Entering Gaussian System, Link 0=g03 Input=c00012.gjf Output=c00012.log Initial command: l1.exe .\gxx.inp c00012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2532. 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; -------------- p-Chlorophenol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88722 -1.59522 0.00001 C 0.51084 -1.56651 0.00002 C 1.18775 -0.34651 0.00001 C 0.46111 0.84123 0. C -0.93501 0.82214 -0.00002 C -1.60803 -0.39547 -0.00001 H 1.07754 -2.49572 0.00003 H 2.27242 -0.32296 0.00002 Cl 1.31107 2.38327 -0.00001 H -1.49007 1.75436 -0.00003 H -2.69265 -0.43321 -0.00002 O -1.60503 -2.75833 0.00001 H -0.99188 -3.5095 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 -0.887221 -1.595220 0.000008 2 6 0 0.510839 -1.566511 0.000019 3 6 0 1.187750 -0.346505 0.000013 4 6 0 0.461112 0.841235 -0.000004 5 6 0 -0.935011 0.822138 -0.000015 6 6 0 -1.608030 -0.395465 -0.000009 7 1 0 1.077540 -2.495724 0.000033 8 1 0 2.272416 -0.322961 0.000022 9 17 0 1.311074 2.383271 -0.000012 10 1 0 -1.490074 1.754359 -0.000029 11 1 0 -2.692653 -0.433209 -0.000018 12 8 0 -1.605029 -2.758325 0.000013 13 1 0 -0.991878 -3.509498 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398354 0.000000 3 C 2.421734 1.395214 0.000000 4 C 2.784657 2.408259 1.392383 0.000000 5 C 2.417830 2.792154 2.423188 1.396253 0.000000 6 C 1.399635 2.420941 2.796209 2.410555 1.391227 7 H 2.161295 1.088388 2.152043 3.393417 3.880538 8 H 3.406163 2.156286 1.084921 2.153178 3.405707 9 Cl 4.545425 4.030031 2.732560 1.760770 2.735330 10 H 3.403397 3.877090 3.403582 2.154280 1.084957 11 H 2.147057 3.398048 3.881372 3.401535 2.159908 12 O 1.366771 2.428439 3.690053 4.150394 3.642614 13 H 1.917137 2.456289 3.841263 4.586944 4.332009 6 7 8 9 10 6 C 0.000000 7 H 3.409308 0.000000 8 H 3.881123 2.479643 0.000000 9 Cl 4.030204 4.884581 2.871911 0.000000 10 H 2.153057 4.965466 4.297859 2.870882 0.000000 11 H 1.085279 4.297479 4.966293 4.895139 2.496327 12 O 2.362862 2.695392 4.578818 5.910978 4.514148 13 H 3.174405 2.304393 4.561757 6.326793 5.287380 11 12 13 11 H 0.000000 12 O 2.566923 0.000000 13 H 3.515138 0.969647 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 -1.825281 0.015431 0.000008 2 6 0 -1.130891 -1.198331 0.000019 3 6 0 0.264285 -1.208706 0.000013 4 6 0 0.959320 -0.002201 -0.000004 5 6 0 0.274297 1.214462 -0.000015 6 6 0 -1.116906 1.222569 -0.000009 7 1 0 -1.675493 -2.140667 0.000033 8 1 0 0.804132 -2.149779 0.000022 9 17 0 2.720071 -0.010374 -0.000012 10 1 0 0.827110 2.148019 -0.000029 11 1 0 -1.669201 2.156808 -0.000018 12 8 0 -3.190073 0.088949 0.000013 13 1 0 -3.556121 -0.808951 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6290284 0.9647584 0.8236015 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.449280557922 0.029159944078 0.000014812607 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 -3.449280557922 0.029159944078 0.000014812607 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 -3.449280557922 0.029159944078 0.000014812607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.449280557922 0.029159944078 0.000014812607 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.137074530177 -2.264517349237 0.000036369091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.137074530177 -2.264517349237 0.000036369091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.137074530177 -2.264517349237 0.000036369091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.137074530177 -2.264517349237 0.000036369091 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.499425518310 -2.284123165108 0.000024855178 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 0.499425518310 -2.284123165108 0.000024855178 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 0.499425518310 -2.284123165108 0.000024855178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.499425518310 -2.284123165108 0.000024855178 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.812852491173 -0.004158546833 -0.000007924956 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 1.812852491173 -0.004158546833 -0.000007924956 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 1.812852491173 -0.004158546833 -0.000007924956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.812852491173 -0.004158546833 -0.000007924956 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.518346786527 2.294999914957 -0.000029098203 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 0.518346786527 2.294999914957 -0.000029098203 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 0.518346786527 2.294999914957 -0.000029098203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.518346786527 2.294999914957 -0.000029098203 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.110646633292 2.310321027189 -0.000017697864 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 -2.110646633292 2.310321027189 -0.000017697864 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 -2.110646633292 2.310321027189 -0.000017697864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.110646633292 2.310321027189 -0.000017697864 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.166223640893 -4.045274406097 0.000062373423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.166223640893 -4.045274406097 0.000062373423 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.519589963224 -4.062492771511 0.000041613837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.519589963224 -4.062492771511 0.000041613837 0.1612777588D+00 0.1000000000D+01 Atom Cl9 Shell 29 S 6 bf 95 - 95 5.140189500136 -0.019604715488 -0.000022813730 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 Cl9 Shell 30 SP 6 bf 96 - 99 5.140189500136 -0.019604715488 -0.000022813730 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 Cl9 Shell 31 SP 3 bf 100 - 103 5.140189500136 -0.019604715488 -0.000022813730 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 Cl9 Shell 32 SP 1 bf 104 - 107 5.140189500136 -0.019604715488 -0.000022813730 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl9 Shell 33 D 1 bf 108 - 113 5.140189500136 -0.019604715488 -0.000022813730 0.7500000000D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 1.563011863838 4.059166982460 -0.000054197546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 1.563011863838 4.059166982460 -0.000054197546 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -3.154332820713 4.075775728129 -0.000033595185 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 -3.154332820713 4.075775728129 -0.000033595185 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 -6.028363817364 0.168088734781 0.000024749921 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 -6.028363817364 0.168088734781 0.000024749921 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 -6.028363817364 0.168088734781 0.000024749921 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 -6.028363817364 0.168088734781 0.000024749921 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 133 - 133 -6.720094776560 -1.528696198193 0.000045744400 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 -6.720094776560 -1.528696198193 0.000045744400 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 393.1416032371 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) = -767.060324881 A.U. after 14 cycles Convg = 0.7891D-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. 33 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 237 with in-core refinement. Isotropic polarizability for W= 0.000000 71.04 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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0.85520 0.87770 0.89358 Alpha virt. eigenvalues -- 0.90309 0.91671 0.92576 0.94239 0.95960 Alpha virt. eigenvalues -- 0.98393 1.01426 1.05367 1.09117 1.11824 Alpha virt. eigenvalues -- 1.16741 1.19442 1.23033 1.27293 1.35168 Alpha virt. eigenvalues -- 1.35268 1.37457 1.43272 1.43715 1.44667 Alpha virt. eigenvalues -- 1.49411 1.54951 1.65682 1.72284 1.76148 Alpha virt. eigenvalues -- 1.77972 1.84534 1.85286 1.92277 1.96110 Alpha virt. eigenvalues -- 1.96353 1.99061 2.06562 2.10574 2.11594 Alpha virt. eigenvalues -- 2.13377 2.22869 2.23807 2.29130 2.29326 Alpha virt. eigenvalues -- 2.38832 2.48466 2.49937 2.58301 2.63491 Alpha virt. eigenvalues -- 2.64033 2.70107 2.72593 2.74195 2.82881 Alpha virt. eigenvalues -- 2.93752 3.08872 3.37670 3.92842 4.05259 Alpha virt. eigenvalues -- 4.10032 4.13788 4.29048 4.31414 4.41033 Alpha virt. eigenvalues -- 4.71336 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54424 -19.18867 -10.26104 -10.24701 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0.01513 59 4XZ 0.00690 60 4YZ 0.00661 61 5 C 1S 1.99190 62 2S 0.71220 63 2PX 0.76028 64 2PY 0.75032 65 2PZ 0.56964 66 3S 0.51994 67 3PX 0.18343 68 3PY 0.22075 69 3PZ 0.41592 70 4XX 0.00277 71 4YY 0.00937 72 4ZZ -0.02486 73 4XY 0.01362 74 4XZ 0.00591 75 4YZ 0.00345 76 6 C 1S 1.99184 77 2S 0.70697 78 2PX 0.75716 79 2PY 0.74631 80 2PZ 0.59308 81 3S 0.51318 82 3PX 0.18906 83 3PY 0.20280 84 3PZ 0.44365 85 4XX 0.00348 86 4YY 0.00828 87 4ZZ -0.02449 88 4XY 0.01376 89 4XZ 0.00510 90 4YZ 0.00299 91 7 H 1S 0.53155 92 2S 0.33989 93 8 H 1S 0.52950 94 2S 0.31424 95 9 Cl 1S 1.99865 96 2S 1.98790 97 2PX 1.98816 98 2PY 1.99233 99 2PZ 1.99247 100 3S 1.46392 101 3PX 0.96744 102 3PY 1.33012 103 3PZ 1.31287 104 4S 0.51965 105 4PX 0.22453 106 4PY 0.63369 107 4PZ 0.63574 108 5XX 0.01669 109 5YY -0.02058 110 5ZZ -0.02170 111 5XY 0.00385 112 5XZ 