-02 0.180856D-03 0.275726D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.6220760832D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 2.2870213546D-03 Max difference in off-diagonal hyperpolarizabilities= 3.8622262615D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.162286D+03 K= 2 block: 1 2 1 -0.292596D+02 2 -0.766415D+02 -0.554810D+02 K= 3 block: 1 2 3 1 0.300581D-02 2 0.270134D-03 0.124496D-02 3 0.212102D+01 -0.782621D+00 -0.125672D-03 Full mass-weighted force constant matrix: Low frequencies --- -9.3921 -9.1199 -2.3691 -0.0017 0.0036 0.0039 Low frequencies --- 159.7072 256.1658 265.8112 Diagonal vibrational polarizability: 5.7568158 6.9434334 22.0702105 Diagonal vibrational hyperpolarizability: -22.0745524 6.8440202 -0.0017334 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 -- 159.7033 256.1657 265.8109 Red. masses -- 5.0433 8.9505 5.4112 Frc consts -- 0.0758 0.3460 0.2253 IR Inten -- 0.1686 2.6480 0.4350 Raman Activ -- 2.9699 0.7427 1.9114 Depolar (P) -- 0.7500 0.7009 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.03 -0.16 0.00 0.00 0.00 0.22 2 6 0.00 0.00 -0.14 -0.09 -0.18 0.00 0.00 0.00 0.33 3 6 0.00 0.00 -0.27 -0.13 -0.15 0.00 0.00 0.00 0.15 4 6 0.00 0.00 -0.11 -0.12 0.01 0.00 0.00 0.00 -0.25 5 6 0.00 0.00 0.23 -0.02 0.06 0.00 0.00 0.00 -0.13 6 6 0.00 0.00 0.22 0.06 0.01 0.00 0.00 0.00 0.24 7 17 0.00 0.00 0.16 -0.03 0.32 0.00 0.00 0.00 -0.06 8 1 0.00 0.00 -0.42 -0.22 -0.20 0.00 0.00 0.00 0.12 9 1 0.00 0.00 -0.19 -0.22 0.08 0.00 0.00 0.00 -0.58 10 1 0.00 0.00 0.46 -0.01 0.13 0.00 0.00 0.00 -0.37 11 1 0.00 0.00 0.40 0.14 0.04 0.00 0.00 0.00 0.24 12 8 0.00 0.00 -0.24 0.27 -0.35 0.00 0.00 0.00 -0.23 13 1 0.00 0.00 -0.35 0.21 -0.59 0.00 0.00 0.00 -0.28 4 5 6 A A A Frequencies -- 375.9900 413.3380 448.4471 Red. masses -- 9.1510 1.0939 3.3282 Frc consts -- 0.7622 0.1101 0.3944 IR Inten -- 2.1756 121.0292 0.0132 Raman Activ -- 3.9628 2.1993 0.0502 Depolar (P) -- 0.3491 0.7500 0.7500 Depolar (U) -- 0.5176 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 0.12 2 6 0.09 -0.16 0.00 0.00 0.00 0.03 0.00 0.00 0.29 3 6 -0.18 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.21 4 6 -0.21 0.17 0.00 0.00 0.00 0.01 0.00 0.00 0.04 5 6 -0.20 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.15 6 6 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.21 7 17 0.35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 -0.43 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.61 9 1 -0.24 0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 10 1 -0.19 0.26 0.00 0.00 0.00 -0.02 0.00 0.00 0.22 11 1 0.23 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 -0.56 12 8 -0.29 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 -0.05 13 1 -0.22 0.22 0.00 0.00 0.00 -0.99 0.00 0.00 0.24 7 8 9 A A A Frequencies -- 495.6528 549.8939 564.0304 Red. masses -- 4.9633 3.9532 7.8411 Frc consts -- 0.7184 0.7043 1.4697 IR Inten -- 11.8681 0.2528 3.9316 Raman Activ -- 4.3566 0.2278 8.4969 Depolar (P) -- 0.5139 0.7500 0.4110 Depolar (U) -- 0.6789 