Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3652. 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; ------------------ 1,4-Naphthoquinone ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07597 -1.78494 -0.00003 C 1.56147 -1.79417 -0.00023 C 2.28456 -0.66184 -0.00023 C 1.65128 0.68195 -0.00006 C -0.4878 1.97227 0.00014 C -1.88062 2.03081 0.00024 C -2.63349 0.85183 0.00024 C -1.99447 -0.38713 0.00014 C 0.15989 0.7338 0.00005 C -0.59845 -0.45374 0.00005 H 2.02071 -2.77861 -0.00036 H 3.37084 -0.66434 -0.00036 O 2.34172 1.69423 -0.0001 H 0.11677 2.87296 0.00014 H -2.38056 2.99512 0.00031 H -3.71864 0.89972 0.00031 H -2.55727 -1.3145 0.00014 O -0.55195 -2.83715 -0.00016 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 0.075965 -1.784941 -0.000033 2 6 0 1.561473 -1.794172 -0.000227 3 6 0 2.284562 -0.661840 -0.000230 4 6 0 1.651281 0.681950 -0.000062 5 6 0 -0.487797 1.972267 0.000143 6 6 0 -1.880619 2.030807 0.000240 7 6 0 -2.633494 0.851826 0.000239 8 6 0 -1.994468 -0.387135 0.000143 9 6 0 0.159887 0.733802 0.000045 10 6 0 -0.598455 -0.453737 0.000049 11 1 0 2.020713 -2.778606 -0.000357 12 1 0 3.370841 -0.664344 -0.000359 13 8 0 2.341717 1.694233 -0.000097 14 1 0 0.116768 2.872959 0.000140 15 1 0 -2.380562 2.995117 0.000315 16 1 0 -3.718640 0.899722 0.000315 17 1 0 -2.557267 -1.314498 0.000145 18 8 0 -0.551950 -2.837148 -0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485536 0.000000 3 C 2.477752 1.343515 0.000000 4 C 2.926974 2.477750 1.485536 0.000000 5 C 3.799269 4.287840 3.824199 2.498114 0.000000 6 C 4.288141 5.145722 4.959746 3.780706 1.394052 7 C 3.780702 4.959743 5.145723 4.288142 2.420621 8 C 2.498110 3.824195 4.287839 3.799267 2.799435 9 C 2.520141 2.890518 2.542059 1.492296 1.397602 10 C 1.492296 2.542057 2.890518 2.520138 2.428526 11 H 2.183899 1.086284 2.133146 3.480219 5.372469 12 H 3.480222 2.133149 1.086282 2.183894 4.673415 13 O 4.151901 3.574598 2.356766 1.225324 2.843141 14 H 4.658078 4.885619 4.146581 2.674930 1.084778 15 H 5.374335 6.202977 5.927623 4.648279 2.151460 16 H 4.648273 5.927618 6.202976 5.374336 3.404218 17 H 2.674926 4.146577 4.885619 4.658077 3.884009 18 O 1.225323 2.356768 3.574600 4.151901 4.809843 6 7 8 9 10 6 C 0.000000 7 C 1.398862 0.000000 8 C 2.420620 1.394051 0.000000 9 C 2.417827 2.795873 2.428527 0.000000 10 C 2.795872 2.417825 1.397601 1.409018 0.000000 11 H 6.192806 5.902684 4.673415 3.974882 3.502150 12 H 5.902684 6.192803 5.372466 3.502148 3.974879 13 O 4.235730 5.046026 4.809843 2.383864 3.641206 14 H 2.167666 3.413051 3.884009 2.139591 3.402711 15 H 1.086203 2.158163 3.404217 3.401091 3.882073 16 H 2.158165 1.086202 2.151457 3.882074 3.401089 17 H 3.413051 2.167665 1.084779 3.402713 2.139592 18 O 5.046023 4.235724 2.843136 3.641209 2.383865 11 12 13 14 15 11 H 0.000000 12 H 2.508575 0.000000 13 O 4.484343 2.573321 0.000000 14 H 5.963655 4.806402 2.517894 0.000000 15 H 7.259965 6.816912 4.898185 2.500316 0.000000 16 H 6.816910 7.259962 6.112215 4.313238 2.486189 17 H 4.806403 5.963654 5.749131 4.968426 4.313236 18 O 2.573329 4.484348 5.376498 5.749131 6.112212 16 17 18 16 H 0.000000 17 H 2.500311 0.000000 18 O 4.898175 2.517888 0.000000 Stoichiometry C10H6O2 Framework group C1[X(C10H6O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024688 1.463489 -0.000033 2 6 0 -2.281663 0.671762 -0.000227 3 6 0 -2.281667 -0.671753 -0.000230 4 6 0 -1.024695 -1.463484 -0.000062 5 6 0 1.472605 -1.399721 0.000143 6 6 0 2.678002 -0.699436 0.000240 7 6 0 2.678003 0.699427 0.000239 8 6 0 1.472609 1.399714 0.000143 9 6 0 0.260180 -0.704511 0.000045 10 6 0 0.260183 0.704507 0.000049 11 1 0 -3.198544 1.254292 -0.000357 12 1 0 -3.198546 -1.254283 -0.000359 13 8 0 -1.061789 -2.688246 -0.000097 14 1 0 1.447825 -2.484216 0.000140 15 1 0 3.618356 -1.243099 0.000315 16 1 0 3.618357 1.243090 0.000315 17 1 0 1.447832 2.484210 0.000145 18 8 0 -1.061774 2.688251 -0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201737 1.0911785 0.5974014 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.936379046383 2.765593745527 -0.000062289733 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 -1.936379046383 2.765593745527 -0.000062289733 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 -1.936379046383 2.765593745527 -0.000062289733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.936379046383 2.765593745527 -0.000062289733 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.311717676129 1.269446711507 -0.000429311965 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 -4.311717676129 1.269446711507 -0.000429311965 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 -4.311717676129 1.269446711507 -0.000429311965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.311717676129 1.269446711507 -0.000429311965 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.311725730102 -1.269429269402 -0.000434233757 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 -4.311725730102 -1.269429269402 -0.000434233757 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 -4.311725730102 -1.269429269402 -0.000434233757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.311725730102 -1.269429269402 -0.000434233757 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.936393026606 -2.765584780078 -0.000117504885 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 -1.936393026606 -2.765584780078 -0.000117504885 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 -1.936393026606 -2.765584780078 -0.000117504885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.936393026606 -2.765584780078 -0.000117504885 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.782820914393 -2.645088477464 0.000269476634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.782820914393 -2.645088477464 0.000269476634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.782820914393 -2.645088477464 0.000269476634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.782820914393 -2.645088477464 0.000269476634 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 5.060690322004 -1.321741599856 0.000453039887 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 5.060690322004 -1.321741599856 0.000453039887 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 5.060690322004 -1.321741599856 0.000453039887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 5.060690322004 -1.321741599856 0.000453039887 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 5.060692592840 1.321725381823 0.000452003599 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 C7 Shell 26 SP 3 bf 92 - 95 5.060692592840 1.321725381823 0.000452003599 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 C7 Shell 27 SP 1 bf 96 - 99 5.060692592840 1.321725381823 0.000452003599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 5.060692592840 1.321725381823 0.000452003599 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 2.782826843652 2.645076195456 0.000269985915 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 30 SP 3 bf 107 - 110 2.782826843652 2.645076195456 0.000269985915 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 31 SP 1 bf 111 - 114 2.782826843652 2.645076195456 0.000269985915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 2.782826843652 2.645076195456 0.000269985915 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 0.491669888628 -1.331332820410 0.000085298445 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 C9 Shell 34 SP 3 bf 122 - 125 0.491669888628 -1.331332820410 0.000085298445 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 C9 Shell 35 SP 1 bf 126 - 129 0.491669888628 -1.331332820410 0.000085298445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 0.491669888628 -1.331332820410 0.000085298445 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 0.491674946548 1.331324506978 0.000092757194 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 C10 Shell 38 SP 3 bf 137 - 140 0.491674946548 1.331324506978 0.000092757194 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 C10 Shell 39 SP 1 bf 141 - 144 0.491674946548 1.331324506978 0.000092757194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 0.491674946548 1.331324506978 0.000092757194 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 41 S 3 bf 151 - 151 -6.044371829866 2.370268439456 -0.000675536666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 42 S 1 bf 152 - 152 -6.044371829866 2.370268439456 -0.000675536666 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 S 3 bf 153 - 153 -6.044376092749 -2.370251784941 -0.000678529615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 44 S 1 bf 154 - 154 -6.044376092749 -2.370251784941 -0.000678529615 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 45 S 6 bf 155 - 155 -2.006490218762 -5.080049536052 -0.000183908728 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 O13 Shell 46 SP 3 bf 156 - 159 -2.006490218762 -5.080049536052 -0.000183908728 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 O13 Shell 47 SP 1 bf 160 - 163 -2.006490218762 -5.080049536052 -0.000183908728 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 48 D 1 bf 164 - 169 -2.006490218762 -5.080049536052 -0.000183908728 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 2.735992840741 -4.694487797834 0.000264178976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 2.735992840741 -4.694487797834 0.000264178976 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 6.837702798846 -2.349115816539 0.000594592110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 6.837702798846 -2.349115816539 0.000594592110 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 6.837704552794 2.349099903085 0.000595190756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 6.837704552794 2.349099903085 0.000595190756 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 2.736006845657 4.694476479024 0.000273414067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 2.736006845657 4.694476479024 0.000273414067 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 57 S 6 bf 178 - 178 -2.006462192298 5.080058662708 -0.000297170975 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 O18 Shell 58 SP 3 bf 179 - 182 -2.006462192298 5.080058662708 -0.000297170975 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 O18 Shell 59 SP 1 bf 183 - 186 -2.006462192298 5.080058662708 -0.000297170975 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 60 D 1 bf 187 - 192 -2.006462192298 5.080058662708 -0.000297170975 0.8000000000D+00 0.1000000000D+01 There are 192 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -535.115944181 A.U. after 15 cycles Convg = 0.8473D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 48 vectors were produced by pass 5. 14 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 335 with in-core refinement. Isotropic polarizability for W= 0.000000 102.