0.00700 113 5YZ 0.00005 114 10 H 1S 0.52954 115 2S 0.31355 116 11 H 1S 0.52853 117 2S 0.32103 118 12 O 1S 1.99226 119 2S 0.89918 120 2PX 0.86343 121 2PY 0.94760 122 2PZ 1.12042 123 3S 1.00568 124 3PX 0.48872 125 3PY 0.55870 126 3PZ 0.73760 127 4XX 0.00997 128 4YY 0.01613 129 4ZZ -0.01379 130 4XY 0.00725 131 4XZ 0.00430 132 4YZ 0.00160 133 13 H 1S 0.47486 134 2S 0.11527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477436 0.502006 -0.004771 -0.037355 -0.014783 0.541977 2 C 0.502006 5.080775 0.487005 -0.036191 -0.035570 -0.071719 3 C -0.004771 0.487005 4.916571 0.540484 -0.037825 -0.032852 4 C -0.037355 -0.036191 0.540484 4.950082 0.527051 -0.033131 5 C -0.014783 -0.035570 -0.037825 0.527051 4.906030 0.528430 6 C 0.541977 -0.071719 -0.032852 -0.033131 0.528430 4.942407 7 H -0.045063 0.348471 -0.035453 0.004549 0.000493 0.005013 8 H 0.003047 -0.033126 0.357320 -0.040149 0.004452 0.000577 9 Cl 0.000681 0.004374 -0.065873 0.232910 -0.065335 0.004022 10 H 0.004157 0.000500 0.004634 -0.042566 0.360929 -0.036574 11 H -0.035449 0.006646 0.000111 0.004821 -0.041989 0.350177 12 O 0.287211 -0.059524 0.004435 0.000240 0.002939 -0.051421 13 H -0.030843 -0.004532 0.000507 -0.000018 -0.000191 0.006262 7 8 9 10 11 12 1 C -0.045063 0.003047 0.000681 0.004157 -0.035449 0.287211 2 C 0.348471 -0.033126 0.004374 0.000500 0.006646 -0.059524 3 C -0.035453 0.357320 -0.065873 0.004634 0.000111 0.004435 4 C 0.004549 -0.040149 0.232910 -0.042566 0.004821 0.000240 5 C 0.000493 0.004452 -0.065335 0.360929 -0.041989 0.002939 6 C 0.005013 0.000577 0.004022 -0.036574 0.350177 -0.051421 7 H 0.598471 -0.006106 -0.000156 0.000013 -0.000183 -0.005417 8 H -0.006106 0.558265 -0.000317 -0.000182 0.000014 -0.000048 9 Cl -0.000156 -0.000317 16.923025 -0.000401 -0.000139 0.000001 10 H 0.000013 -0.000182 -0.000401 0.558869 -0.006235 -0.000053 11 H -0.000183 0.000014 -0.000139 -0.006235 0.573452 -0.001349 12 O -0.005417 -0.000048 0.000001 -0.000053 -0.001349 8.219028 13 H 0.006806 -0.000013 0.000000 0.000005 -0.000316 0.243033 13 1 C -0.030843 2 C -0.004532 3 C 0.000507 4 C -0.000018 5 C -0.000191 6 C 0.006262 7 H 0.006806 8 H -0.000013 9 Cl 0.000000 10 H 0.000005 11 H -0.000316 12 O 0.243033 13 H 0.369426 Mulliken atomic charges: 1 1 C 0.351751 2 C -0.189116 3 C -0.134293 4 C -0.070727 5 C -0.134630 6 C -0.153167 7 H 0.128562 8 H 0.156267 9 Cl -0.032793 10 H 0.156904 11 H 0.150440 12 O -0.639074 13 H 0.409875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351751 2 C -0.060554 3 C 0.021974 4 C -0.070727 5 C 0.022274 6 C -0.002727 7 H 0.000000 8 H 0.000000 9 Cl -0.032793 10 H 0.000000 11 H 0.000000 12 O -0.229199 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571024 2 C -0.119536 3 C -0.020108 4 C 0.301632 5 C -0.008614 6 C -0.106036 7 H 0.012567 8 H 0.051484 9 Cl -0.345130 10 H 0.051959 11 H 0.043267 12 O -0.721884 13 H 0.289374 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571024 2 C -0.106969 3 C 0.031376 4 C 0.301632 5 C 0.043346 6 C -0.062769 7 H 0.000000 8 H 0.000000 9 Cl -0.345130 10 H 0.000000 11 H 0.000000 12 O -0.432510 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.3930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0867 Y= -1.3502 Z= 0.0000 Tot= 2.4854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5101 YY= -45.5507 ZZ= -55.3215 XY= 5.6572 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3827 YY= 5.5767 ZZ= -4.1940 XY= 5.6572 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7967 YYY= -0.3425 ZZZ= 0.0000 XYY= -7.7436 XXY= -21.5009 XXZ= 0.0003 XZZ= -0.2143 YZZ= -0.0624 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1155.7353 YYYY= -277.1089 ZZZZ= -56.0427 XXXY= 81.6047 XXXZ= 0.0013 YYYX= 3.5878 YYYZ= 0.0009 ZZZX= 0.0027 ZZZY= 0.0017 XXYY= -229.2499 XXZZ= -219.9211 YYZZ= -66.0109 XXYZ= -0.0002 YYXZ= 0.0007 ZZXY= 0.6294 N-N= 3.931416032371D+02 E-N=-2.593665913612D+03 KE= 7.627607194021D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54424 136.90710 2 (A)--O -19.18867 29.02589 3 (A)--O -10.26104 15.88485 4 (A)--O -10.24701 15.88335 5 (A)--O -10.20808 15.87957 6 (A)--O -10.20625 15.88000 7 (A)--O -10.20437 15.88058 8 (A)--O -10.19844 15.88006 9 (A)--O -9.46046 21.54771 10 (A)--O -7.22442 20.52928 11 (A)--O -7.21468 20.55524 12 (A)--O -7.21450 20.55063 13 (A)--O -1.06916 2.54318 14 (A)--O -0.88660 1.95482 15 (A)--O -0.83164 2.25106 16 (A)--O -0.76304 1.60320 17 (A)--O -0.72835 2.11579 18 (A)--O -0.63757 1.51622 19 (A)--O -0.60673 1.76632 20 (A)--O -0.55621 1.47870 21 (A)--O -0.49942 1.61538 22 (A)--O -0.47949 1.62056 23 (A)--O -0.45216 1.46276 24 (A)--O -0.43777 1.23076 25 (A)--O -0.41847 1.37605 26 (A)--O -0.40484 2.01282 27 (A)--O -0.38254 1.87878 28 (A)--O -0.37367 1.64492 29 (A)--O -0.35595 1.71519 30 (A)--O -0.31121 1.99210 31 (A)--O -0.30932 2.34314 32 (A)--O -0.26529 1.12559 33 (A)--O -0.22380 1.72874 34 (A)--V -0.01473 1.35806 35 (A)--V 0.00155 1.63668 36 (A)--V 0.03030 2.03511 37 (A)--V 0.06115 1.31200 38 (A)--V 0.10931 1.38581 39 (A)--V 0.13735 1.00421 40 (A)--V 0.15275 1.78419 41 (A)--V 0.16607 1.18693 42 (A)--V 0.18543 1.23695 43 (A)--V 0.22242 2.19337 44 (A)--V 0.28075 1.60216 45 (A)--V 0.28881 1.68943 46 (A)--V 0.29640 1.79700 47 (A)--V 0.33101 1.90894 48 (A)--V 0.41046 2.40363 49 (A)--V 0.41611 2.48438 50 (A)--V 0.42964 2.23045 51 (A)--V 0.44791 2.60095 52 (A)--V 0.48220 1.90091 53 (A)--V 0.51698 2.05480 54 (A)--V 0.51704 2.05077 55 (A)--V 0.54100 2.08831 56 (A)--V 0.57793 2.14788 57 (A)--V 0.58562 2.03108 58 (A)--V 0.58811 2.51498 59 (A)--V 0.60331 2.48855 60 (A)--V 0.60568 2.41204 61 (A)--V 0.60632 2.14641 62 (A)--V 0.63410 2.40963 63 (A)--V 0.64806 2.19949 64 (A)--V 0.65853 2.28699 65 (A)--V 0.73481 2.54854 66 (A)--V 0.73846 2.29736 67 (A)--V 0.76335 2.55335 68 (A)--V 0.81532 2.78065 69 (A)--V 0.82546 2.74160 70 (A)--V 0.85211 2.62912 71 (A)--V 0.85520 2.54032 72 (A)--V 0.87770 2.62030 73 (A)--V 0.89358 2.83065 74 (A)--V 0.90309 2.64770 75 (A)--V 0.91671 2.77619 76 (A)--V 0.92576 2.78848 77 (A)--V 0.94239 2.44143 78 (A)--V 0.95960 3.12700 79 (A)--V 0.98393 2.57129 80 (A)--V 1.01426 2.53107 81 (A)--V 1.05367 2.52637 82 (A)--V 1.09117 2.99073 83 (A)--V 1.11824 2.50625 84 (A)--V 1.16741 2.38429 85 (A)--V 1.19442 2.52094 86 (A)--V 1.23033 2.39304 87 (A)--V 1.27293 2.84767 88 (A)--V 1.35168 2.80971 89 (A)--V 1.35268 2.50081 90 (A)--V 1.37457 2.79853 91 (A)--V 1.43272 2.61796 92 (A)--V 1.43715 2.57175 93 (A)--V 1.44667 2.64527 94 (A)--V 1.49411 2.68939 95 (A)--V 1.54951 2.79054 96 (A)--V 1.65682 2.95397 97 (A)--V 1.72284 2.82033 98 (A)--V 1.76148 3.13130 99 (A)--V 1.77972 3.16954 100 (A)--V 1.84534 3.33479 101 (A)--V 1.85286 3.14211 102 (A)--V 1.92277 3.32188 103 (A)--V 1.96110 3.51997 104 (A)--V 1.96353 3.16961 105 (A)--V 1.99061 3.52036 106 (A)--V 2.06562 3.71474 107 (A)--V 2.10574 3.59835 108 (A)--V 2.11594 3.54807 109 (A)--V 2.13377 3.34338 110 (A)--V 2.22869 3.46476 111 (A)--V 2.23807 3.72213 112 (A)--V 2.29130 3.57575 113 (A)--V 2.29326 3.55884 114 (A)--V 2.38832 3.85803 115 (A)--V 2.48466 3.74039 116 (A)--V 2.49937 4.11816 117 (A)--V 2.58301 4.04047 118 (A)--V 2.63491 4.54604 119 (A)--V 2.64033 3.93984 120 (A)--V 2.70107 4.49504 121 (A)--V 2.72593 4.55701 122 (A)--V 2.74195 4.44339 123 (A)--V 2.82881 4.59301 124 (A)--V 2.93752 4.72927 125 (A)--V 3.08872 4.98527 126 (A)--V 3.37670 5.34586 127 (A)--V 3.92842 10.66312 128 (A)--V 4.05259 10.55046 129 (A)--V 4.10032 10.20931 130 (A)--V 4.13788 10.71281 131 (A)--V 4.29048 13.20509 132 (A)--V 4.31414 10.25671 133 (A)--V 4.41033 11.02133 134 (A)--V 4.71336 10.58664 Total kinetic energy from orbitals= 7.627607194021D+02 Exact polarizability: 108.793 1.644 76.729 0.000 -0.001 27.594 Approx polarizability: 170.829 0.694 130.345 -0.001 -0.001 41.389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104514 0.000048689 0.000000023 2 6 0.000101768 -0.000068568 -0.000000012 3 6 0.000110026 0.000029995 0.000000001 4 6 -0.000333918 -0.000099741 -0.000000003 5 6 0.000355914 0.000335080 0.000000006 6 6 -0.000199174 -0.000360923 0.000000007 7 1 -0.000081473 -0.000005237 -0.000000005 8 1 -0.000046468 0.000023300 -0.000000007 9 17 0.000065241 0.000096478 0.000000004 10 1 0.000003578 -0.000033314 -0.000000004 11 1 0.000055550 0.000023836 -0.000000005 12 8 0.000059299 0.000131882 -0.000000016 13 1 0.000014170 -0.000121479 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360923 RMS 0.000127629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000105( 1) 0.000049( 14) 0.000000( 27) 2 C 0.000102( 2) -0.000069( 15) 0.000000( 28) 3 C 0.000110( 3) 0.000030( 16) 0.000000( 29) 4 C -0.000334( 4) -0.000100( 17) 0.000000( 30) 5 C 0.000356( 5) 0.000335( 18) 0.000000( 31) 6 C -0.000199( 6) -0.000361( 19) 0.000000( 32) 7 H -0.000081( 7) -0.000005( 20) 0.000000( 33) 8 H -0.000046( 8) 0.000023( 21) 0.000000( 34) 9 Cl 0.000065( 9) 0.000096( 22) 0.000000( 35) 10 H 0.000004( 10) -0.000033( 23) 0.000000( 36) 11 H 0.000056( 11) 0.000024( 24) 0.000000( 37) 12 O 0.000059( 12) 0.000132( 25) 0.000000( 38) 13 H 0.000014( 13) -0.000121( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000360923 RMS 0.000127629 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 393.1416032371 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 393.1416032371 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) = -767.062070572 A.U. after 10 cycles Convg = 0.9251D-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. 