0.8571 0.5826 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.00 0.00 0.00 0.28 -0.19 -0.16 0.00 2 6 0.03 -0.17 0.00 0.00 0.00 -0.13 0.08 -0.05 0.00 3 6 -0.04 -0.16 0.00 0.00 0.00 -0.17 0.26 -0.06 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.27 0.34 0.25 0.00 5 6 0.18 0.08 0.00 0.00 0.00 -0.22 0.10 0.18 0.00 6 6 0.27 -0.04 0.00 0.00 0.00 0.11 -0.10 0.25 0.00 7 17 -0.13 0.05 0.00 0.00 0.00 0.02 -0.08 -0.02 0.00 8 1 -0.11 -0.19 0.00 0.00 0.00 -0.33 0.15 -0.11 0.00 9 1 -0.17 0.11 0.00 0.00 0.00 0.44 0.27 0.31 0.00 10 1 0.20 0.23 0.00 0.00 0.00 -0.64 0.06 -0.14 0.00 11 1 0.40 0.00 0.00 0.00 0.00 -0.16 0.10 0.32 0.00 12 8 -0.19 0.16 0.00 0.00 0.00 -0.09 -0.22 -0.27 0.00 13 1 -0.07 0.59 0.00 0.00 0.00 -0.07 -0.22 -0.22 0.00 10 11 12 A A A Frequencies -- 685.9272 707.5161 763.1636 Red. masses -- 6.7885 4.6732 1.2371 Frc consts -- 1.8818 1.3783 0.4245 IR Inten -- 24.4514 0.2173 53.9629 Raman Activ -- 8.3799 0.4252 1.9648 Depolar (P) -- 0.1562 0.7500 0.7500 Depolar (U) -- 0.2702 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.17 0.00 0.00 0.00 0.36 0.00 0.00 -0.07 2 6 0.28 0.08 0.00 0.00 0.00 -0.29 0.00 0.00 -0.03 3 6 0.04 0.38 0.00 0.00 0.00 0.16 0.00 0.00 0.06 4 6 0.01 0.14 0.00 0.00 0.00 -0.18 0.00 0.00 0.07 5 6 -0.24 -0.02 0.00 0.00 0.00 0.20 0.00 0.00 0.06 6 6 0.12 -0.32 0.00 0.00 0.00 -0.14 0.00 0.00 0.04 7 17 -0.11 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.06 0.34 0.00 0.00 0.00 0.33 0.00 0.00 -0.43 9 1 0.35 -0.12 0.00 0.00 0.00 -0.23 0.00 0.00 -0.69 10 1 -0.22 0.13 0.00 0.00 0.00 0.04 0.00 0.00 -0.49 11 1 0.37 -0.22 0.00 0.00 0.00 -0.71 0.00 0.00 -0.28 12 8 -0.03 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 13 1 0.01 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 847.2391 859.6494 936.1189 Red. masses -- 5.9314 1.3787 1.3309 Frc consts -- 2.5085 0.6003 0.6871 IR Inten -- 10.9352 1.4760 2.5596 Raman Activ -- 10.5284 4.6722 0.6682 Depolar (P) -- 0.1183 0.7500 0.7500 Depolar (U) -- 0.2116 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.07 0.00 0.00 0.03 2 6 -0.10 0.18 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 3 6 -0.12 0.27 0.00 0.00 0.00 0.09 0.00 0.00 -0.11 4 6 -0.13 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.08 5 6 0.36 -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 6 6 0.15 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 7 17 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.21 0.42 0.00 0.00 0.00 -0.53 0.00 0.00 0.69 9 1 -0.19 -0.13 0.00 0.00 0.00 -0.27 0.00 0.00 -0.49 10 1 0.40 0.27 0.00 0.00 0.00 0.36 0.00 0.00 -0.27 11 1 0.03 -0.02 0.00 0.00 0.00 0.69 0.00 0.00 0.44 12 8 -0.17 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.17 -0.21 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 975.1243 1048.0904 1068.3383 Red. masses -- 1.2461 5.3345 2.0721 Frc consts -- 0.6981 3.4526 1.3934 IR Inten -- 0.0357 44.6783 8.1824 Raman Activ -- 0.1262 16.0634 4.5356 Depolar (P) -- 0.7500 0.1268 0.1544 Depolar (U) -- 0.8571 0.2250 0.