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15532 -19.15531 -10.29172 -10.29172 -10.22650 Alpha occ. eigenvalues -- -10.22568 -10.21964 -10.21914 -10.21629 -10.21575 Alpha occ. eigenvalues -- -10.21281 -10.21281 -1.05257 -1.05062 -0.88394 Alpha occ. eigenvalues -- -0.83409 -0.77355 -0.77198 -0.69420 -0.64672 Alpha occ. eigenvalues -- -0.63723 -0.58514 -0.53234 -0.53181 -0.49687 Alpha occ. eigenvalues -- -0.48227 -0.45131 -0.44640 -0.44457 -0.44185 Alpha occ. eigenvalues -- -0.42237 -0.42232 -0.40451 -0.37735 -0.37371 Alpha occ. eigenvalues -- -0.36563 -0.29932 -0.27500 -0.27315 -0.27219 Alpha occ. eigenvalues -- -0.26360 Alpha virt. eigenvalues -- -0.11639 -0.04378 -0.02481 0.04021 0.08100 Alpha virt. eigenvalues -- 0.08979 0.10495 0.13916 0.16295 0.16330 Alpha virt. eigenvalues -- 0.17435 0.18860 0.19547 0.23959 0.25840 Alpha virt. eigenvalues -- 0.25893 0.27836 0.31202 0.33766 0.34322 Alpha virt. eigenvalues -- 0.34502 0.43661 0.43911 0.47994 0.48622 Alpha virt. eigenvalues -- 0.50176 0.50712 0.51735 0.53954 0.55186 Alpha virt. eigenvalues -- 0.56078 0.56378 0.57930 0.59049 0.59141 Alpha virt. eigenvalues -- 0.60056 0.60609 0.63449 0.64824 0.65110 Alpha virt. eigenvalues -- 0.65766 0.67865 0.69437 0.73410 0.76170 Alpha virt. eigenvalues -- 0.77557 0.80683 0.81670 0.82304 0.83251 Alpha virt. eigenvalues -- 0.83526 0.85904 0.87033 0.87044 0.89331 Alpha virt. eigenvalues -- 0.92242 0.96379 0.97324 0.98916 0.99386 Alpha virt. eigenvalues -- 1.01970 1.02721 1.04793 1.08255 1.08673 Alpha virt. eigenvalues -- 1.13161 1.17711 1.18069 1.19803 1.22022 Alpha virt. eigenvalues -- 1.23250 1.24928 1.31033 1.35512 1.36084 Alpha virt. eigenvalues -- 1.37792 1.41970 1.42162 1.44049 1.44397 Alpha virt. eigenvalues -- 1.45003 1.45977 1.46301 1.47547 1.56584 Alpha virt. eigenvalues -- 1.64884 1.66787 1.72505 1.74851 1.77542 Alpha virt. eigenvalues -- 1.78886 1.79706 1.83134 1.83767 1.85765 Alpha virt. eigenvalues -- 1.85858 1.88987 1.89896 1.90784 1.92769 Alpha virt. eigenvalues -- 1.95035 2.00305 2.02646 2.02782 2.04085 Alpha virt. eigenvalues -- 2.07693 2.09601 2.10423 2.12258 2.18761 Alpha virt. eigenvalues -- 2.23203 2.24635 2.25744 2.27689 2.29487 Alpha virt. eigenvalues -- 2.30611 2.30840 2.41505 2.44256 2.51750 Alpha virt. eigenvalues -- 2.56740 2.57907 2.59647 2.61733 2.64253 Alpha virt. eigenvalues -- 2.65067 2.68081 2.68915 2.76055 2.78355 Alpha virt. eigenvalues -- 2.78599 2.85713 2.94502 2.94992 3.01394 Alpha virt. eigenvalues -- 3.04299 3.13881 3.31222 3.43937 3.94027 Alpha virt. eigenvalues -- 3.94080 4.06858 4.10718 4.11280 4.14126 Alpha virt. eigenvalues -- 4.30355 4.30695 4.39421 4.51163 4.60040 Alpha virt. eigenvalues -- 4.84190 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15532 -19.15531 -10.29172 -10.29172 -10.22650 1 1 C 1S -0.00008 -0.00003 0.71143 0.69284 -0.00165 2 2S 0.00002 0.00018 0.03591 0.03442 -0.00037 3 2PX 0.00001 -0.00001 -0.00008 -0.00005 0.00020 4 2PY 0.00004 0.00002 0.00040 0.00046 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00036 -0.00153 -0.01526 -0.00840 0.00313 7 3PX 0.00029 0.00023 -0.00038 -0.00074 -0.00080 8 3PY -0.00654 -0.00396 0.01294 0.00661 -0.00121 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 -0.00007 -0.00652 -0.00642 -0.00030 11 4YY -0.00076 -0.00061 -0.00575 -0.00573 -0.00017 12 4ZZ -0.00017 -0.00008 -0.00653 -0.00657 -0.00013 13 4XY 0.00000 0.00000 0.00001 0.00000 -0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00002 0.00134 0.00138 0.70185 17 2S 0.00018 0.00012 -0.00058 -0.00027 0.03476 18 2PX -0.00003 0.00000 -0.00012 -0.00019 0.00015 19 2PY 0.00002 -0.00011 -0.00010 0.00012 0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00413 -0.00019 0.01487 0.00275 -0.00702 22 3PX -0.00209 -0.00079 0.00696 0.00233 -0.00092 23 3PY 0.00199 0.00059 -0.00484 -0.00077 -0.00066 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00003 -0.00027 -0.00023 -0.00684 26 4YY -0.00010 -0.00002 -0.00027 -0.00023 -0.00671 27 4ZZ 0.00002 0.00004 -0.00025 -0.00022 -0.00692 28 4XY -0.00003 0.00000 -0.00018 -0.00016 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00002 0.00002 -0.00130 0.00142 0.70176 32 2S -0.00016 0.00014 0.00058 -0.00028 0.03475 33 2PX 0.00003 0.00000 0.00012 -0.00020 0.00015 34 2PY 0.00004 0.00011 -0.00010 -0.00012 -0.00015 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00407 -0.00068 -0.01479 0.00314 -0.00702 37 3PX 0.00198 -0.00103 -0.00690 0.00251 -0.00092 38 3PY 0.00190 -0.00082 -0.00482 0.00089 0.00066 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 -0.00004 0.00027 -0.00023 -0.00684 41 4YY 0.00010 -0.00003 0.00027 -0.00024 -0.00671 42 4ZZ -0.00001 0.00005 0.00025 -0.00023 -0.00692 43 4XY -0.00003 0.00000 -0.00018 0.00016 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00008 -0.00004 -0.69297 0.71131 -0.00165 47 2S 0.00001 0.00018 -0.03499 0.03535 -0.00037 48 2PX -0.00001 -0.00001 0.00007 -0.00005 0.00020 49 2PY 0.00004 -0.00002 0.00039 -0.00047 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00054 -0.00148 0.01503 -0.00880 0.00312 52 3PX -0.00026 0.00026 0.00036 -0.00075 -0.00080 53 3PY -0.00602 0.00471 0.01276 -0.00695 0.00121 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00007 -0.00008 0.00635 -0.00658 -0.00030 56 4YY 0.00068 -0.00070 0.00559 -0.00588 -0.00017 57 4ZZ 0.00016 -0.00010 0.00635 -0.00674 -0.00013 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 -0.00001 -0.00003 -0.00002 62 2S -0.00003 0.00007 0.00007 -0.00022 -0.00006 63 2PX -0.00004 0.00003 0.00010 -0.00007 0.00000 64 2PY 0.00002 0.00000 -0.00008 0.00003 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00241 -0.00164 -0.00485 0.00261 0.00052 67 3PX -0.00129 0.00093 0.00190 -0.00086 -0.00058 68 3PY 0.00097 -0.00099 -0.00094 0.00125 0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 -0.00002 -0.00009 0.00006 0.00002 71 4YY 0.00003 -0.00003 -0.00006 0.00006 0.00000 72 4ZZ 0.00000 0.00003 0.00000 -0.00008 -0.00002 73 4XY -0.00004 0.00006 0.00001 -0.00007 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 77 2S 0.00003 0.00002 -0.00005 -0.00005 0.00000 78 2PX 0.00001 -0.00002 -0.00001 0.00006 0.00000 79 2PY 0.00001 -0.00003 -0.00003 0.00003 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00074 -0.00009 0.00075 -0.00015 0.00026 82 3PX 0.00015 -0.00011 -0.00015 0.00004 -0.00001 83 3PY -0.00084 0.00031 0.00076 -0.00011 -0.00017 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 188 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 189 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21394 177 2S 0.09824 0.13418 178 18 O 1S 0.00000 -0.00003 2.07863 179 2S 0.00000 0.00038 -0.04289 0.50655 180 2PX 0.00000 0.00200 0.00000 0.00000 0.83420 181 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 182 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 3S -0.00002 0.00286 -0.04047 0.45669 0.00000 184 3PX -0.00017 0.01039 0.00000 0.00000 0.28667 185 3PY 0.00002 -0.00021 0.00000 0.00000 0.00000 186 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XX 0.00000 0.00003 -0.00039 -0.00636 0.00000 188 4YY 0.00000 -0.00010 -0.00037 -0.00594 0.00000 189 4ZZ 0.00000 -0.00001 -0.00047 -0.00343 0.00000 190 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 191 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 2PY 0.60734 182 2PZ 0.00000 0.54715 183 3S 0.00000 0.00000 0.74897 184 3PX 0.00000 0.00000 0.00000 0.39402 185 3PY 0.16568 0.00000 0.00000 0.00000 0.18177 186 3PZ 0.00000 0.17891 0.00000 0.00000 0.00000 187 4XX 0.00000 0.00000 -0.00890 0.00000 0.00000 188 4YY 0.00000 0.00000 -0.01480 0.00000 0.00000 189 4ZZ 0.00000 0.00000 -0.00425 0.00000 0.00000 190 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 191 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 3PZ 0.23442 187 4XX 0.00000 0.00063 188 4YY 0.00000 -0.00008 0.00294 189 4ZZ 0.00000 0.00015 -0.00010 0.00039 190 4XY 0.00000 0.00000 0.00000 0.00000 0.00175 191 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 191 4XZ 0.00001 192 4YZ 0.00000 0.00213 Gross orbital populations: 1 1 1 C 1S 1.99238 2 2S 0.72600 3 2PX 0.75175 4 2PY 0.74089 5 2PZ 0.48522 6 3S 0.41300 7 3PX 0.12214 8 3PY 0.02678 9 3PZ 0.30178 10 4XX -0.00298 11 4YY 0.01240 12 4ZZ -0.02711 13 4XY 0.04178 14 4XZ 0.00492 15 4YZ 0.01584 16 2 C 1S 1.99198 17 2S 0.71672 18 2PX 0.74160 19 2PY 0.78642 20 2PZ 0.53521 21 3S 0.56523 22 3PX 0.23641 23 3PY 0.17174 24 3PZ 0.40447 25 4XX 0.00761 26 4YY 0.00434 27 4ZZ -0.02401 28 4XY 0.01495 29 4XZ 0.00138 30 4YZ 0.00525 31 3 C 1S 1.99198 32 2S 0.71672 33 2PX 0.74160 34 2PY 0.78642 35 2PZ 0.53521 36 3S 0.56523 37 3PX 0.23641 38 3PY 0.17173 39 3PZ 0.40447 40 4XX 0.00761 41 4YY 0.00434 42 4ZZ -0.02401 43 4XY 0.01495 44 4XZ 0.00138 45 4YZ 0.00525 46 4 C 1S 1.99238 47 2S 0.72600 48 2PX 0.75176 49 2PY 0.74089 50 2PZ 0.48522 51 3S 0.41300 52 3PX 0.12214 53 3PY 0.02678 54 3PZ 0.30178 55 4XX -0.00298 56 4YY 0.01240 57 4ZZ -0.02711 58 4XY 0.04178 59 4XZ 0.00492 60 4YZ 0.01584 61 5 C 1S 1.99192 62 2S 0.71356 63 2PX 0.76327 64 2PY 0.77146 65 2PZ 0.54308 66 3S 0.54281 67 3PX 0.19152 68 3PY 0.24477 69 3PZ 0.39932 70 4XX 0.00080 71 4YY 0.01467 72 4ZZ -0.02432 73 4XY 0.01096 74 4XZ 0.00584 75 4YZ 0.00217 76 6 C 1S 1.99192 77 2S 0.71318 78 2PX 0.76023 79 2PY 0.76210 80 2PZ 0.54985 81 3S 0.52755 82 3PX 0.22346 83 3PY 0.17074 84 3PZ 0.41462 85 4XX 0.00992 86 4YY 0.00268 87 4ZZ -0.02439 88 4XY 0.01381 89 4XZ 0.00298 90 4YZ 0.00481 91 7 C 1S 1.99192 92 2S 0.71318 93 2PX 0.76023 94 2PY 0.76210 95 2PZ 0.54985 96 3S 0.52755 97 3PX 0.22346 98 3PY 0.17074 99 3PZ 0.41462 100 4XX 0.00992 101 4YY 0.00268 102 4ZZ -0.02439 103 4XY 0.01381 104 4XZ 0.00298 105 4YZ 0.00481 106 8 C 1S 1.99192 107 2S 0.71356 108 2PX 0.76327 109 2PY 0.77146 110 2PZ 0.54308 111 3S 0.54280 112 3PX 0.19152 113 3PY 0.24477 114 3PZ 0.39932 115 4XX 0.00080 116 4YY 0.01467 117 4ZZ -0.02432 118 4XY 0.01096 119 4XZ 0.00584 120 4YZ 0.00217 121 9 C 1S 1.99196 122 2S 0.71166 123 2PX 0.75394 124 2PY 0.76221 125 2PZ 0.57908 126 3S 0.49600 127 3PX 0.09913 128 3PY 0.14416 129 3PZ 0.41482 130 4XX 0.00405 131 4YY 0.00284 132 4ZZ -0.02326 133 4XY 0.01323 134 4XZ 0.00402 135 4YZ 0.00581 136 10 C 1S 1.99196 137 2S 0.71166 138 2PX 0.75394 139 2PY 0.76221 140 2PZ 0.57908 141 3S 0.49600 142 3PX 0.09913 143 3PY 0.14415 144 3PZ 0.41482 145 4XX 0.00405 146 4YY 0.00284 147 4ZZ -0.02326 148 4XY 0.01323 149 4XZ 0.00402 150 4YZ 0.00581 151 11 H 1S 0.52682 152 2S 0.30558 153 12 H 1S 0.52682 154 2S 0.30558 155 13 O 1S 1.99239 156 2S 0.90949 157 2PX 1.14541 158 2PY 0.92522 159 2PZ 0.78604 160 3S 1.05822 161 3PX 0.68730 162 3PY 0.44631 163 3PZ 0.52299 164 4XX -0.01555 165 4YY -0.00006 166 4ZZ -0.00895 167 4XY 0.00691 168 4XZ 0.00008 169 4YZ 0.01043 170 14 H 1S 0.52635 171 2S 0.30384 172 15 H 1S 0.53186 173 2S 0.32030 174 16 H 1S 0.53186 175 2S 0.32030 176 17 H 1S 0.52635 177 2S 0.30384 178 18 O 1S 1.99239 179 2S 0.90949 180 2PX 1.14541 181 2PY 0.92522 182 2PZ 0.78604 183 3S 1.05822 184 3PX 0.68730 185 3PY 0.44631 186 3PZ 0.52299 187 4XX -0.01555 188 4YY -0.00006 189 4ZZ -0.00895 190 4XY 0.00691 191 4XZ 0.00008 192 4YZ 0.01043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591150 0.329127 0.008654 -0.038099 0.008992 -0.000261 2 C 0.329127 5.266298 0.406187 0.008654 -0.002204 0.000016 3 C 0.008654 0.406187 5.266295 0.329129 0.012761 -0.000193 4 C -0.038099 0.008654 0.329129 4.591150 -0.063379 0.006643 5 C 0.008992 -0.002204 0.012761 -0.063379 5.072309 0.478743 6 C -0.000261 0.000016 -0.000193 0.006643 0.478743 4.911172 7 C 0.006643 -0.000193 0.000016 -0.000261 -0.021843 0.519077 8 C -0.063378 0.012761 -0.002204 0.008992 -0.055868 -0.021843 9 C -0.001250 -0.023631 -0.078124 0.256033 0.475665 -0.020670 10 C 0.256032 -0.078124 -0.023631 -0.001250 -0.055806 -0.034260 11 H -0.029087 0.341191 -0.032387 0.003024 0.000016 0.000000 12 H 0.003024 -0.032387 0.341192 -0.029087 -0.000159 0.000001 13 O -0.000089 0.005928 -0.074978 0.542091 0.000524 0.000864 14 H -0.000097 -0.000034 0.000672 -0.008526 0.356051 -0.041416 15 H 0.000011 0.000000 0.000002 -0.000141 -0.038192 0.362196 16 H -0.000141 0.000002 0.000000 0.000011 0.003901 -0.040676 17 H -0.008526 0.000672 -0.000034 -0.000097 0.000388 0.004083 18 O 0.542092 -0.074977 0.005928 -0.000089 -0.000064 -0.000010 7 8 9 10 11 12 1 C 0.006643 -0.063378 -0.001250 0.256032 -0.029087 0.003024 2 C -0.000193 0.012761 -0.023631 -0.078124 0.341191 -0.032387 3 C 0.000016 -0.002204 -0.078124 -0.023631 -0.032387 0.341192 4 C -0.000261 0.008992 0.256033 -0.001250 0.003024 -0.029087 5 C -0.021843 -0.055868 0.475665 -0.055806 0.000016 -0.000159 6 C 0.519077 -0.021843 -0.020670 -0.034260 0.000000 0.000001 7 C 4.911172 0.478743 -0.034260 -0.020670 0.000001 0.000000 8 C 0.478743 5.072309 -0.055806 0.475665 -0.000159 0.000016 9 C -0.034260 -0.055806 5.126696 0.427389 -0.000201 0.006135 10 C -0.020670 0.475665 0.427389 5.126700 0.006135 -0.000201 11 H 0.000001 -0.000159 -0.000201 0.006135 0.547692 -0.006435 12 H 0.000000 0.000016 0.006135 -0.000201 -0.006435 0.547691 13 O -0.000010 -0.000064 -0.090550 0.004590 -0.000066 0.002690 14 H 0.004083 0.000388 -0.041119 0.004827 0.000000 -0.000008 15 H -0.040676 0.003901 0.002953 0.000953 0.000000 0.000000 16 H 0.362196 -0.038192 0.000953 0.002953 0.000000 0.000000 17 H -0.041416 0.356051 0.004827 -0.041119 -0.000008 0.000000 18 O 0.000864 0.000524 0.004590 -0.090550 0.002690 -0.000066 13 14 15 16 17 18 1 C -0.000089 -0.000097 0.000011 -0.000141 -0.008526 0.542092 2 C 0.005928 -0.000034 0.000000 0.000002 0.000672 -0.074977 3 C -0.074978 0.000672 0.000002 0.000000 -0.000034 0.005928 4 C 0.542091 -0.008526 -0.000141 0.000011 -0.000097 -0.000089 5 C 0.000524 0.356051 -0.038192 0.003901 0.000388 -0.000064 6 C 0.000864 -0.041416 0.362196 -0.040676 0.004083 -0.000010 7 C -0.000010 0.004083 -0.040676 0.362196 -0.041416 0.000864 8 C -0.000064 0.000388 0.003901 -0.038192 0.356051 0.000524 9 C -0.090550 -0.041119 0.002953 0.000953 0.004827 0.004590 10 C 0.004590 0.004827 0.000953 0.002953 -0.041119 -0.090550 11 H -0.000066 0.000000 0.000000 0.000000 -0.000008 0.002690 12 H 0.002690 -0.000008 0.000000 0.000000 0.000000 -0.000066 13 O 8.060215 0.015093 0.000002 0.000000 0.000000 0.000000 14 H 0.015093 0.544593 -0.004187 -0.000151 0.000017 0.000000 15 H 0.000002 -0.004187 0.570364 -0.004877 -0.000151 0.000000 16 H 0.000000 -0.000151 -0.004877 0.570364 -0.004187 0.000002 17 H 0.000000 0.000017 -0.000151 -0.004187 0.544593 0.015093 18 O 0.000000 0.000000 0.000000 0.000002 0.015093 8.060214 Mulliken atomic charges: 1 1 C 0.395203 2 C -0.159286 3 C -0.159284 4 C 0.395201 5 C -0.171834 6 C -0.123464 7 C -0.123464 8 C -0.171833 9 C 0.040370 10 C 0.040367 11 H 0.167595 12 H 0.167595 13 O -0.466240 14 H 0.169816 15 H 0.147842 16 H 0.147842 17 H 0.169816 18 O -0.466240 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395203 2 C 0.008308 3 C 0.008311 4 C 0.395201 5 C -0.002019 6 C 0.024378 7 C 0.024378 8 C -0.002018 9 C 0.040370 10 C 0.040367 11 H 0.000000 12 H 0.000000 13 O -0.466240 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.466240 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.883527 2 C -0.113460 3 C -0.113459 4 C 0.883525 5 C -0.046544 6 C 0.017133 7 C 0.017134 8 C -0.046545 9 C -0.194815 10 C -0.194815 11 H 0.036642 12 H 0.036643 13 O -0.679914 14 H 0.070667 15 H 0.026764 16 H 0.026764 17 H 0.070667 18 O -0.679914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.883527 2 C -0.076818 3 C -0.076816 4 C 0.883525 5 C 0.024123 6 C 0.043897 7 C 0.043898 8 C 0.024122 9 C -0.194815 10 C -0.194815 11 H 0.000000 12 H 0.000000 13 O -0.679914 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.679914 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3716 Y= 0.0000 Z= 0.0003 Tot= 1.3716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7310 YY= -79.7152 ZZ= -67.9823 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4119 YY= -12.5724 ZZ= -0.8395 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4892 YYY= -0.0001 ZZZ= -0.0019 XYY= 25.0458 XXY= 0.0001 XXZ= 0.0000 XZZ= -6.1593 YZZ= 0.0000 YYZ= 0.0033 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.1324 YYYY= -1092.0500 ZZZZ= -65.5114 XXXY= 0.0000 XXXZ= -0.0359 YYYX= -0.0002 YYYZ= 0.0044 ZZZX= -0.0629 ZZZY= 0.0018 XXYY= -361.6833 XXZZ= -243.7302 YYZZ= -166.8173 XXYZ= 0.0010 YYXZ= -0.0194 ZZXY= 0.0001 N-N= 6.216410537600D+02 E-N=-2.488576357287D+03 KE= 5.301712219489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15532 29.02501 2 (A)--O -19.15531 29.02629 3 (A)--O -10.29172 15.88764 4 (A)--O -10.29172 15.88538 5 (A)--O -10.22650 15.87235 6 (A)--O -10.22568 15.88687 7 (A)--O -10.21964 15.87445 8 (A)--O -10.21914 15.88475 9 (A)--O -10.21629 15.87433 10 (A)--O -10.21575 15.88486 11 (A)--O -10.21281 15.88233 12 (A)--O -10.21281 15.88071 