2 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= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54895 -19.18319 -10.25879 -10.24765 -10.20803 Alpha occ. eigenvalues -- -10.20619 -10.20249 -10.19662 -9.46523 -7.22910 Alpha occ. eigenvalues -- -7.21947 -7.21933 -1.06375 -0.88814 -0.83276 Alpha occ. eigenvalues -- -0.76201 -0.72784 -0.63598 -0.60521 -0.55364 Alpha occ. eigenvalues -- -0.49895 -0.47857 -0.45158 -0.43683 -0.41552 Alpha occ. eigenvalues -- -0.40276 -0.38224 -0.37411 -0.35358 -0.31413 Alpha occ. eigenvalues -- -0.31237 -0.26429 -0.22279 Alpha virt. eigenvalues -- -0.01369 0.00237 0.02743 0.06887 0.11067 Alpha virt. eigenvalues -- 0.13844 0.15390 0.16616 0.18674 0.22402 Alpha virt. eigenvalues -- 0.28142 0.28972 0.29613 0.33209 0.40413 Alpha virt. eigenvalues -- 0.41321 0.42628 0.44231 0.48282 0.51808 Alpha virt. eigenvalues -- 0.51910 0.54218 0.57872 0.58662 0.58825 Alpha virt. eigenvalues -- 0.60431 0.60614 0.60717 0.63609 0.64907 Alpha virt. eigenvalues -- 0.65871 0.73781 0.73978 0.76408 0.81641 Alpha virt. eigenvalues -- 0.82660 0.85149 0.85534 0.87264 0.89759 Alpha virt. eigenvalues -- 0.90415 0.91571 0.92426 0.94383 0.96362 Alpha virt. eigenvalues -- 0.98524 1.01616 1.05586 1.08880 1.11853 Alpha virt. eigenvalues -- 1.16826 1.19704 1.23138 1.27786 1.34941 Alpha virt. eigenvalues -- 1.35604 1.37478 1.43379 1.43847 1.44776 Alpha virt. eigenvalues -- 1.49506 1.54887 1.65963 1.72864 1.76317 Alpha virt. eigenvalues -- 1.78104 1.84572 1.85664 1.92515 1.96233 Alpha virt. eigenvalues -- 1.96634 1.99134 2.06633 2.10692 2.11717 Alpha virt. eigenvalues -- 2.13474 2.22897 2.24023 2.29227 2.29429 Alpha virt. eigenvalues -- 2.39308 2.48813 2.50149 2.58401 2.63682 Alpha virt. eigenvalues -- 2.64137 2.70236 2.72687 2.74330 2.82959 Alpha virt. eigenvalues -- 2.94098 3.09068 3.37785 3.93404 4.05199 Alpha virt. eigenvalues -- 4.10131 4.13931 4.28773 4.31505 4.41028 Alpha virt. eigenvalues -- 4.71485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.468779 0.500694 -0.004617 -0.037056 -0.014847 0.540956 2 C 0.500694 5.080029 0.488041 -0.036565 -0.035662 -0.072593 3 C -0.004617 0.488041 4.913575 0.541597 -0.036173 -0.032925 4 C -0.037056 -0.036565 0.541597 4.956298 0.527929 -0.033386 5 C -0.014847 -0.035662 -0.036173 0.527929 4.903740 0.529147 6 C 0.540956 -0.072593 -0.032925 -0.033386 0.529147 4.942798 7 H -0.043448 0.349265 -0.035752 0.004527 0.000503 0.005007 8 H 0.003053 -0.032687 0.357088 -0.041788 0.004442 0.000572 9 Cl 0.000677 0.004407 -0.065873 0.227185 -0.065339 0.004046 10 H 0.004146 0.000503 0.004617 -0.044182 0.360716 -0.036165 11 H -0.033709 0.006599 0.000127 0.004773 -0.042133 0.350563 12 O 0.291151 -0.059225 0.004421 0.000249 0.002967 -0.051878 13 H -0.029921 -0.004640 0.000511 -0.000018 -0.000194 0.006265 7 8 9 10 11 12 1 C -0.043448 0.003053 0.000677 0.004146 -0.033709 0.291151 2 C 0.349265 -0.032687 0.004407 0.000503 0.006599 -0.059225 3 C -0.035752 0.357088 -0.065873 0.004617 0.000127 0.004421 4 C 0.004527 -0.041788 0.227185 -0.044182 0.004773 0.000249 5 C 0.000503 0.004442 -0.065339 0.360716 -0.042133 0.002967 6 C 0.005007 0.000572 0.004046 -0.036165 0.350563 -0.051878 7 H 0.590881 -0.006099 -0.000157 0.000013 -0.000179 -0.005292 8 H -0.006099 0.564356 -0.000398 -0.000184 0.000014 -0.000049 9 Cl -0.000157 -0.000398 16.945902 -0.000474 -0.000141 0.000001 10 H 0.000013 -0.000184 -0.000474 0.565008 -0.006214 -0.000053 11 H -0.000179 0.000014 -0.000141 -0.006214 0.565643 -0.001363 12 O -0.005292 -0.000049 0.000001 -0.000053 -0.001363 8.208580 13 H 0.006559 -0.000013 0.000000 0.000005 -0.000300 0.243650 13 1 C -0.029921 2 C -0.004640 3 C 0.000511 4 C -0.000018 5 C -0.000194 6 C 0.006265 7 H 0.006559 8 H -0.000013 9 Cl 0.000000 10 H 0.000005 11 H -0.000300 12 O 0.243650 13 H 0.363822 Mulliken atomic charges: 1 1 C 0.354141 2 C -0.188166 3 C -0.134638 4 C -0.069562 5 C -0.135097 6 C -0.152408 7 H 0.134174 8 H 0.151693 9 Cl -0.049836 10 H 0.152265 11 H 0.156320 12 O -0.633159 13 H 0.414273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354141 2 C -0.053992 3 C 0.017055 4 C -0.069562 5 C 0.017168 6 C 0.003912 7 H 0.000000 8 H 0.000000 9 Cl -0.049836 10 H 0.000000 11 H 0.000000 12 O -0.218886 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.580375 2 C -0.123698 3 C -0.016171 4 C 0.295652 5 C -0.005453 6 C -0.109458 7 H 0.017307 8 H 0.048141 9 Cl -0.360775 10 H 0.048604 11 H 0.047951 12 O -0.718503 13 H 0.296027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.580375 2 C -0.106391 3 C 0.031970 4 C 0.295652 5 C 0.043151 6 C -0.061507 7 H 0.000000 8 H 0.000000 9 Cl -0.360775 10 H 0.000000 11 H 0.000000 12 O -0.422476 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.3322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6093 Y= -1.3580 Z= 0.0000 Tot= 2.9416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4433 YY= -45.5192 ZZ= -55.3380 XY= 5.6912 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3432 YY= 5.5810 ZZ= -4.2378 XY= 5.6912 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1698 YYY= -0.3580 ZZZ= 0.0000 XYY= -8.5055 XXY= -21.6295 XXZ= 0.0003 XZZ= -0.5211 YZZ= -0.0645 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1155.4023 YYYY= -276.8587 ZZZZ= -56.0883 XXXY= 82.1614 XXXZ= 0.0013 YYYX= 3.6542 YYYZ= 0.0009 ZZZX= 0.0027 ZZZY= 0.0017 XXYY= -228.7355 XXZZ= -220.0166 YYZZ= -66.0080 XXYZ= -0.0002 YYXZ= 0.0007 ZZXY= 0.6386 N-N= 3.931416032371D+02 E-N=-2.593673874979D+03 KE= 7.627580775823D+02 Exact polarizability: 108.828 1.612 76.663 0.000 -0.001 27.598 Approx polarizability: 170.968 0.630 130.172 -0.001 -0.001 41.393 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002917597 0.000152430 0.000000034 2 6 0.000452145 -0.000630043 -0.000000006 3 6 0.000238724 -0.000002547 0.000000000 4 6 -0.002268578 0.000219524 0.000000007 5 6 0.000575105 -0.000189875 0.000000006 6 6 0.000031797 0.000445743 0.000000002 7 1 0.000034797 0.000223333 -0.000000008 8 1 -0.000078195 -0.000058947 -0.000000006 9 17 0.001693169 -0.000018921 -0.000000002 10 1 -0.000102938 0.000090215 -0.000000006 11 1 0.000012343 -0.000139895 -0.000000004 12 8 0.003191304 -0.000038516 -0.000000026 13 1 -0.000862077 -0.000052502 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191304 RMS 0.000860132 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 393.1416032371 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 393.1416032371 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) = -767.058967707 A.U. after 10 cycles Convg = 0.9409D-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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53959 -19.19421 -10.26327 -10.24636 -10.20814 Alpha occ. eigenvalues -- -10.20631 -10.20625 -10.20026 -9.45575 -7.21980 Alpha occ. eigenvalues -- -7.20993 -7.20972 -1.07462 -0.88529 -0.83040 Alpha occ. eigenvalues -- -0.76410 -0.72884 -0.63923 -0.60833 -0.55875 Alpha occ. eigenvalues -- -0.50008 -0.48044 -0.45267 -0.43876 -0.42174 Alpha occ. eigenvalues -- -0.40736 -0.38237 -0.37333 -0.35810 -0.30992 Alpha occ. eigenvalues -- -0.30448 -0.26630 -0.22462 Alpha virt. eigenvalues -- -0.01575 0.00071 0.03260 0.05377 0.10775 Alpha virt. eigenvalues -- 0.13586 0.15164 0.16625 0.18451 0.22061 Alpha virt. eigenvalues -- 0.27936 0.28853 0.29671 0.32988 0.41491 Alpha virt. eigenvalues -- 0.42092 0.43303 0.45340 0.48156 0.51485 Alpha virt. eigenvalues -- 0.51597 0.53984 0.57712 0.58456 0.58789 Alpha virt. eigenvalues -- 0.60112 0.60554 0.60651 0.63223 0.64710 Alpha virt. eigenvalues -- 0.65834 0.73079 0.73722 0.76346 0.81410 Alpha virt. eigenvalues -- 0.82393 0.85208 0.85582 0.88273 0.88955 Alpha virt. eigenvalues -- 0.90218 0.91678 0.92707 0.94120 0.95649 Alpha virt. eigenvalues -- 0.98264 1.01231 1.05169 1.09339 1.11817 Alpha virt. eigenvalues -- 1.16652 1.19184 1.22928 1.26798 1.34928 Alpha virt. eigenvalues -- 1.35400 1.37441 1.43166 1.43586 1.44556 Alpha virt. eigenvalues -- 1.49318 1.55016 1.65397 1.71701 1.75975 Alpha virt. eigenvalues -- 1.77837 1.84489 1.84914 1.92036 1.95990 Alpha virt. eigenvalues -- 1.96070 1.98991 2.06491 2.10456 2.11472 Alpha virt. eigenvalues -- 2.13279 2.22842 2.23593 2.29034 2.29224 Alpha virt. eigenvalues -- 2.38352 2.48119 2.49723 2.58201 2.63298 Alpha virt. eigenvalues -- 2.63930 2.69980 2.72498 2.74061 2.82801 Alpha virt. eigenvalues -- 2.93408 3.08677 3.37556 3.92276 4.05314 Alpha virt. eigenvalues -- 4.09933 4.13644 4.29316 4.31326 4.41044 Alpha virt. eigenvalues -- 4.71189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.486685 0.503228 -0.004943 -0.037663 -0.014719 0.542851 2 C 0.503228 5.081706 0.485848 -0.035813 -0.035443 -0.070879 3 C -0.004943 0.485848 4.919961 0.539173 -0.039558 -0.032745 4 C -0.037663 -0.035813 0.539173 4.944665 0.525975 -0.032864 5 C -0.014719 -0.035443 -0.039558 0.525975 4.908709 0.527572 6 C 0.542851 -0.070879 -0.032745 -0.032864 0.527572 4.942260 7 H -0.046720 0.347604 -0.035134 0.004573 0.000482 0.005017 8 H 0.003041 -0.033547 0.357517 -0.038548 0.004461 0.000581 9 Cl 0.000684 0.004342 -0.065888 0.238370 -0.065346 0.003998 10 H 0.004168 0.000497 0.004650 -0.040989 0.361110 -0.036969 11 H -0.037247 0.006693 0.000094 0.004870 -0.041828 0.349735 12 O 0.283168 -0.059814 0.004447 0.000231 0.002911 -0.050956 13 H -0.031783 -0.004415 0.000502 -0.000018 -0.000188 0.006256 7 8 9 10 11 12 1 C -0.046720 0.003041 0.000684 0.004168 -0.037247 0.283168 2 C 0.347604 -0.033547 0.004342 0.000497 0.006693 -0.059814 3 C -0.035134 0.357517 -0.065888 0.004650 0.000094 0.004447 4 C 0.004573 -0.038548 0.238370 -0.040989 0.004870 0.000231 5 C 