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.09 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.01 0.34 -0.07 0.00 -0.14 0.08 0.00 3 6 0.00 0.00 0.03 0.03 0.05 0.00 0.11 -0.08 0.00 4 6 0.00 0.00 -0.07 -0.16 -0.31 0.00 -0.01 -0.08 0.00 5 6 0.00 0.00 0.11 -0.07 0.02 0.00 -0.16 0.08 0.00 6 6 0.00 0.00 -0.06 -0.11 0.34 0.00 0.09 -0.01 0.00 7 17 0.00 0.00 0.00 -0.04 0.01 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 -0.23 0.18 0.10 0.00 0.62 0.13 0.00 9 1 0.00 0.00 0.49 0.02 -0.47 0.00 0.08 -0.17 0.00 10 1 0.00 0.00 -0.72 -0.10 -0.01 0.00 -0.13 0.35 0.00 11 1 0.00 0.00 0.41 0.15 0.46 0.00 0.55 0.18 0.00 12 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.02 0.00 13 1 0.00 0.00 0.00 0.09 0.30 0.00 -0.03 -0.04 0.00 19 20 21 A A A Frequencies -- 1150.1591 1189.6407 1228.2415 Red. masses -- 1.5890 1.0943 1.3956 Frc consts -- 1.2385 0.9125 1.2405 IR Inten -- 4.5689 1.8220 117.0231 Raman Activ -- 3.6751 5.2411 1.7755 Depolar (P) -- 0.4739 0.7168 0.7346 Depolar (U) -- 0.6431 0.8350 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.00 -0.01 0.00 0.12 -0.05 0.00 2 6 0.13 0.02 0.00 0.01 0.01 0.00 -0.07 0.01 0.00 3 6 0.10 -0.07 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 4 6 -0.09 0.00 0.00 -0.05 0.04 0.00 0.02 0.01 0.00 5 6 0.02 0.05 0.00 0.00 -0.06 0.00 -0.02 0.04 0.00 6 6 -0.02 -0.07 0.00 0.01 0.00 0.00 -0.06 0.01 0.00 7 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.27 -0.01 0.00 0.30 0.13 0.00 0.37 0.18 0.00 9 1 -0.46 0.28 0.00 -0.52 0.40 0.00 -0.04 0.07 0.00 10 1 0.08 0.54 0.00 -0.07 -0.59 0.00 -0.03 -0.05 0.00 11 1 -0.43 -0.24 0.00 0.30 0.12 0.00 -0.50 -0.16 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 13 1 -0.06 -0.19 0.00 0.01 0.01 0.00 0.20 0.69 0.00 22 23 24 A A A Frequencies -- 1293.1327 1345.0978 1389.1626 Red. masses -- 2.4758 3.0522 1.9436 Frc consts -- 2.4392 3.2536 2.2099 IR Inten -- 74.7329 25.5126 31.5733 Raman Activ -- 4.1338 5.4412 3.4094 Depolar (P) -- 0.1034 0.1604 0.7448 Depolar (U) -- 0.1874 0.2765 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 0.00 0.08 0.21 0.00 -0.13 0.04 0.00 2 6 0.07 0.22 0.00 0.01 -0.15 0.00 -0.05 -0.07 0.00 3 6 0.00 -0.12 0.00 0.09 0.00 0.00 0.14 0.06 0.00 4 6 0.02 -0.06 0.00 -0.12 0.09 0.00 -0.06 0.05 0.00 5 6 -0.05 0.01 0.00 -0.09 -0.07 0.00 0.00 -0.15 0.00 6 6 0.01 0.00 0.00 0.20 0.10 0.00 0.03 0.02 0.00 7 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.69 -0.43 0.00 0.14 0.02 0.00 -0.28 -0.11 0.00 9 1 -0.24 0.13 0.00 0.30 -0.24 0.00 -0.10 0.08 0.00 10 1 -0.09 -0.18 0.00 -0.14 -0.43 0.00 0.08 0.43 0.00 11 1 0.14 0.06 0.00 -0.58 -0.19 0.00 0.21 0.09 0.00 12 8 -0.05 -0.13 0.00 -0.09 -0.07 0.00 0.04 -0.04 0.00 13 1 0.05 0.27 0.00 -0.13 -0.24 0.00 0.23 0.72 0.00 25 26 27 A A A Frequencies -- 1508.4673 1531.3283 1643.0502 Red. masses -- 2.3307 2.8647 5.5871 Frc consts -- 3.1247 3.9579 8.8867 IR Inten -- 4.1422 129.0027 18.6996 Raman Activ -- 1.3051 1.8532 8.7436 Depolar (P) -- 0.4096 0.7495 0.7395 Depolar (U) -- 0.5811 0.8568 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.00 