13 (A)--O -1.05257 2.60987 14 (A)--O -1.05062 2.65253 15 (A)--O -0.88394 1.54692 16 (A)--O -0.83409 1.58130 17 (A)--O -0.77355 1.66694 18 (A)--O -0.77198 1.65043 19 (A)--O -0.69420 1.81906 20 (A)--O -0.64672 1.50539 21 (A)--O -0.63723 1.48369 22 (A)--O -0.58514 1.47484 23 (A)--O -0.53234 1.56849 24 (A)--O -0.53181 1.38206 25 (A)--O -0.49687 1.65719 26 (A)--O -0.48227 1.33271 27 (A)--O -0.45131 1.67645 28 (A)--O -0.44640 1.53446 29 (A)--O -0.44457 1.79066 30 (A)--O -0.44185 1.19213 31 (A)--O -0.42237 1.87720 32 (A)--O -0.42232 1.60192 33 (A)--O -0.40451 1.64525 34 (A)--O -0.37735 1.61285 35 (A)--O -0.37371 1.13704 36 (A)--O -0.36563 1.55612 37 (A)--O -0.29932 1.52708 38 (A)--O -0.27500 1.24711 39 (A)--O -0.27315 2.36641 40 (A)--O -0.27219 1.22687 41 (A)--O -0.26360 2.29768 42 (A)--V -0.11639 1.78329 43 (A)--V -0.04378 1.48412 44 (A)--V -0.02481 1.38947 45 (A)--V 0.04021 1.90007 46 (A)--V 0.08100 1.69015 47 (A)--V 0.08979 1.01279 48 (A)--V 0.10495 1.03566 49 (A)--V 0.13916 1.06498 50 (A)--V 0.16295 1.16609 51 (A)--V 0.16330 1.34765 52 (A)--V 0.17435 1.22075 53 (A)--V 0.18860 2.03306 54 (A)--V 0.19547 2.10139 55 (A)--V 0.23959 1.68797 56 (A)--V 0.25840 1.91086 57 (A)--V 0.25893 1.82289 58 (A)--V 0.27836 1.79302 59 (A)--V 0.31202 1.53702 60 (A)--V 0.33766 2.30580 61 (A)--V 0.34322 2.38426 62 (A)--V 0.34502 1.97008 63 (A)--V 0.43661 2.54680 64 (A)--V 0.43911 2.33708 65 (A)--V 0.47994 1.98694 66 (A)--V 0.48622 1.72038 67 (A)--V 0.50176 1.87688 68 (A)--V 0.50712 2.47658 69 (A)--V 0.51735 2.00818 70 (A)--V 0.53954 1.78343 71 (A)--V 0.55186 2.03915 72 (A)--V 0.56078 2.36616 73 (A)--V 0.56378 2.56382 74 (A)--V 0.57930 2.05516 75 (A)--V 0.59049 2.23382 76 (A)--V 0.59141 1.86494 77 (A)--V 0.60056 2.10407 78 (A)--V 0.60609 2.14563 79 (A)--V 0.63449 2.30074 80 (A)--V 0.64824 2.20970 81 (A)--V 0.65110 3.28717 82 (A)--V 0.65766 2.16210 83 (A)--V 0.67865 2.19448 84 (A)--V 0.69437 3.26906 85 (A)--V 0.73410 2.21151 86 (A)--V 0.76170 2.39597 87 (A)--V 0.77557 2.42771 88 (A)--V 0.80683 2.77775 89 (A)--V 0.81670 2.73099 90 (A)--V 0.82304 2.59549 91 (A)--V 0.83251 2.86488 92 (A)--V 0.83526 2.34880 93 (A)--V 0.85904 2.49203 94 (A)--V 0.87033 2.64843 95 (A)--V 0.87044 2.38604 96 (A)--V 0.89331 2.51750 97 (A)--V 0.92242 2.65467 98 (A)--V 0.96379 2.34531 99 (A)--V 0.97324 2.21307 100 (A)--V 0.98916 2.34353 101 (A)--V 0.99386 3.45173 102 (A)--V 1.01970 2.82218 103 (A)--V 1.02721 3.34806 104 (A)--V 1.04793 2.44760 105 (A)--V 1.08255 2.69732 106 (A)--V 1.08673 2.47240 107 (A)--V 1.13161 2.48614 108 (A)--V 1.17711 2.70632 109 (A)--V 1.18069 2.69807 110 (A)--V 1.19803 2.35970 111 (A)--V 1.22022 2.67767 112 (A)--V 1.23250 2.40032 113 (A)--V 1.24928 2.86191 114 (A)--V 1.31033 2.61418 115 (A)--V 1.35512 2.52954 116 (A)--V 1.36084 2.59572 117 (A)--V 1.37792 2.53076 118 (A)--V 1.41970 2.62661 119 (A)--V 1.42162 2.61496 120 (A)--V 1.44049 2.63156 121 (A)--V 1.44397 2.66373 122 (A)--V 1.45003 2.82758 123 (A)--V 1.45977 2.70608 124 (A)--V 1.46301 2.66962 125 (A)--V 1.47547 2.68049 126 (A)--V 1.56584 2.78779 127 (A)--V 1.64884 3.21118 128 (A)--V 1.66787 3.05311 129 (A)--V 1.72505 2.84016 130 (A)--V 1.74851 2.80490 131 (A)--V 1.77542 3.20683 132 (A)--V 1.78886 3.14663 133 (A)--V 1.79706 3.35009 134 (A)--V 1.83134 3.07774 135 (A)--V 1.83767 3.11163 136 (A)--V 1.85765 2.97536 137 (A)--V 1.85858 3.19241 138 (A)--V 1.88987 3.30098 139 (A)--V 1.89896 3.25246 140 (A)--V 1.90784 3.16717 141 (A)--V 1.92769 3.46193 142 (A)--V 1.95035 3.20366 143 (A)--V 2.00305 3.51307 144 (A)--V 2.02646 3.69409 145 (A)--V 2.02782 3.73655 146 (A)--V 2.04085 3.50757 147 (A)--V 2.07693 3.31669 148 (A)--V 2.09601 3.31566 149 (A)--V 2.10423 3.58605 150 (A)--V 2.12258 3.54768 151 (A)--V 2.18761 3.41640 152 (A)--V 2.23203 3.77660 153 (A)--V 2.24635 3.50621 154 (A)--V 2.25744 3.52937 155 (A)--V 2.27689 3.55322 156 (A)--V 2.29487 3.60625 157 (A)--V 2.30611 3.58614 158 (A)--V 2.30840 3.78675 159 (A)--V 2.41505 4.12899 160 (A)--V 2.44256 4.08069 161 (A)--V 2.51750 3.79590 162 (A)--V 2.56740 4.41012 163 (A)--V 2.57907 3.83215 164 (A)--V 2.59647 3.89172 165 (A)--V 2.61733 4.16524 166 (A)--V 2.64253 4.20651 167 (A)--V 2.65067 4.21748 168 (A)--V 2.68081 3.97854 169 (A)--V 2.68915 4.48734 170 (A)--V 2.76055 4.58339 171 (A)--V 2.78355 4.63373 172 (A)--V 2.78599 4.58329 173 (A)--V 2.85713 4.51271 174 (A)--V 2.94502 4.80199 175 (A)--V 2.94992 5.01455 176 (A)--V 3.01394 4.66848 177 (A)--V 3.04299 4.93673 178 (A)--V 3.13881 4.95519 179 (A)--V 3.31222 5.26818 180 (A)--V 3.43937 5.30214 181 (A)--V 3.94027 10.16285 182 (A)--V 3.94080 10.07834 183 (A)--V 4.06858 10.20837 184 (A)--V 4.10718 10.20715 185 (A)--V 4.11280 10.18295 186 (A)--V 4.14126 10.50736 187 (A)--V 4.30355 10.33385 188 (A)--V 4.30695 10.21020 189 (A)--V 4.39421 10.58041 190 (A)--V 4.51163 10.96268 191 (A)--V 4.60040 10.95999 192 (A)--V 4.84190 11.12606 Total kinetic energy from orbitals= 5.301712219489D+02 Exact polarizability: 135.927 0.000 135.132 0.009 -0.001 36.150 Approx polarizability: 206.688 0.000 291.963 0.014 -0.002 57.656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404868 0.000638279 -0.000025193 2 6 -0.000369881 0.000158367 0.000008730 3 6 -0.000301589 0.000269837 0.000003151 4 6 -0.000408378 -0.000634759 -0.000008086 5 6 -0.000488179 0.000118901 -0.000000467 6 6 0.000438299 0.000018082 -0.000000221 7 6 0.000167840 -0.000405033 -0.000000535 8 6 -0.000313776 0.000392925 0.000000676 9 6 0.000364203 -0.000228882 0.000003754 10 6 0.000360662 -0.000235344 0.000007454 11 1 0.000186966 -0.000202762 -0.000000346 12 1 0.000263522 -0.000085017 -0.000001096 13 8 0.000170618 0.000318103 0.000003126 14 1 0.000224215 0.000277401 -0.000000168 15 1 -0.000164675 0.000101266 0.000000146 16 1 -0.000161253 0.000107112 -0.000000049 17 1 -0.000156926 -0.000319969 -0.000000087 18 8 -0.000216537 -0.000288507 0.000009212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638279 RMS 0.000253506 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000405( 1) 0.000638( 19) -0.000025( 37) 2 C -0.000370( 2) 0.000158( 20) 0.000009( 38) 3 C -0.000302( 3) 0.000270( 21) 0.000003( 39) 4 C -0.000408( 4) -0.000635( 22) -0.000008( 40) 5 C -0.000488( 5) 0.000119( 23) 0.000000( 41) 6 C 0.000438( 6) 0.000018( 24) 0.000000( 42) 7 C 0.000168( 7) -0.000405( 25) -0.000001( 43) 8 C -0.000314( 8) 0.000393( 26) 0.000001( 44) 9 C 0.000364( 9) -0.000229( 27) 0.000004( 45) 10 C 0.000361( 10) -0.000235( 28) 0.000007( 46) 11 H 0.000187( 11) -0.000203( 29) 0.000000( 47) 12 H 0.000264( 12) -0.000085( 30) -0.000001( 48) 13 O 0.000171( 13) 0.000318( 31) 0.000003( 49) 14 H 0.000224( 14) 0.000277( 32) 0.000000( 50) 15 H -0.000165( 15) 0.000101( 33) 0.000000( 51) 16 H -0.000161( 16) 0.000107( 34) 0.000000( 52) 17 H -0.000157( 17) -0.000320( 35) 0.000000( 53) 18 O -0.000217( 18) -0.000289( 36) 0.000009( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000638279 RMS 0.000253506 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.115166772 A.U. after 10 cycles Convg = 0.7890D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 102.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15409 -19.15409 -10.29033 -10.29032 -10.22241 Alpha occ. eigenvalues -- -10.22160 -10.22156 -10.22106 -10.22080 -10.22026 Alpha occ. eigenvalues -- -10.21593 -10.21592 -1.05118 -1.04922 -0.88627 Alpha occ. eigenvalues -- -0.83263 -0.77640 -0.77337 -0.69308 -0.64838 Alpha occ. eigenvalues -- -0.63785 -0.58656 -0.53359 -0.53195 -0.49555 Alpha occ. eigenvalues -- -0.48344 -0.45328 -0.44740 -0.44506 -0.44121 Alpha occ. eigenvalues -- -0.42179 -0.42050 -0.40313 -0.37945 -0.37595 Alpha occ. eigenvalues -- -0.36853 -0.29585 -0.27760 -0.27522 -0.27175 Alpha occ. eigenvalues -- -0.26219 Alpha virt. eigenvalues -- -0.11507 -0.04598 -0.02552 0.04045 0.08038 Alpha virt. eigenvalues -- 0.08290 0.11212 0.13362 0.15883 0.16385 Alpha virt. eigenvalues -- 0.17449 0.18756 0.19677 0.23925 0.25551 Alpha virt. eigenvalues -- 0.25808 0.27772 0.31006 0.33746 0.34327 Alpha virt. eigenvalues -- 0.34429 0.43722 0.44035 0.48039 0.48563 Alpha virt. eigenvalues -- 0.50500 0.50518 0.51541 0.53665 0.55063 Alpha virt. eigenvalues -- 0.56077 0.56110 0.57912 0.58642 0.58644 Alpha virt. eigenvalues -- 0.59961 0.60589 0.63513 0.64755 0.65273 Alpha virt. eigenvalues -- 0.65603 0.67794 0.69424 0.73267 0.76433 Alpha virt. eigenvalues -- 0.77697 0.80414 0.81042 0.81968 0.83490 Alpha virt. eigenvalues -- 0.83758 0.86304 0.86620 0.87119 0.89334 Alpha virt. eigenvalues -- 0.91974 0.96406 0.97350 0.98774 0.99544 Alpha virt. eigenvalues -- 1.02010 1.02881 1.04563 1.08169 1.08756 Alpha virt. eigenvalues -- 1.13199 1.17512 1.17979 1.19854 1.22019 Alpha virt. eigenvalues -- 1.23007 1.24971 1.31018 1.35443 1.36068 Alpha virt. eigenvalues -- 1.37868 1.41942 1.42177 1.43724 1.44653 Alpha virt. eigenvalues -- 1.45153 1.45744 1.45954 1.47177 1.56622 Alpha virt. eigenvalues -- 1.64994 1.66954 1.72485 1.74968 1.77351 Alpha virt. eigenvalues -- 1.78749 1.79665 1.83268 1.83847 1.85855 Alpha virt. eigenvalues -- 1.85864 1.88881 1.89723 1.90873 1.92791 Alpha virt. eigenvalues -- 1.95088 2.00102 2.02543 2.02747 2.04313 Alpha virt. eigenvalues -- 2.07899 2.09413 2.10384 2.11950 2.18521 Alpha virt. eigenvalues -- 2.23093 2.24686 2.25471 2.27375 2.29472 Alpha virt. eigenvalues -- 2.30626 2.31024 2.41558 2.44141 2.51793 Alpha virt. eigenvalues -- 2.56652 2.58036 2.59656 2.61495 2.64193 Alpha virt. eigenvalues -- 2.65106 2.67977 2.68678 2.76042 2.78192 Alpha virt. eigenvalues -- 2.78473 2.85645 2.94388 2.95163 3.01447 Alpha virt. eigenvalues -- 3.04433 3.13906 3.31261 3.43720 3.94168 Alpha virt. eigenvalues -- 3.94222 4.06447 4.10855 4.10954 4.14157 Alpha virt. eigenvalues -- 4.30097 4.30803 4.39365 4.51272 4.59906 Alpha virt. eigenvalues -- 4.84209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591158 0.331023 0.008810 -0.037944 0.009070 -0.000222 2 C 0.331023 5.261965 0.404953 0.008810 -0.002296 0.000014 3 C 0.008810 0.404953 5.261962 0.331024 0.012898 -0.000189 4 C -0.037944 0.008810 0.331024 4.591159 -0.063345 0.006626 5 C 0.009070 -0.002296 0.012898 -0.063345 5.075713 0.478713 6 C -0.000222 0.000014 -0.000189 0.006626 0.478713 4.915327 7 C 0.006626 -0.000189 0.000014 -0.000223 -0.021788 0.519719 8 C -0.063345 0.012898 -0.002296 0.009070 -0.056415 -0.021788 9 C -0.001355 -0.023715 -0.077921 0.254048 0.474091 -0.021202 10 C 0.254047 -0.077921 -0.023715 -0.001355 -0.056003 -0.034135 11 H -0.029118 0.343680 -0.031120 0.002961 0.000016 0.000000 12 H 0.002961 -0.031120 0.343681 -0.029118 -0.000154 0.000001 13 O -0.000091 0.005955 -0.074853 0.541690 0.000808 0.000869 14 H -0.000097 -0.000035 0.000680 -0.008515 0.354992 -0.042302 15 H 0.000011 0.000000 0.000002 -0.000144 -0.038767 0.360736 16 H -0.000144 0.000002 0.000000 0.000011 0.003971 -0.042336 17 H -0.008515 0.000680 -0.000035 -0.000097 0.000389 0.004081 18 O 0.541691 -0.074853 0.005955 -0.000091 -0.000065 -0.000010 7 8 9 10 11 12 1 C 0.006626 -0.063345 -0.001355 0.254047 -0.029118 0.002961 2 C -0.000189 0.012898 -0.023715 -0.077921 0.343680 -0.031120 3 C 