0.000482 0.004461 -0.065346 0.361110 -0.041828 0.002911 6 C 0.005017 0.000581 0.003998 -0.036969 0.349735 -0.050956 7 H 0.606186 -0.006114 -0.000154 0.000013 -0.000186 -0.005546 8 H -0.006114 0.552269 -0.000239 -0.000179 0.000014 -0.000048 9 Cl -0.000154 -0.000239 16.900381 -0.000330 -0.000137 0.000001 10 H 0.000013 -0.000179 -0.000330 0.552827 -0.006259 -0.000053 11 H -0.000186 0.000014 -0.000137 -0.006259 0.581410 -0.001336 12 O -0.005546 -0.000048 0.000001 -0.000053 -0.001336 8.229514 13 H 0.007065 -0.000014 0.000000 0.000005 -0.000333 0.242345 13 1 C -0.031783 2 C -0.004415 3 C 0.000502 4 C -0.000018 5 C -0.000188 6 C 0.006256 7 H 0.007065 8 H -0.000014 9 Cl 0.000000 10 H 0.000005 11 H -0.000333 12 O 0.242345 13 H 0.375141 Mulliken atomic charges: 1 1 C 0.349251 2 C -0.190006 3 C -0.133923 4 C -0.071961 5 C -0.134138 6 C -0.153856 7 H 0.122914 8 H 0.160807 9 Cl -0.015682 10 H 0.161509 11 H 0.144511 12 O -0.644863 13 H 0.405438 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349251 2 C -0.067092 3 C 0.026884 4 C -0.071961 5 C 0.027371 6 C -0.009345 7 H 0.000000 8 H 0.000000 9 Cl -0.015682 10 H 0.000000 11 H 0.000000 12 O -0.239425 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561427 2 C -0.115258 3 C -0.024081 4 C 0.307761 5 C -0.011836 6 C -0.102496 7 H 0.007790 8 H 0.054817 9 Cl -0.329593 10 H 0.055305 11 H 0.038552 12 O -0.725070 13 H 0.282681 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.561427 2 C -0.107468 3 C 0.030736 4 C 0.307761 5 C 0.043469 6 C -0.063944 7 H 0.000000 8 H 0.000000 9 Cl -0.329593 10 H 0.000000 11 H 0.000000 12 O -0.442389 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.4549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5642 Y= -1.3422 Z= 0.0000 Tot= 2.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5751 YY= -45.5849 ZZ= -55.3056 XY= 5.6224 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4199 YY= 5.5703 ZZ= -4.1504 XY= 5.6224 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4305 YYY= -0.3269 ZZZ= 0.0000 XYY= -6.9798 XXY= -21.3693 XXZ= 0.0003 XZZ= 0.0932 YZZ= -0.0603 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.0863 YYYY= -277.3797 ZZZZ= -55.9982 XXXY= 81.0359 XXXZ= 0.0014 YYYX= 3.5199 YYYZ= 0.0009 ZZZX= 0.0027 ZZZY= 0.0017 XXYY= -229.7763 XXZZ= -219.8250 YYZZ= -66.0162 XXYZ= -0.0002 YYXZ= 0.0007 ZZXY= 0.6198 N-N= 3.931416032371D+02 E-N=-2.593657351158D+03 KE= 7.627632651608D+02 Exact polarizability: 108.799 1.678 76.793 0.000 -0.001 27.591 Approx polarizability: 170.803 0.759 130.519 -0.001 -0.001 41.388 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002866222 0.000074924 0.000000012 2 6 -0.000452117 0.000374039 -0.000000017 3 6 -0.000103336 -0.000187309 0.000000002 4 6 0.001805939 0.000272763 -0.000000013 5 6 0.000334505 -0.000091508 0.000000005 6 6 -0.000838235 -0.000427485 0.000000013 7 1 -0.000132849 -0.000095057 -0.000000002 8 1 0.000081052 0.000156702 -0.000000007 9 17 -0.001415281 -0.000003439 0.000000011 10 1 0.000054236 -0.000122124 -0.000000002 11 1 0.000072980 0.000074753 -0.000000005 12 8 -0.002917067 0.000085543 -0.000000006 13 1 0.000643952 -0.000111803 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917067 RMS 0.000784232 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 393.1416032371 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 393.1416032371 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) = -767.061465693 A.U. after 10 cycles Convg = 0.5041D-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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54418 -19.18837 -10.26094 -10.24694 -10.20752 Alpha occ. eigenvalues -- -10.20676 -10.20301 -10.19969 -9.46040 -7.22436 Alpha occ. eigenvalues -- -7.21462 -7.21444 -1.06882 -0.88653 -0.83156 Alpha occ. eigenvalues -- -0.76297 -0.72830 -0.63723 -0.60685 -0.55599 Alpha occ. eigenvalues -- -0.49919 -0.47949 -0.45188 -0.43778 -0.41838 Alpha occ. eigenvalues -- -0.40532 -0.38242 -0.37359 -0.35589 -0.31111 Alpha occ. eigenvalues -- -0.30926 -0.26530 -0.22372 Alpha virt. eigenvalues -- -0.01470 0.00161 0.03058 0.06342 0.11070 Alpha virt. eigenvalues -- 0.13580 0.15278 0.16554 0.18563 0.22305 Alpha virt. eigenvalues -- 0.27985 0.28970 0.29629 0.33132 0.41034 Alpha virt. eigenvalues -- 0.41604 0.42992 0.44797 0.48231 0.51687 Alpha virt. eigenvalues -- 0.51716 0.54087 0.57853 0.58554 0.58799 Alpha virt. eigenvalues -- 0.60348 0.60558 0.60652 0.63424 0.64801 Alpha virt. eigenvalues -- 0.65851 0.73487 0.73850 0.76355 0.81505 Alpha virt. eigenvalues -- 0.82608 0.85286 0.85495 0.87776 0.89415 Alpha virt. eigenvalues -- 0.90278 0.91675 0.92556 0.94166 0.95962 Alpha virt. eigenvalues -- 0.98479 1.01473 1.05380 1.09120 1.11791 Alpha virt. eigenvalues -- 1.16818 1.19361 1.23039 1.27281 1.35142 Alpha virt. eigenvalues -- 1.35276 1.37487 1.43279 1.43708 1.44668 Alpha virt. eigenvalues -- 1.49410 1.54956 1.65706 1.72285 1.76174 Alpha virt. eigenvalues -- 1.77961 1.84542 1.85286 1.92272 1.96117 Alpha virt. eigenvalues -- 1.96362 1.99070 2.06567 2.10593 2.11580 Alpha virt. eigenvalues -- 2.13382 2.22867 2.23801 2.29138 2.29328 Alpha virt. eigenvalues -- 2.38871 2.48472 2.49948 2.58320 2.63475 Alpha virt. eigenvalues -- 2.64037 2.70116 2.72594 2.74196 2.82889 Alpha virt. eigenvalues -- 2.93760 3.08876 3.37674 3.92848 4.05265 Alpha virt. eigenvalues -- 4.10062 4.13770 4.29074 4.31397 4.41038 Alpha virt. eigenvalues -- 4.71342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.476069 0.501579 -0.004854 -0.037408 -0.014506 0.542941 2 C 0.501579 5.076207 0.488279 -0.036189 -0.035936 -0.071324 3 C -0.004854 0.488279 4.913340 0.539175 -0.037699 -0.032867 4 C -0.037408 -0.036189 0.539175 4.950258 0.528116 -0.032911 5 C -0.014506 -0.035936 -0.037699 0.528116 4.909896 0.526889 6 C 0.542941 -0.071324 -0.032867 -0.032911 0.526889 4.946195 7 H -0.044652 0.350246 -0.034092 0.004449 0.000519 0.004892 8 H 0.002959 -0.031686 0.358286 -0.039647 0.004349 0.000599 9 Cl 0.000681 0.004296 -0.065281 0.232895 -0.065931 0.004101 10 H 0.004259 0.000472 0.004746 -0.043079 0.359876 -0.038146 11 H -0.035669 0.006817 0.000071 0.004937 -0.043643 0.348608 12 O 0.287015 -0.059288 0.004445 0.000237 0.002960 -0.051654 13 H -0.030682 -0.004249 0.000508 -0.000019 -0.000183 0.006185 7 8 9 10 11 12 1 C -0.044652 0.002959 0.000681 0.004259 -0.035669 0.287015 2 C 0.350246 -0.031686 0.004296 0.000472 0.006817 -0.059288 3 C -0.034092 0.358286 -0.065281 0.004746 0.000071 0.004445 4 C 0.004449 -0.039647 0.232895 -0.043079 0.004937 0.000237 5 C 0.000519 0.004349 -0.065931 0.359876 -0.043643 0.002960 6 C 0.004892 0.000599 0.004101 -0.038146 0.348608 -0.051654 7 H 0.585169 -0.005864 -0.000153 0.000013 -0.000182 -0.005353 8 H -0.005864 0.545866 -0.000397 -0.000182 0.000014 -0.000047 9 Cl -0.000153 -0.000397 16.923037 -0.000319 -0.000141 0.000001 10 H 0.000013 -0.000182 -0.000319 0.571607 -0.006483 -0.000054 11 H -0.000182 0.000014 -0.000141 -0.006483 0.586750 -0.001333 12 O -0.005353 -0.000047 0.000001 -0.000054 -0.001333 8.221448 13 H 0.006628 -0.000013 0.000000 0.000005 -0.000324 0.243968 13 1 C -0.030682 2 C -0.004249 3 C 0.000508 4 C -0.000019 5 C -0.000183 6 C 0.006185 7 H 0.006628 8 H -0.000013 9 Cl 0.000000 10 H 0.000005 11 H -0.000324 12 O 0.243968 13 H 0.365011 Mulliken atomic charges: 1 1 C 0.352267 2 C -0.189223 3 C -0.134057 4 C -0.070813 5 C -0.134707 6 C -0.153507 7 H 0.138382 8 H 0.165764 9 Cl -0.032788 10 H 0.147285 11 H 0.140578 12 O -0.642346 13 H 0.413166 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.352267 2 C -0.050841 3 C 0.031707 4 C -0.070813 5 C 0.012578 6 C -0.012929 7 H 0.000000 8 H 0.000000 9 Cl -0.032788 10 H 0.000000 11 H 0.000000 12 O -0.229180 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571088 2 C -0.117904 3 C -0.018081 4 C 0.300960 5 C -0.009799 6 C -0.107877 7 H 0.020175 8 H 0.058583 9 Cl -0.345093 10 H 0.044778 11 H 0.035462 12 O -0.726347 13 H 0.294055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571088 2 C -0.097729 3 C 0.040502 4 C 0.300960 5 C 0.034979 6 C -0.072415 7 H 0.000000 8 H 0.000000 9 Cl -0.345093 10 H 0.000000 11 H 0.000000 12 O -0.432292 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.3660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0945 Y= -1.7187 Z= 0.0000 Tot= 2.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4768 YY= -45.5476 ZZ= -55.3215 XY= 5.7930 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3615 YY= 5.5677 ZZ= -4.2062 XY= 5.7930 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9745 YYY= -2.2447 ZZZ= 0.0000 XYY= -7.7771 XXY= -22.5695 XXZ= 0.0003 XZZ= -0.2176 YZZ= -0.2666 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.9716 YYYY= -277.1362 ZZZZ= -56.0425 XXXY= 82.5970 XXXZ= 0.0013 YYYX= 4.4027 YYYZ= 0.0009 ZZZX= 0.0027 ZZZY= 0.0017 XXYY= -229.1256 XXZZ= -219.9111 YYZZ= -66.0105 XXYZ= -0.0002 YYXZ= 0.0007 ZZXY= 0.6968 N-N= 3.931416032371D+02 E-N=-2.593672339870D+03 KE= 7.627598662663D+02 Exact polarizability: 108.761 1.579 76.714 0.000 -0.001 27.594 Approx polarizability: 170.805 0.594 130.297 -0.001 -0.001 41.390 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064344 0.000082420 0.000000020 2 6 0.000087294 -0.000221995 -0.000000007 3 6 -0.000075360 -0.000293080 0.000000006 4 6 -0.000227805 0.000530453 -0.000000006 5 6 0.000569301 -0.000383187 0.000000010 6 6 -0.000471929 -0.000104376 0.000000012 7 1 0.000133149 0.000136234 -0.000000010 8 1 -0.000104395 0.000058530 -0.000000009 9 17 0.000121232 0.000207029 0.000000004 10 1 0.000095003 0.000008589 -0.000000007 11 1 -0.000073060 0.000003409 -0.000000007 12 8 0.000192171 0.000286770 -0.000000011 13 1 -0.000181258 -0.000310797 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569301 RMS 0.000200542 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 393.1416032371 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 393.1416032371 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) = -767.059458068 A.U. after 10 cycles Convg = 0.5289D-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. 