0.07 0.22 0.00 0.27 -0.22 0.00 2 6 -0.09 -0.10 0.00 0.10 -0.10 0.00 -0.07 0.20 0.00 3 6 0.02 0.12 0.00 -0.19 -0.07 0.00 0.14 -0.09 0.00 4 6 0.16 -0.09 0.00 0.07 0.09 0.00 -0.24 0.23 0.00 5 6 -0.10 -0.09 0.00 0.03 -0.12 0.00 0.08 -0.26 0.00 6 6 -0.01 0.09 0.00 -0.14 -0.03 0.00 -0.16 0.10 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.25 0.03 0.00 0.51 0.24 0.00 -0.02 -0.17 0.00 9 1 -0.52 0.42 0.00 0.18 0.04 0.00 0.33 -0.20 0.00 10 1 -0.04 0.43 0.00 0.12 0.42 0.00 0.17 0.32 0.00 11 1 -0.14 0.06 0.00 0.49 0.23 0.00 0.07 0.21 0.00 12 8 -0.04 0.02 0.00 -0.03 -0.06 0.00 -0.03 0.05 0.00 13 1 -0.13 -0.37 0.00 0.00 0.04 0.00 -0.15 -0.45 0.00 28 29 30 A A A Frequencies -- 1657.2784 3196.2675 3209.7459 Red. masses -- 6.3630 1.0860 1.0901 Frc consts -- 10.2969 6.5370 6.6167 IR Inten -- 31.3606 2.7993 10.5844 Raman Activ -- 16.5268 56.5803 101.6310 Depolar (P) -- 0.7130 0.7393 0.6759 Depolar (U) -- 0.8325 0.8501 0.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.15 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.15 -0.07 0.00 0.03 0.04 0.00 0.03 0.05 0.00 5 6 0.15 0.26 0.00 -0.06 0.01 0.00 0.04 -0.01 0.00 6 6 -0.31 -0.20 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.34 -0.11 0.00 -0.07 0.17 0.00 -0.19 0.43 0.00 9 1 -0.01 -0.20 0.00 -0.33 -0.43 0.00 -0.39 -0.52 0.00 10 1 0.08 -0.35 0.00 0.76 -0.10 0.00 -0.42 0.06 0.00 11 1 0.45 0.09 0.00 -0.11 0.26 0.00 0.15 -0.37 0.00 12 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3219.7324 3225.3059 3697.8759 Red. masses -- 1.0933 1.0967 1.0650 Frc consts -- 6.6780 6.7219 8.5800 IR Inten -- 9.1229 6.3343 68.9465 Raman Activ -- 45.1230 237.6329 59.3451 Depolar (P) -- 0.2965 0.1241 0.1825 Depolar (U) -- 0.4573 0.2207 0.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.07 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.20 -0.45 0.00 -0.28 0.65 0.00 0.00 0.00 0.00 9 1 -0.06 -0.07 0.00 0.31 0.41 0.00 0.00 0.00 0.00 10 1 0.34 -0.04 0.00 0.32 -0.05 0.00 0.00 0.00 0.00 11 1 0.29 -0.74 0.00 0.13 -0.33 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.25 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 17 and mass 34.96885 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 128.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 609.606641179.785051789.39168 X 0.99955 0.03004 0.00002 Y -0.03004 0.99955 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14208 0.07341 0.04840 Rotational constants (GHZ): 2.96050 1.52972 1.00858 Zero-point vibrational energy 250645.7 (Joules/Mol) 59.90575 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.78 368.56 382.44 540.97 594.70 (Kelvin) 645.21 713.13 791.17 811.51 986.90 1017.96 1098.02 1218.99 1236.84 1346.86 1402.98 1507.97 1537.10 1654.82 1711.63 1767.16 1860.53 1935.29 1998.69 2170.35 2203.24 2363.98 2384.45 4598.71 4618.10 4632.47 4640.49 5320.41 Zero-point correction= 0.095466 (Hartree/Particle) Thermal correction to Energy= 0.102049 Thermal correction to Enthalpy= 0.102994 Thermal correction to Gibbs Free Energy= 0.064382 Sum of electronic and zero-point Energies= -766.967189 Sum of electronic and thermal Energies= -766.960606 Sum of electronic and thermal Enthalpies= -766.959662 Sum of electronic and thermal Free Energies= -766.998273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.037 25.444 81.