2 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= 7.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54433 -19.18899 -10.26115 -10.24711 -10.20942 Alpha occ. eigenvalues -- -10.20576 -10.20499 -10.19721 -9.46054 -7.22451 Alpha occ. eigenvalues -- -7.21476 -7.21459 -1.06952 -0.88669 -0.83175 Alpha occ. eigenvalues -- -0.76314 -0.72843 -0.63795 -0.60664 -0.55647 Alpha occ. eigenvalues -- -0.49971 -0.47953 -0.45254 -0.43772 -0.41859 Alpha occ. eigenvalues -- -0.40433 -0.38261 -0.37377 -0.35596 -0.31136 Alpha occ. eigenvalues -- -0.30939 -0.26526 -0.22391 Alpha virt. eigenvalues -- -0.01479 0.00148 0.02987 0.05887 0.10688 Alpha virt. eigenvalues -- 0.13982 0.15273 0.16411 0.18772 0.22178 Alpha virt. eigenvalues -- 0.28164 0.28788 0.29648 0.33078 0.41045 Alpha virt. eigenvalues -- 0.41617 0.42948 0.44784 0.48205 0.51682 Alpha virt. eigenvalues -- 0.51703 0.54109 0.57702 0.58572 0.58822 Alpha virt. eigenvalues -- 0.60328 0.60595 0.60602 0.63398 0.64807 Alpha virt. eigenvalues -- 0.65862 0.73470 0.73847 0.76313 0.81415 Alpha virt. eigenvalues -- 0.82603 0.85110 0.85550 0.87762 0.89290 Alpha virt. eigenvalues -- 0.90388 0.91665 0.92596 0.94314 0.95957 Alpha virt. eigenvalues -- 0.98310 1.01379 1.05352 1.09113 1.11859 Alpha virt. eigenvalues -- 1.16662 1.19523 1.23025 1.27305 1.35191 Alpha virt. eigenvalues -- 1.35258 1.37430 1.43259 1.43722 1.44664 Alpha virt. eigenvalues -- 1.49415 1.54945 1.65655 1.72282 1.76118 Alpha virt. eigenvalues -- 1.77981 1.84521 1.85282 1.92280 1.96105 Alpha virt. eigenvalues -- 1.96342 1.99051 2.06555 2.10553 2.11608 Alpha virt. eigenvalues -- 2.13368 2.22871 2.23812 2.29121 2.29323 Alpha virt. eigenvalues -- 2.38793 2.48457 2.49924 2.58279 2.63505 Alpha virt. eigenvalues -- 2.64028 2.70096 2.72590 2.74193 2.82870 Alpha virt. eigenvalues -- 2.93743 3.08867 3.37665 3.92835 4.05246 Alpha virt. eigenvalues -- 4.10000 4.13808 4.29017 4.31432 4.41028 Alpha virt. eigenvalues -- 4.71329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.478948 0.502342 -0.004680 -0.037299 -0.015054 0.540902 2 C 0.502342 5.085633 0.485670 -0.036184 -0.035220 -0.072100 3 C -0.004680 0.485670 4.920104 0.541692 -0.037950 -0.032855 4 C -0.037299 -0.036184 0.541692 4.950075 0.525893 -0.033340 5 C -0.015054 -0.035220 -0.037950 0.525893 4.902466 0.529902 6 C 0.540902 -0.072100 -0.032855 -0.033340 0.529902 4.938928 7 H -0.045466 0.346494 -0.036861 0.004653 0.000465 0.005138 8 H 0.003138 -0.034611 0.356179 -0.040650 0.004558 0.000553 9 Cl 0.000681 0.004455 -0.066459 0.232882 -0.064736 0.003945 10 H 0.004057 0.000526 0.004526 -0.042051 0.361808 -0.035051 11 H -0.035219 0.006479 0.000148 0.004708 -0.040387 0.351553 12 O 0.287402 -0.059757 0.004425 0.000242 0.002918 -0.051190 13 H -0.031003 -0.004821 0.000505 -0.000017 -0.000199 0.006341 7 8 9 10 11 12 1 C -0.045466 0.003138 0.000681 0.004057 -0.035219 0.287402 2 C 0.346494 -0.034611 0.004455 0.000526 0.006479 -0.059757 3 C -0.036861 0.356179 -0.066459 0.004526 0.000148 0.004425 4 C 0.004653 -0.040650 0.232882 -0.042051 0.004708 0.000242 5 C 0.000465 0.004558 -0.064736 0.361808 -0.040387 0.002918 6 C 0.005138 0.000553 0.003945 -0.035051 0.351553 -0.051190 7 H 0.612134 -0.006358 -0.000159 0.000013 -0.000183 -0.005484 8 H -0.006358 0.571004 -0.000233 -0.000182 0.000014 -0.000049 9 Cl -0.000159 -0.000233 16.923006 -0.000480 -0.000136 0.000001 10 H 0.000013 -0.000182 -0.000480 0.546472 -0.005998 -0.000052 11 H -0.000183 0.000014 -0.000136 -0.005998 0.560512 -0.001366 12 O -0.005484 -0.000049 0.000001 -0.000052 -0.001366 8.216628 13 H 0.006988 -0.000014 0.000000 0.000005 -0.000308 0.242058 13 1 C -0.031003 2 C -0.004821 3 C 0.000505 4 C -0.000017 5 C -0.000199 6 C 0.006341 7 H 0.006988 8 H -0.000014 9 Cl 0.000000 10 H 0.000005 11 H -0.000308 12 O 0.242058 13 H 0.373897 Mulliken atomic charges: 1 1 C 0.351252 2 C -0.188906 3 C -0.134444 4 C -0.070605 5 C -0.134466 6 C -0.152726 7 H 0.118626 8 H 0.146653 9 Cl -0.032767 10 H 0.166406 11 H 0.160183 12 O -0.635775 13 H 0.406570 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351252 2 C -0.070280 3 C 0.012209 4 C -0.070605 5 C 0.031941 6 C 0.007456 7 H 0.000000 8 H 0.000000 9 Cl -0.032767 10 H 0.000000 11 H 0.000000 12 O -0.229206 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570990 2 C -0.121137 3 C -0.022242 4 C 0.302547 5 C -0.007544 6 C -0.104164 7 H 0.004902 8 H 0.044339 9 Cl -0.345139 10 H 0.059097 11 H 0.051013 12 O -0.717339 13 H 0.284677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.570990 2 C -0.116235 3 C 0.022098 4 C 0.302547 5 C 0.051553 6 C -0.053151 7 H 0.000000 8 H 0.000000 9 Cl -0.345139 10 H 0.000000 11 H 0.000000 12 O -0.432662 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.4248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0787 Y= -0.9816 Z= 0.0000 Tot= 2.2988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5436 YY= -45.5596 ZZ= -55.3218 XY= 5.5210 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4020 YY= 5.5821 ZZ= -4.1801 XY= 5.5210 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6135 YYY= 1.5599 ZZZ= 0.0000 XYY= -7.7074 XXY= -20.4311 XXZ= 0.0003 XZZ= -0.2106 YZZ= 0.1418 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.4958 YYYY= -277.1431 ZZZZ= -56.0435 XXXY= 80.6071 XXXZ= 0.0014 YYYX= 2.7720 YYYZ= 0.0009 ZZZX= 0.0027 ZZZY= 0.0017 XXYY= -229.3939 XXZZ= -219.9319 YYZZ= -66.0151 XXYZ= -0.0002 YYXZ= 0.0007 ZZXY= 0.5619 N-N= 3.931416032371D+02 E-N=-2.593658671440D+03 KE= 7.627615406068D+02 Exact polarizability: 108.827 1.709 76.749 0.000 -0.001 27.594 Approx polarizability: 170.856 0.793 130.412 -0.001 -0.001 41.389 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041064 0.000147770 0.000000026 2 6 -0.000113540 -0.000022362 -0.000000016 3 6 0.000238916 0.000125589 -0.000000004 4 6 -0.000260962 -0.000036445 0.000000000 5 6 0.000368709 0.000078824 0.000000002 6 6 -0.000358718 0.000108581 0.000000003 7 1 -0.000230661 -0.000025103 0.000000000 8 1 0.000110559 0.000018802 -0.000000004 9 17 0.000109488 -0.000229199 0.000000005 10 1 -0.000139930 -0.000020121 -0.000000001 11 1 0.000157163 -0.000050444 -0.000000002 12 8 0.000100623 -0.000251497 -0.000000021 13 1 -0.000022713 0.000155607 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368709 RMS 0.000137570 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 393.1416032371 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 393.1416032371 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) = -767.060374133 A.U. after 8 cycles Convg = 0.3770D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54425 -19.18867 -10.26104 -10.24701 -10.20808 Alpha occ. eigenvalues -- -10.20625 -10.20437 -10.19844 -9.46047 -7.22443 Alpha occ. eigenvalues -- -7.21468 -7.21451 -1.06916 -0.88660 -0.83164 Alpha occ. eigenvalues -- -0.76305 -0.72835 -0.63758 -0.60674 -0.55621 Alpha occ. eigenvalues -- -0.49942 -0.47949 -0.45216 -0.43777 -0.41847 Alpha occ. eigenvalues -- -0.40484 -0.38254 -0.37367 -0.35595 -0.31121 Alpha occ. eigenvalues -- -0.30932 -0.26529 -0.22380 Alpha virt. eigenvalues -- -0.01473 0.00154 0.03029 0.06115 0.10930 Alpha virt. eigenvalues -- 0.13734 0.15275 0.16607 0.18543 0.22242 Alpha virt. eigenvalues -- 0.28074 0.28881 0.29640 0.33101 0.41039 Alpha virt. eigenvalues -- 0.41610 0.42964 0.44800 0.48220 0.51584 Alpha virt. eigenvalues -- 0.51813 0.54101 0.57793 0.58547 0.58817 Alpha virt. eigenvalues -- 0.60333 0.60559 0.60646 0.63408 0.64809 Alpha virt. eigenvalues -- 0.65853 0.73472 0.73854 0.76336 0.81532 Alpha virt. eigenvalues -- 0.82546 0.85211 0.85520 0.87770 0.89358 Alpha virt. eigenvalues -- 0.90308 0.91670 0.92576 0.94238 0.95961 Alpha virt. eigenvalues -- 0.98394 1.01427 1.05367 1.09117 1.11824 Alpha virt. eigenvalues -- 1.16741 1.19442 1.23033 1.27293 1.35168 Alpha virt. eigenvalues -- 1.35268 1.37457 1.43272 1.43715 1.44668 Alpha virt. eigenvalues -- 1.49411 1.54951 1.65682 1.72284 1.76148 Alpha virt. eigenvalues -- 1.77972 1.84533 1.85285 1.92277 1.96110 Alpha virt. eigenvalues -- 1.96353 1.99061 2.06562 2.10574 2.11594 Alpha virt. eigenvalues -- 2.13377 2.22869 2.23807 2.29130 2.29326 Alpha virt. eigenvalues -- 2.38832 2.48465 2.49937 2.58301 2.63490 Alpha virt. eigenvalues -- 2.64033 2.70107 2.72593 2.74195 2.82880 Alpha virt. eigenvalues -- 2.93752 3.08872 3.37670 3.92842 4.05258 Alpha virt. eigenvalues -- 4.10032 4.13788 4.29048 4.31414 4.41033 Alpha virt. eigenvalues -- 4.71336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477518 0.501974 -0.004755 -0.037362 -0.014771 0.541948 2 C 0.501974 5.080842 0.486964 -0.036181 -0.035583 -0.071706 3 C -0.004755 0.486964 4.916635 0.540453 -0.037812 -0.032865 4 C -0.037362 -0.036181 0.540453 4.950143 0.527022 -0.033123 5 C -0.014771 -0.035583 -0.037812 0.527022 4.906093 0.528393 6 C 0.541948 -0.071706 -0.032865 -0.033123 0.528393 4.942464 7 H -0.045064 0.348473 -0.035456 0.004550 0.000492 0.005013 8 H 0.003047 -0.033128 0.357322 -0.040150 0.004452 0.000576 9 Cl 0.000681 0.004375 -0.065879 0.232899 -0.065341 0.004022 10 H 0.004157 0.000500 0.004634 -0.042567 0.360931 -0.036576 11 H -0.035449 0.006646 0.000110 0.004821 -0.041992 0.350179 12 O 0.287173 -0.059527 0.004436 0.000240 0.002940 -0.051420 13 H -0.030843 -0.004532 0.000507 -0.000018 -0.000191 0.006262 7 8 9 10 11 12 1 C -0.045064 0.003047 0.000681 0.004157 -0.035449 0.287173 2 C 0.348473 -0.033128 0.004375 0.000500 0.006646 -0.059527 3 C -0.035456 0.357322 -0.065879 0.004634 0.000110 0.004436 4 C 0.004550 -0.040150 0.232899 -0.042567 0.004821 0.000240 5 C 0.000492 0.004452 -0.065341 0.360931 -0.041992 0.002940 6 C 0.005013 0.000576 0.004022 -0.036576 0.350179 -0.051420 7 H 0.598470 -0.006106 -0.000156 0.000013 -0.000183 -0.005418 8 H -0.006106 0.558264 -0.000318 -0.000182 0.000014 -0.000048 9 Cl -0.000156 -0.000318 16.923049 -0.000402 -0.000139 0.000001 10 H 0.000013 -0.000182 -0.000402 0.558869 -0.006235 -0.000053 11 H -0.000183 0.000014 -0.000139 -0.006235 0.573451 -0.001350 12 O -0.005418 -0.000048 0.000001 -0.000053 -0.001350 8.219064 13 H 0.006806 -0.000013 0.000000 0.000005 -0.000316 0.243033 13 1 C -0.030843 2 C -0.004532 3 C 0.000507 4 C -0.000018 5 C -0.000191 6 C 0.006262 7 H 0.006806 8 H -0.000013 9 Cl 0.000000 10 H 0.000005 11 H -0.000316 12 O 0.243033 13 H 0.369425 Mulliken atomic charges: 1 1 C 0.351746 2 C -0.189118 3 C -0.134296 4 C -0.070726 5 C -0.134633 6 C -0.153168 7 H 0.128564 8 H 0.156269 9 Cl -0.032794 10 H 0.156907 11 H 0.150443 12 O -0.639071 13 H 0.409877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351746 2 C -0.060554 3 C 0.021973 4 C -0.070726 5 C 0.022273 6 C -0.002725 7 H 0.000000 8 H 0.000000 9 Cl -0.032794 10 H 0.000000 11 H 0.000000 12 O -0.229195 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571033 2 C -0.119554 3 C -0.020138 4 C 0.301673 5 C -0.008646 6 C -0.106050 7 H 0.012574 8 H 0.051495 9 Cl -0.345135 10 H 0.051971 11 H 0.043275 12 O -0.721882 13 H 0.289383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571033 2 C -0.106980 3 C 0.031357 4 C 0.301673 5 C 0.043325 6 C -0.062775 7 H 0.000000 8 H 0.000000 9 Cl -0.345135 10 H 0.000000 11 H 0.000000 12 O -0.432499 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.3932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0867 Y= -1.3502 Z= -0.1325 Tot= 2.4890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5101 YY= -45.5507 ZZ= -55.3217 XY= 5.6572 XZ= 0.0028 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3826 YY= 5.5768 ZZ= -4.1942 XY= 5.6572 XZ= 0.0028 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7970 YYY= -0.3425 ZZZ= -0.1669 XYY= -7.7437 XXY= -21.5009 XXZ= -0.4852 XZZ= -0.2143 YZZ= -0.0624 YYZ= -0.1739 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1155.7353 YYYY= -277.1085 ZZZZ= -56.0433 XXXY= 81.6048 XXXZ= -0.0498 YYYX= 3.5878 YYYZ= -0.0019 ZZZX= -0.0164 ZZZY= 0.0012 XXYY= -229.2499 XXZZ= -219.9219 YYZZ= -66.0112 XXYZ= -0.0054 YYXZ= 0.0447 ZZXY= 0.6294 N-N= 3.931416032371D+02 E-N=-2.593665821852D+03 KE= 7.627606862244D+02 Exact polarizability: 108.793 1.644 76.727 0.003 0.000 27.594 Approx polarizability: 170.830 0.694 130.346 -0.001 -0.004 41.390 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008341 0.000115006 -0.000312488 2 6 -0.000011675 -0.000122823 0.000325328 3 6 0.000079019 -0.000082344 0.000152394 4 6 -0.000246796 0.000245406 0.000043196 5 6 0.000464584 -0.000151994 0.000159722 6 6 -0.000412488 0.000002724 0.000272483 7 1 -0.000043905 0.000068519 -0.000235688 8 1 -0.000001391 0.000051352 -0.000232117 9 17 0.000116386 -0.000011105 0.000184566 10 1 -0.000027149 -0.000018490 -0.000230323 11 1 0.000047141 -0.000036854 -0.000241866 12 8 0.000144465 0.000011116 0.000769118 13 1 -0.000099851 -0.000070514 -0.000654326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769118 RMS 0.000239570 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 393.1416032371 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 393.1416032371 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) = -767.060374168 A.U. after 7 cycles Convg = 0.9534D-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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54425 -19.18867 -10.26104 -10.24701 -10.20808 Alpha occ. eigenvalues -- -10.20625 -10.20437 -10.19844 -9.46047 -7.22443 Alpha occ. eigenvalues -- -7.21468 -7.21451 -1.06916 -0.88660 -0.83164 Alpha occ. eigenvalues -- -0.76305 -0.72835 -0.63758 -0.60674 -0.55621 Alpha occ. eigenvalues -- -0.49942 -0.47949 -0.45216 -0.43777 -0.41847 Alpha occ. eigenvalues -- -0.40484 -0.38254 -0.37367 -0.35595 -0.31121 Alpha occ. eigenvalues -- -0.30932 -0.26529 -0.22380 Alpha virt. eigenvalues -- -0.01473 0.00154 0.03029 0.06115 0.10930 Alpha virt. eigenvalues -- 0.13734 0.15275 0.16607 0.18543 0.22242 Alpha virt. eigenvalues -- 0.28074 0.28881 0.29640 0.33101 0.41039 Alpha virt. eigenvalues -- 0.41610 0.42964 0.44800 0.48220 0.51584 Alpha virt. eigenvalues -- 0.51813 0.54101 0.57793 0.58547 0.58817 Alpha virt. eigenvalues -- 0.60333 0.60559 0.60646 0.63408 0.64809 Alpha virt. eigenvalues -- 0.65853 0.73472 0.73854 0.76336 0.81532 Alpha virt. eigenvalues -- 0.82546 0.85211 0.85520 0.87770 0.89358 Alpha virt. eigenvalues -- 0.90308 0.91670 0.92576 0.94238 0.95961 Alpha virt. eigenvalues -- 0.98394 1.01427 1.05367 1.09117 1.11824 Alpha virt. eigenvalues -- 1.16741 1.19442 1.23033 1.27293 1.35168 Alpha virt. eigenvalues -- 1.35268 1.37457 1.43272 1.43715 1.44668 Alpha virt. eigenvalues -- 1.49411 1.54951 1.65682 1.72284 1.76148 Alpha virt. eigenvalues -- 1.77972 1.84533 1.85285 1.92277 1.96110 Alpha virt. eigenvalues -- 1.96353 1.99061 2.06562 2.10574 2.11594 Alpha virt. eigenvalues -- 2.13377 2.22869 2.23807 2.29130 2.29326 Alpha virt. eigenvalues -- 2.38832 2.48465 2.49937 2.58301 2.63490 Alpha virt. eigenvalues -- 2.64033 2.70107 2.72593 2.74195 2.82880 Alpha virt. eigenvalues -- 2.93752 3.08872 3.37670 3.92842 4.05258 Alpha virt. eigenvalues -- 4.10032 4.13788 4.29048 4.31414 4.41033 Alpha virt. eigenvalues -- 4.71336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477518 0.501974 -0.004755 -0.037362 -0.014771 0.541948 2 C 0.501974 5.080842 0.486964 -0.036181 -0.035583 -0.071706 3 C -0.004755 0.486964 4.916636 0.540453 -0.037811 -0.032865 4 C -0.037362 -0.036181 0.540453 4.950143 0.527022 -0.033123 5 C -0.014771 -0.035583 -0.037811 0.527022 4.906093 0.528393 6 C 0.541948 -0.071706 -0.032865 -0.033123 0.528393 4.942464 7 H -0.045064 0.348473 -0.035456 0.004550 0.000492 0.005013 8 H 0.003047 -0.033128 0.357322 -0.040150 0.004452 0.000576 9 Cl 0.000681 0.004375 -0.065879 0.232899 -0.065341 0.004022 10 H 0.004157 0.000500 0.004634 -0.042567 0.360931 -0.036576 11 H -0.035449 0.006646 0.000110 0.004821 -0.041992 0.350178 12 O 0.287173 -0.059527 0.004436 0.000240 0.002940 -0.051420 13 H -0.030843 -0.004532 0.000507 -0.000018 -0.000191 0.006262 7 8 9 10 11 12 1 C -0.045064 0.003047 0.000681 0.004157 -0.035449 0.287173 2 C 0.348473 -0.033128 0.004375 0.000500 0.006646 -0.059527 3 C -0.035456 0.357322 -0.065879 0.004634 0.000110 0.004436 4 C 0.004550 -0.040150 0.232899 -0.042567 0.004821 0.000240 5 C 0.000492 0.004452 -0.065341 0.360931 -0.041992 0.002940 6 C 0.005013 0.000576 0.004022 -0.036576 0.350178 -0.051420 7 H 0.598470 -0.006106 -0.000156 0.000013 -0.000183 -0.005418 8 H -0.006106 0.558264 -0.000318 -0.000182 0.000014 -0.000048 9 Cl -0.000156 -0.000318 16.923049 -0.000402 -0.000139 0.000001 10 H 0.000013 -0.000182 -0.000402 0.558869 -0.006235 -0.000053 11 H -0.000183 0.000014 -0.000139 -0.006235 0.573451 -0.001350 12 O -0.005418 -0.000048 0.000001 -0.000053 -0.001350 8.219064 13 H 0.006806 -0.000013 0.000000 0.000005 -0.000316 0.243033 13 1 C -0.030843 2 C -0.004532 3 C 0.000507 4 C -0.000018 5 C -0.000191 6 C 0.006262 7 H 0.006806 8 H -0.000013 9 Cl 0.000000 10 H 0.000005 11 H -0.000316 12 O 0.243033 13 H 0.369424 Mulliken atomic charges: 1 1 C 0.351746 2 C -0.189119 3 C -0.134296 4 C -0.070726 5 C -0.134633 6 C -0.153168 7 H 0.128565 8 H 0.156270 9 Cl -0.032794 10 H 0.156907 11 H 0.150442 12 O -0.639071 13 H 0.409877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351746 2 C -0.060554 3 C 0.021973 4 C -0.070726 5 C 0.022274 6 C -0.002726 7 H 0.000000 8 H 0.000000 9 Cl -0.032794 10 H 0.000000 11 H 0.000000 12 O -0.229195 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571033 2 C -0.119554 3 C -0.020138 4 C 0.301674 5 C -0.008646 6 C -0.106050 7 H 0.012575 8 H 0.051495 9 Cl -0.345135 10 H 0.051971 11 H 0.043275 12 O -0.721882 13 H 0.289383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571033 2 C -0.106980 3 C 0.031357 4 C 0.301674 5 C 0.043325 6 C -0.062775 7 H 0.000000 8 H 0.000000 9 Cl -0.345135 10 H 0.000000 11 H 0.000000 12 O -0.432499 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1266.3932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0867 Y= -1.3502 Z= 0.1326 Tot= 2.4890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5101 YY= -45.5507 ZZ= -55.3217 XY= 5.6572 XZ= -0.0029 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3826 YY= 5.5768 ZZ= -4.1942 XY= 5.6572 XZ= -0.0029 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7971 YYY= -0.3426 ZZZ= 0.1669 XYY= -7.7437 XXY= -21.5009 XXZ= 0.4859 XZZ= -0.2143 YZZ= -0.0624 YYZ= 0.1740 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1155.7352 YYYY= -277.1085 ZZZZ= -56.0433 XXXY= 81.6048 XXXZ= 0.0525 YYYX= 3.5878 YYYZ= 0.0037 ZZZX= 0.0217 ZZZY= 0.0021 XXYY= -229.2498 XXZZ= -219.9219 YYZZ= -66.0112 XXYZ= 0.0050 YYXZ= -0.0433 ZZXY= 0.6294 N-N= 3.931416032371D+02 E-N=-2.593665823376D+03 KE= 7.627606869116D+02 Exact polarizability: 108.793 1.644 76.727 -0.004 -0.001 27.594 Approx polarizability: 170.830 0.694 130.346 0.000 0.002 41.390 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008398 0.000115104 0.000312531 2 6 -0.000011760 -0.000122878 -0.000325355 3 6 0.000079155 -0.000082334 -0.000152394 4 6 -0.000246816 0.000245505 -0.000043205 5 6 0.000464578 -0.000152043 -0.000159712 6 6 -0.000412425 0.000002716 -0.000272470 7 1 -0.000043908 0.000068495 0.000235681 8 1 -0.000001396 0.000051335 0.000232107 9 17 0.000116372 -0.000011119 -0.000184558 10 1 -0.000027166 -0.000018513 0.000230319 11 1 0.000047138 -0.000036861 0.000241859 12 8 0.000144485 0.000011108 -0.000769156 13 1 -0.000099859 -0.000070515 0.000654352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769156 RMS 0.000239580 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= 1.1407945126D-03 Isotropic polarizability= 71.04 Bohr**3. 