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.454 Rotational 0.889 2.981 28.644 Vibrational 62.260 19.482 12.167 Vibration 1 0.622 1.892 2.553 Vibration 2 0.666 1.752 1.688 Vibration 3 0.672 1.736 1.623 Vibration 4 0.747 1.521 1.055 Vibration 5 0.777 1.441 0.915 Vibration 6 0.807 1.364 0.800 Vibration 7 0.851 1.260 0.669 Vibration 8 0.905 1.140 0.544 Vibration 9 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.243442D-29 -29.613605 -68.187845 Total V=0 0.198412D+15 14.297568 32.921366 Vib (Bot) 0.105314D-42 -42.977515 -98.959386 Vib (Bot) 1 0.126600D+01 0.102433 0.235860 Vib (Bot) 2 0.759648D+00 -0.119388 -0.274900 Vib (Bot) 3 0.728607D+00 -0.137507 -0.316621 Vib (Bot) 4 0.482222D+00 -0.316753 -0.729350 Vib (Bot) 5 0.426961D+00 -0.369611 -0.851062 Vib (Bot) 6 0.382884D+00 -0.416933 -0.960023 Vib (Bot) 7 0.332866D+00 -0.477730 -1.100014 Vib (Bot) 8 0.285416D+00 -0.544522 -1.253808 Vib (Bot) 9 0.274474D+00 -0.561498 -1.292898 Vib (V=0) 0.858337D+01 0.933658 2.149826 Vib (V=0) 1 0.186116D+01 0.269783 0.621199 Vib (V=0) 2 0.140943D+01 0.149044 0.343186 Vib (V=0) 3 0.138367D+01 0.141032 0.324737 Vib (V=0) 4 0.119465D+01 0.077241 0.177853 Vib (V=0) 5 0.115749D+01 0.063518 0.146256 Vib (V=0) 6 0.112976D+01 0.052987 0.122007 Vib (V=0) 7 0.110067D+01 0.041656 0.095916 Vib (V=0) 8 0.107573D+01 0.031702 0.072997 Vib (V=0) 9 0.107038D+01 0.029539 0.068016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569226D+08 7.755285 17.857203 Rotational 0.406093D+06 5.608625 12.914337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019033 -0.000054310 0.000000004 2 6 0.000067943 0.000000144 -0.000000007 3 6 0.000020549 -0.000065083 0.000000013 4 6 -0.000024570 0.000014602 -0.000000015 5 6 0.000057645 -0.000026971 -0.000000004 6 6 -0.000131235 -0.000058046 0.000000012 7 17 -0.000018188 0.000039578 0.000000002 8 1 -0.000002592 0.000024075 -0.000000003 9 1 -0.000014857 0.000001970 0.000000010 10 1 -0.000004200 0.000009051 -0.000000005 11 1 0.000025645 0.000026929 -0.000000010 12 8 0.000013222 0.000039629 0.000000001 13 1 -0.000008396 0.000048433 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131235 RMS 0.000034492 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000019( 1) -0.000054( 14) 0.000000( 27) 2 C 0.000068( 2) 0.000000( 15) 0.000000( 28) 3 C 0.000021( 3) -0.000065( 16) 0.000000( 29) 4 C -0.000025( 4) 0.000015( 17) 0.000000( 30) 5 C 0.000058( 5) -0.000027( 18) 0.000000( 31) 6 C -0.000131( 6) -0.000058( 19) 0.000000( 32) 7 Cl -0.000018( 7) 0.000040( 20) 0.000000( 33) 8 H -0.000003( 8) 0.000024( 21) 0.000000( 34) 9 H -0.000015( 9) 0.000002( 22) 0.000000( 35) 10 H -0.000004( 10) 0.000009( 23) 0.000000( 36) 11 H 0.000026( 11) 0.000027( 24) 0.000000( 37) 12 O 0.000013( 12) 0.000040( 