1 2 3 1 0.108800D+03 2 0.164457D+01 0.767286D+02 3 -0.199863D-03 -0.315684D-03 0.275937D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.9412681672D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.4569489460D-03 Max difference in off-diagonal hyperpolarizabilities= 1.5433197023D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.773275D+01 K= 2 block: 1 2 1 -0.175541D+02 2 -0.344779D+02 -0.933282D+01 K= 3 block: 1 2 3 1 0.443670D-03 2 0.437425D-03 0.411999D-03 3 0.186645D+01 0.136382D+00 0.333676D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0030 0.0028 0.0036 1.8399 5.4367 19.0352 Low frequencies --- 127.5398 261.8090 327.5420 Diagonal vibrational polarizability: 13.6276497 0.4503431 30.2560962 Diagonal vibrational hyperpolarizability: -44.9143549 1.3109110 0.0032246 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 -- 127.5398 261.8090 327.5419 Red. masses -- 8.1680 7.6828 5.5015 Frc consts -- 0.0783 0.3103 0.3477 IR Inten -- 0.0052 1.5723 0.9381 Raman Activ -- 0.1258 0.8379 0.9884 Depolar (P) -- 0.7500 0.7441 0.7500 Depolar (U) -- 0.8571 0.8533 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 0.21 2 6 0.00 0.00 0.19 0.11 0.12 0.00 0.00 0.00 0.25 3 6 0.00 0.00 0.28 0.08 0.26 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 0.21 0.00 0.29 0.00 0.00 0.00 -0.37 5 6 0.00 0.00 0.28 -0.07 0.26 0.00 0.00 0.00 -0.16 6 6 0.00 0.00 0.19 -0.11 0.12 0.00 0.00 0.00 0.25 7 1 0.00 0.00 0.16 0.20 0.07 0.00 0.00 0.00 0.40 8 1 0.00 0.00 0.30 0.17 0.32 0.00 0.00 0.00 -0.16 9 17 0.00 0.00 -0.23 0.00 -0.26 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.31 -0.17 0.32 0.00 0.00 0.00 -0.20 11 1 0.00 0.00 0.15 -0.19 0.07 0.00 0.00 0.00 0.36 12 8 0.00 0.00 -0.40 -0.02 -0.29 0.00 0.00 0.00 -0.18 13 1 0.00 0.00 -0.53 0.23 -0.39 0.00 0.00 0.00 -0.52 4 5 6 A A A Frequencies -- 353.6267 379.8316 424.1859 Red. masses -- 1.1391 14.6405 3.1806 Frc consts -- 0.0839 1.2445 0.3372 IR Inten -- 123.9814 1.5619 0.3098 Raman Activ -- 3.4879 8.4129 0.0036 Depolar (P) -- 0.7500 0.3506 0.7500 Depolar (U) -- 0.8571 0.5192 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.37 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.17 0.10 0.00 0.00 0.00 0.23 3 6 0.00 0.00 -0.01 -0.10 0.09 0.00 0.00 0.00 -0.22 4 6 0.00 0.00 -0.02 0.15 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.10 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.03 -0.17 -0.09 0.00 0.00 0.00 -0.22 7 1 0.00 0.00 -0.05 -0.04 0.02 0.00 0.00 0.00 0.44 8 1 0.00 0.00 -0.02 -0.28 -0.01 0.00 0.00 0.00 -0.46 9 17 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 -0.26 -0.01 0.00 0.00 0.00 0.46 11 1 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 -0.41 12 8 0.00 0.00 -0.09 -0.42 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.99 -0.40 -0.02 0.00 0.00 0.00 0.10 7 8 9 A A A Frequencies -- 425.0410 514.7284 645.4993 Red. masses -- 3.8679 2.6208 7.5077 Frc consts -- 0.4117 0.4091 1.8431 IR Inten -- 9.7895 10.3964 39.0943 Raman Activ -- 0.6909 0.0585 0.7631 Depolar (P) -- 0.6086 0.7500 0.1484 Depolar (U) -- 0.7567 0.8571 0.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.00 0.26 -0.17 -0.01 0.00 2 6 -0.06 0.18 0.00 0.00 0.00 0.00 0.15 0.14 0.00 3 6 -0.09 -0.09 0.00 0.00 0.00 -0.10 0.18 0.15 0.00 4 6 0.00 -0.14 0.00 0.00 0.00 0.23 0.26 0.02 0.00 5 6 0.09 -0.09 0.00 0.00 0.00 -0.10 0.24 -0.10 0.00 6 6 0.07 0.18 0.00 0.00 0.00 -0.01 0.21 -0.19 0.00 7 1 -0.22 0.27 0.00 0.00 0.00 -0.41 0.41 -0.01 0.00 8 1 -0.24 -0.18 0.00 0.00 0.00 -0.51 0.11 0.11 0.00 9 17 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.18 0.00 0.00 10 1 0.24 -0.18 0.00 0.00 0.00 -0.50 0.14 -0.04 0.00 11 1 0.25 0.28 0.00 0.00 0.00 -0.42 0.47 -0.04 0.00 12 8 -0.02 -0.26 0.00 0.00 0.00 -0.07 -0.33 0.00 0.00 13 1 0.38 -0.42 0.00 0.00 0.00 -0.07 -0.27 -0.03 0.00 10 11 12 A A A Frequencies -- 649.2734 698.6853 806.6444 Red. masses -- 7.0708 3.9784 1.3325 Frc consts -- 1.7562 1.1443 0.5108 IR Inten -- 0.0166 0.1278 16.2241 Raman Activ -- 6.0978 0.0019 5.0415 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8558 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.00 0.29 0.00 0.00 0.07 2 6 0.31 0.19 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 3 6 0.33 -0.20 0.00 0.00 0.00 0.18 0.00 0.00 -0.08 4 6 0.03 -0.11 0.00 0.00 0.00 -0.27 0.00 0.00 0.03 5 6 -0.28 -0.22 0.00 0.00 0.00 0.18 0.00 0.00 0.04 6 6 -0.27 0.17 0.00 0.00 0.00 -0.15 0.00 0.00 0.03 7 1 0.25 0.23 0.00 0.00 0.00 -0.57 0.00 0.00 0.76 8 1 0.25 -0.25 0.00 0.00 0.00 0.22 0.00 0.00 0.52 9 17 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 -0.26 0.00 0.00 0.00 0.23 0.00 0.00 -0.21 11 1 -0.17 0.23 0.00 0.00 0.00 -0.55 0.00 0.00 -0.28 12 8 -0.03 0.10 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 13 1 -0.11 0.13 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 13 14 15 A A A Frequencies -- 836.9345 841.3494 928.4335 Red. masses -- 1.5323 6.1695 1.2819 Frc consts -- 0.6324 2.5731 0.6510 IR Inten -- 40.0544 0.4567 0.3823 Raman Activ -- 1.6781 25.0949 1.4599 Depolar (P) -- 0.7500 0.1086 0.7500 Depolar (U) -- 0.8571 0.1959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.05 -0.05 0.23 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 0.02 -0.14 0.30 0.00 0.00 0.00 0.13 4 6 0.00 0.00 -0.06 0.18 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.10 -0.16 -0.30 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.12 -0.06 -0.23 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.17 0.05 0.19 0.00 0.00 0.00 0.54 8 1 0.00 0.00 -0.13 -0.45 0.13 0.00 0.00 0.00 -0.81 9 17 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.65 -0.45 -0.13 0.00 0.00 0.00 -0.11 11 1 0.00 0.00 -0.70 0.04 -0.18 0.00 0.00 0.00 0.09 12 8 0.00 0.00 0.02 0.27 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.05 0.21 0.03 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 953.7155 1026.8489 1109.2388 Red. masses -- 1.2935 3.5168 2.9103 Frc consts -- 0.6932 2.1848 2.1098 IR Inten -- 0.0038 10.6131 32.7441 Raman Activ -- 0.8409 1.4103 16.6829 Depolar (P) -- 0.7500 0.1238 0.1035 Depolar (U) -- 0.8571 0.2203 0.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 -0.01 0.06 0.26 0.00 -0.08 -0.04 0.00 3 6 0.00 0.00 0.02 0.02 -0.18 0.00 0.01 -0.09 0.00 4 6 0.00 0.00 0.01 -0.14 0.00 0.00 0.35 -0.02 0.00 5 6 0.00 0.00 -0.12 0.03 0.18 0.00 0.04 0.12 0.00 6 6 0.00 0.00 0.11 0.06 -0.26 0.00 -0.10 0.07 0.00 7 1 0.00 0.00 0.06 -0.22 0.43 0.00 -0.28 0.07 0.00 8 1 0.00 0.00 -0.10 -0.21 -0.31 0.00 -0.44 -0.37 0.00 9 17 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 10 1 0.00 0.00 0.74 -0.20 0.31 0.00 -0.22 0.29 0.00 11 1 0.00 0.00 -0.64 -0.25 -0.45 0.00 -0.50 -0.15 0.00 12 8 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.01 0.04 -0.01 0.00 -0.08 0.03 0.00 19 20 21 A A A Frequencies -- 1131.3897 1202.0803 1208.4105 Red. masses -- 1.3566 1.1267 1.3974 Frc consts -- 1.0231 0.9593 1.2023 IR Inten -- 21.0371 13.6098 167.8953 Raman Activ -- 0.6149 4.8449 4.5771 Depolar (P) -- 0.2480 0.3832 0.5259 Depolar (U) -- 0.3975 0.5541 0.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.02 -0.01 0.00 -0.05 -0.11 0.00 2 6 -0.08 -0.05 0.00 0.05 -0.02 0.00 -0.02 0.06 0.00 3 6 0.07 -0.06 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 4 6 0.04 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 5 6 -0.06 -0.02 0.00 -0.03 0.04 0.00 -0.01 0.03 0.00 6 6 0.05 -0.04 0.00 0.03 0.02 0.00 0.01 0.05 0.00 7 1 -0.44 0.15 0.00 0.46 -0.25 0.00 -0.26 0.20 0.00 8 1 0.38 0.12 0.00 -0.46 -0.27 0.00 0.02 0.01 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.52 0.25 0.00 -0.36 0.23 0.00 0.08 -0.01 0.00 11 1 0.44 0.18 0.00 0.43 0.25 0.00 0.30 0.22 0.00 12 8 0.00 0.01 0.00 0.01 0.00 0.00 0.07 -0.06 0.00 13 1 0.19 -0.08 0.00 -0.01 0.01 0.00 -0.79 0.30 0.00 22 23 24 A A A Frequencies -- 1310.0716 1331.1767 1374.9821 Red. masses -- 3.6304 1.8266 2.4755 Frc consts -- 3.6711 1.9071 2.7574 IR Inten -- 90.9101 2.2913 35.8138 Raman Activ -- 6.0118 0.6428 1.4217 Depolar (P) -- 0.1773 0.4765 0.4938 Depolar (U) -- 0.3011 0.6454 0.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.06 0.00 -0.02 0.03 0.00 0.01 0.16 0.00 2 6 0.10 -0.02 0.00 0.07 -0.07 0.00 0.11 -0.04 0.00 3 6 -0.07 0.09 0.00 -0.01 -0.05 0.00 -0.17 -0.09 0.00 4 6 -0.03 0.00 0.00 0.01 0.22 0.00 0.00 0.09 0.00 5 6 -0.09 -0.08 0.00 0.02 -0.04 0.00 0.16 -0.10 0.00 6 6 0.10 0.05 0.00 -0.09 -0.07 0.00 -0.09 -0.02 0.00 7 1 -0.47 0.34 0.00 -0.38 0.18 0.00 0.13 -0.04 0.00 8 1 -0.43 -0.09 0.00 -0.42 -0.29 0.00 0.35 0.21 0.00 9 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.05 0.00 0.48 -0.31 0.00 -0.43 0.25 0.00 11 1 -0.12 -0.10 0.00 0.35 0.18 0.00 -0.18 -0.08 0.00 12 8 -0.19 -0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 13 1 -0.33 0.04 0.00 0.07 -0.01 0.00 -0.59 0.22 0.00 25 26 27 A A A Frequencies -- 1476.5964 1544.8612 1647.4136 Red. masses -- 2.7314 2.5005 6.2534 Frc consts -- 3.5089 3.5161 9.9994 IR Inten -- 34.6555 130.7305 19.0535 Raman Activ -- 0.0668 1.1424 6.8477 Depolar (P) -- 0.5601 0.7295 0.7218 Depolar (U) -- 0.7181 0.8436 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.00 0.17 0.01 0.00 -0.08 0.38 0.00 2 6 -0.16 -0.02 0.00 -0.07 0.10 0.00 0.19 -0.23 0.00 3 6 0.14 -0.05 0.00 -0.12 -0.12 0.00 0.00 0.16 0.00 4 6 -0.02 0.16 0.00 0.14 0.03 0.00 0.05 -0.29 0.00 5 6 -0.11 -0.09 0.00 -0.14 0.10 0.00 -0.21 0.21 0.00 6 6 0.19 0.02 0.00 -0.03 -0.09 0.00 0.05 -0.17 0.00 7 1 0.30 -0.29 0.00 0.45 -0.18 0.00 -0.35 0.05 0.00 8 1 -0.22 -0.27 0.00 0.44 0.18 0.00 -0.18 0.08 0.00 9 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.19 0.00 0.44 -0.24 0.00 0.36 -0.11 0.00 11 1 -0.41 -0.35 0.00 0.34 0.10 0.00 0.11 -0.16 0.00 12 8 0.02 -0.06 0.00 -0.04 -0.01 0.00 0.03 -0.05 0.00 13 1 -0.45 0.15 0.00 -0.17 0.04 0.00 -0.40 0.15 0.00 28 29 30 A A A Frequencies -- 1665.2216 3175.3384 3213.5540 Red. masses -- 5.8947 1.0896 1.0882 Frc consts -- 9.6306 6.4730 6.6213 IR Inten -- 17.3609 16.8204 3.2213 Raman Activ -- 21.4459 93.6500 60.3725 Depolar (P) -- 0.5797 0.3436 0.7069 Depolar (U) -- 0.7340 0.5115 0.8283 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 3 6 0.28 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.12 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 6 6 -0.32 -0.16 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 7 1 0.23 -0.27 0.00 0.49 0.85 0.00 -0.01 -0.02 0.00 8 1 -0.28 -0.20 0.00 0.08 -0.14 0.00 0.02 -0.04 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 0.20 0.00 0.01 0.01 0.00 0.31 0.53 0.00 11 1 0.38 0.24 0.00 0.00 0.00 0.00 0.39 -0.67 0.00 12 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3222.8224 3227.6549 3754.5826 Red. masses -- 1.0930 1.0952 1.0660 Frc consts -- 6.6887 6.7222 8.8538 IR Inten -- 3.6072 2.7778 48.0098 Raman Activ -- 70.2289 157.7954 118.7555 Depolar (P) -- 0.2725 0.1704 0.2878 Depolar (U) -- 0.4282 0.2911 0.4470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 7 1 0.08 0.13 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 -0.48 0.85 0.00 0.06 -0.11 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.11 0.00 0.39 0.66 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 0.00 -0.31 0.53 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.92 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 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 -- 320.613271870.666492191.27976 X 0.99998 0.00682 0.00000 Y -0.00682 0.99998 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27015 0.04630 0.03953 Rotational constants (GHZ): 5.62903 0.96476 0.82360 Zero-point vibrational energy 250002.1 (Joules/Mol) 59.75193 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.50 376.68 471.26 508.79 546.49 (Kelvin) 610.31 611.54 740.58 928.73 934.16 1005.25 1160.58 1204.16 1210.51 1335.81 1372.18 1477.40 1595.95 1627.82 1729.52 1738.63 1884.90 1915.26 1978.29 2124.49 2222.71 2370.26 2395.88 4568.60 4623.58 4636.92 4643.87 5402.00 Zero-point correction= 0.095221 (Hartree/Particle) Thermal correction to Energy= 0.101911 Thermal correction to Enthalpy= 0.102855 Thermal correction to Gibbs Free Energy= 0.063977 Sum of electronic and zero-point Energies= -766.965104 Sum of electronic and thermal Energies= -766.958414 Sum of electronic and thermal Enthalpies= -766.957470 Sum of electronic and thermal Free Energies= -766.996348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.950 25.691 81.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.454 Rotational 0.889 2.981 28.665 Vibrational 62.173 19.730 12.707 Vibration 1 0.611 1.926 2.983 Vibration 2 0.669 1.743 1.650 Vibration 3 0.711 1.620 1.272 Vibration 4 0.730 1.568 1.150 Vibration 5 0.750 1.513 1.040 Vibration 6 0.786 1.418 0.878 Vibration 7 0.787 1.416 0.875 Vibration 8 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.373843D-29 -29.427311 -67.758887 Total V=0 0.235021D+15 14.371108 33.090698 Vib (Bot) 0.160037D-42 -42.795780 -98.540925 Vib (Bot) 1 0.159942D+01 0.203963 0.469643 Vib (Bot) 2 0.741222D+00 -0.130052 -0.299456 Vib (Bot) 3 0.571310D+00 -0.243128 -0.559823 Vib (Bot) 4 0.520503D+00 -0.283577 -0.652959 Vib (Bot) 5 0.476071D+00 -0.322328 -0.742188 Vib (Bot) 6 0.412617D+00 -0.384453 -0.885236 Vib (Bot) 7 0.411515D+00 -0.385614 -0.887910 Vib (Bot) 8 0.315103D+00 -0.501547 -1.154854 Vib (V=0) 0.100609D+02 1.002638 2.308660 Vib (V=0) 1 0.217575D+01 0.337610 0.777375 Vib (V=0) 2 0.139410D+01 0.144293 0.332247 Vib (V=0) 3 0.125921D+01 0.100097 0.230482 Vib (V=0) 4 0.122175D+01 0.086982 0.200285 Vib (V=0) 5 0.119039D+01 0.075691 0.174284 Vib (V=0) 6 0.114827D+01 0.060044 0.138255 Vib (V=0) 7 0.114757D+01 0.059778 0.137645 Vib (V=0) 8 0.109101D+01 0.037828 0.087102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569226D+08 7.755285 17.857203 Rotational 0.410378D+06 5.613184 12.924834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104514 0.000048689 0.000000023 2 6 0.000101768 -0.000068568 -0.000000012 3 6 0.000110026 0.000029995 0.000000001 4 6 -0.000333918 -0.000099741 -0.000000003 5 6 0.000355914 0.000335080 0.000000006 6 6 -0.000199174 -0.000360923 0.000000007 7 1 -0.000081473 -0.000005237 -0.000000005 8 1 -0.000046468 0.000023300 -0.000000007 9 17 0.000065241 0.000096478 0.000000004 10 1 0.000003578 -0.000033314 -0.000000004 11 1 0.000055550 0.000023836 -0.000000005 12 8 0.000059299 0.000131882 -0.000000016 13 1 0.000014170 -0.000121479 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360923 RMS 0.000127629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000105( 1) 0.000049( 14) 0.000000( 27) 2 C 0.000102( 2) -0.000069( 15) 0.000000( 28) 3 C 0.000110( 3) 0.000030( 16) 0.000000( 29) 4 C -0.000334( 4) -0.000100( 17) 0.000000( 30) 5 C 0.000356( 5) 0.000335( 18) 0.000000( 31) 6 C -0.000199( 6) -0.000361( 19) 0.000000( 32) 7 H -0.000081( 7) -0.000005( 20) 0.000000( 33) 8 H -0.000046( 8) 0.000023( 21) 0.000000( 34) 9 Cl 0.000065( 9) 0.000096( 22) 0.000000( 35) 10 H 0.000004( 10) -0.000033( 23) 0.000000( 36) 11 H 0.000056( 11) 0.000024( 24) 0.000000( 37) 12 O 0.000059( 12) 0.000132( 25) 0.000000( 38) 13 H 0.000014( 13) -0.000121( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000360923 RMS 0.000127629 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 --- 0.00407 0.01100 0.01587 0.02141 0.02155 Eigenvalues --- 0.02986 0.03022 0.05036 0.05641 0.05967 Eigenvalues --- 0.06964 0.07903 0.08072 0.09958 0.12890 Eigenvalues --- 0.17157 0.17407 0.19356 0.19690 0.25754 Eigenvalues --- 0.26352 0.38851 0.43698 0.59068 0.68841 Eigenvalues --- 0.81696 0.82194 0.94714 1.03237 1.10469 Eigenvalues --- 1.15008 1.25547 1.30807 Angle between quadratic step and forces= 57.01 degrees. Linear search not attempted -- first point. TrRot= 0.000099 0.000030 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.67660 -0.00010 0.00000 -0.00007 0.00003 -1.67657 Y1 -3.01453 0.00005 0.00000 0.00005 0.00008 -3.01445 Z1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X2 0.96535 0.00010 0.00000 0.00020 0.00030 0.96564 Y2 -2.96028 -0.00007 0.00000 -0.00002 0.00001 -2.96026 Z2 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 X3 2.24452 0.00011 0.00000 0.00007 0.00017 2.24469 Y3 -0.65480 0.00003 0.00000 0.00003 0.00006 -0.65474 Z3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X4 0.87137 -0.00033 0.00000 -0.00054 -0.00045 0.87093 Y4 1.58970 -0.00010 0.00000 -0.00008 -0.00005 1.58965 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -1.76691 0.00036 0.00000 0.00018 0.00027 -1.76664 Y5 1.55362 0.00034 0.00000 0.00034 0.00036 1.55398 Z5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X6 -3.03874 -0.00020 0.00000 -0.00026 -0.00016 -3.03890 Y6 -0.74732 -0.00036 0.00000 -0.00041 -0.00038 -0.74771 Z6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X7 2.03626 -0.00008 0.00000 -0.00103 -0.00093 2.03533 Y7 -4.71624 -0.00001 0.00000 -0.00063 -0.00060 -4.71684 Z7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X8 4.29424 -0.00005 0.00000 -0.00009 0.00001 4.29426 Y8 -0.61031 0.00002 0.00000 0.00083 0.00086 -0.60944 Z8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 X9 2.47757 0.00007 0.00000 0.00040 0.00049 2.47806 Y9 4.50373 0.00010 0.00000 0.00018 0.00021 4.50394 Z9 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X10 -2.81583 0.00000 0.00000 -0.00012 -0.00002 -2.81585 Y10 3.31526 -0.00003 0.00000 0.00005 0.00007 3.31533 Z10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X11 -5.08838 0.00006 0.00000 -0.00010 0.00000 -5.08838 Y11 -0.81865 0.00002 0.00000 0.00011 0.00013 -0.81852 Z11 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X12 -3.03307 0.00006 0.00000 0.00037 0.00047 -3.03259 Y12 -5.21248 0.00013 0.00000 -0.00003 0.00000 -5.21248 Z12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X13 -1.87438 0.00001 0.00000 -0.00029 -0.00019 -1.87457 Y13 -6.63199 -0.00012 0.00000 -0.00079 -0.00076 -6.63275 Z13 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-4.324480D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 51 minutes 45.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 07:46:32 2010.