25) 0.000000( 38) 13 H -0.000008( 13) 0.000048( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000131235 RMS 0.000034492 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 --- 0.00546 0.01038 0.01488 0.02454 0.02473 Eigenvalues --- 0.02890 0.03677 0.05289 0.05418 0.05839 Eigenvalues --- 0.07571 0.08171 0.08494 0.10037 0.12729 Eigenvalues --- 0.16825 0.17239 0.19958 0.20048 0.25013 Eigenvalues --- 0.25482 0.38143 0.46489 0.55039 0.68116 Eigenvalues --- 0.82019 0.85605 0.92785 1.04809 1.09923 Eigenvalues --- 1.14168 1.25938 1.29033 Angle between quadratic step and forces= 55.38 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000039 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.74945 0.00002 0.00000 0.00008 0.00006 -1.74939 Y1 -0.45822 -0.00005 0.00000 0.00003 0.00001 -0.45822 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 0.90170 0.00007 0.00000 0.00021 0.00020 0.90190 Y2 -0.42292 0.00000 0.00000 0.00000 -0.00005 -0.42296 Z2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X3 2.24631 0.00002 0.00000 0.00021 0.00021 2.24652 Y3 1.83909 -0.00007 0.00000 -0.00010 -0.00015 1.83894 Z3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X4 0.93918 -0.00002 0.00000 -0.00005 -0.00003 0.93915 Y4 4.12605 0.00001 0.00000 -0.00017 -0.00021 4.12584 Z4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X5 -1.70223 0.00006 0.00000 0.00004 0.00006 -1.70217 Y5 4.12011 -0.00003 0.00000 -0.00027 -0.00030 4.11982 Z5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 X6 -3.03606 -0.00013 0.00000 -0.00027 -0.00027 -3.03633 Y6 1.85403 -0.00006 0.00000 -0.00016 -0.00018 1.85385 Z6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X7 2.53087 -0.00002 0.00000 -0.00013 -0.00016 2.53071 Y7 -3.33857 0.00004 0.00000 0.00003 -0.00002 -3.33859 Z7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X8 4.29612 0.00000 0.00000 0.00021 0.00021 4.29632 Y8 1.79004 0.00002 0.00000 0.00039 0.00033 1.79037 Z8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X9 1.98043 -0.00001 0.00000 -0.00036 -0.00033 1.98010 Y9 5.89358 0.00000 0.00000 0.00000 -0.00005 5.89353 Z9 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 X10 -2.73397 0.00000 0.00000 0.00017 0.00019 -2.73377 Y10 5.89466 0.00001 0.00000 -0.00015 -0.00018 5.89449 Z10 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 X11 -5.08685 0.00003 0.00000 -0.00019 -0.00019 -5.08704 Y11 1.81344 0.00003 0.00000 0.00030 0.00029 1.81373 Z11 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 X12 -3.13571 0.00001 0.00000 0.00003 0.00001 -3.13570 Y12 -2.61616 0.00004 0.00000 0.00022 0.00020 -2.61597 Z12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X13 -1.99156 -0.00001 0.00000 0.00008 0.00004 -1.99151 Y13 -4.05569 0.00005 0.00000 0.00035 0.00033 -4.05536 Z13 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? 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REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 52 minutes 51.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 06:02:41 2010.