0.000014 -0.002296 -0.077921 -0.023715 -0.031120 0.343681 4 C -0.000223 0.009070 0.254048 -0.001355 0.002961 -0.029118 5 C -0.021788 -0.056415 0.474091 -0.056003 0.000016 -0.000154 6 C 0.519719 -0.021788 -0.021202 -0.034135 0.000000 0.000001 7 C 4.915327 0.478713 -0.034135 -0.021202 0.000001 0.000000 8 C 0.478713 5.075712 -0.056003 0.474090 -0.000154 0.000016 9 C -0.034135 -0.056003 5.127435 0.428885 -0.000174 0.005955 10 C -0.021202 0.474090 0.428885 5.127438 0.005955 -0.000174 11 H 0.000001 -0.000154 -0.000174 0.005955 0.534128 -0.006090 12 H 0.000000 0.000016 0.005955 -0.000174 -0.006090 0.534127 13 O -0.000010 -0.000065 -0.090417 0.004552 -0.000064 0.002363 14 H 0.004081 0.000389 -0.040371 0.004897 0.000000 -0.000008 15 H -0.042336 0.003971 0.002980 0.000965 0.000000 0.000000 16 H 0.360735 -0.038767 0.000965 0.002980 0.000000 0.000000 17 H -0.042302 0.354992 0.004897 -0.040371 -0.000008 0.000000 18 O 0.000869 0.000808 0.004552 -0.090417 0.002363 -0.000064 13 14 15 16 17 18 1 C -0.000091 -0.000097 0.000011 -0.000144 -0.008515 0.541691 2 C 0.005955 -0.000035 0.000000 0.000002 0.000680 -0.074853 3 C -0.074853 0.000680 0.000002 0.000000 -0.000035 0.005955 4 C 0.541690 -0.008515 -0.000144 0.000011 -0.000097 -0.000091 5 C 0.000808 0.354992 -0.038767 0.003971 0.000389 -0.000065 6 C 0.000869 -0.042302 0.360736 -0.042336 0.004081 -0.000010 7 C -0.000010 0.004081 -0.042336 0.360735 -0.042302 0.000869 8 C -0.000065 0.000389 0.003971 -0.038767 0.354992 0.000808 9 C -0.090417 -0.040371 0.002980 0.000965 0.004897 0.004552 10 C 0.004552 0.004897 0.000965 0.002980 -0.040371 -0.090417 11 H -0.000064 0.000000 0.000000 0.000000 -0.000008 0.002363 12 H 0.002363 -0.000008 0.000000 0.000000 0.000000 -0.000064 13 O 8.057488 0.015558 0.000002 0.000000 0.000000 0.000000 14 H 0.015558 0.547126 -0.004249 -0.000155 0.000017 0.000000 15 H 0.000002 -0.004249 0.585233 -0.005085 -0.000155 0.000000 16 H 0.000000 -0.000155 -0.005085 0.585233 -0.004249 0.000002 17 H 0.000000 0.000017 -0.000155 -0.004249 0.547126 0.015558 18 O 0.000000 0.000000 0.000000 0.000002 0.015558 8.057487 Mulliken atomic charges: 1 1 C 0.395433 2 C -0.159852 3 C -0.159850 4 C 0.395432 5 C -0.171827 6 C -0.123903 7 C -0.123903 8 C -0.171826 9 C 0.041485 10 C 0.041482 11 H 0.177624 12 H 0.177624 13 O -0.463786 14 H 0.167990 15 H 0.136835 16 H 0.136835 17 H 0.167990 18 O -0.463785 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395433 2 C 0.017772 3 C 0.017774 4 C 0.395432 5 C -0.003837 6 C 0.012933 7 C 0.012933 8 C -0.003836 9 C 0.041485 10 C 0.041482 11 H 0.000000 12 H 0.000000 13 O -0.463786 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.463785 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.878897 2 C -0.117360 3 C -0.117359 4 C 0.878896 5 C -0.046632 6 C 0.013963 7 C 0.013964 8 C -0.046633 9 C -0.186228 10 C -0.186229 11 H 0.045580 12 H 0.045582 13 O -0.675263 14 H 0.069895 15 H 0.017147 16 H 0.017147 17 H 0.069895 18 O -0.675263 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.878897 2 C -0.071779 3 C -0.071777 4 C 0.878896 5 C 0.023263 6 C 0.031111 7 C 0.031111 8 C 0.023262 9 C -0.186228 10 C -0.186229 11 H 0.000000 12 H 0.000000 13 O -0.675263 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.675263 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.8024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7201 Y= 0.0000 Z= 0.0002 Tot= 0.7201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1773 YY= -79.6215 ZZ= -67.9890 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.0853 YY= -12.3589 ZZ= -0.7264 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0825 YYY= -0.0001 ZZZ= -0.0020 XYY= 23.4766 XXY= 0.0001 XXZ= -0.0006 XZZ= -6.5397 YZZ= 0.0000 YYZ= 0.0032 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1129.0313 YYYY= -1090.9431 ZZZZ= -65.5272 XXXY= 0.0000 XXXZ= -0.0363 YYYX= -0.0002 YYYZ= 0.0044 ZZZX= -0.0630 ZZZY= 0.0018 XXYY= -362.1117 XXZZ= -244.0966 YYZZ= -166.7886 XXYZ= 0.0010 YYXZ= -0.0195 ZZXY= 0.0001 N-N= 6.216410537600D+02 E-N=-2.488538705946D+03 KE= 5.301693974997D+02 Exact polarizability: 135.392 0.000 135.188 0.009 -0.001 36.150 Approx polarizability: 205.266 0.000 292.326 0.014 -0.002 57.655 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002400660 -0.000316984 -0.000025366 2 6 0.000736980 0.000669329 0.000008759 3 6 0.000739414 -0.000668833 0.000003173 4 6 -0.002400397 0.000315904 -0.000008268 5 6 0.000800915 0.000327336 -0.000000466 6 6 -0.000695886 -0.000189909 -0.000000264 7 6 -0.000695662 0.000189810 -0.000000570 8 6 0.000801410 -0.000327096 0.000000674 9 6 0.000438550 0.000514926 0.000003797 10 6 0.000438051 -0.000513799 0.000007507 11 1 -0.000212650 -0.000036549 -0.000000305 12 1 -0.000213806 0.000036637 -0.000001056 13 8 0.001233695 0.000125292 0.000003189 14 1 -0.000237419 -0.000396818 -0.000000157 15 1 0.000335693 -0.000142882 0.000000173 16 1 0.000335956 0.000142676 -0.000000019 17 1 -0.000237695 0.000396481 -0.000000092 18 8 0.001233511 -0.000125519 0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400660 RMS 0.000623988 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.117207022 A.U. after 10 cycles Convg = 0.7557D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.10830028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 102.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15652 -19.15652 -10.29310 -10.29309 -10.23060 Alpha occ. eigenvalues -- -10.22979 -10.21776 -10.21726 -10.21185 -10.21132 Alpha occ. eigenvalues -- -10.20974 -10.20974 -1.05395 -1.05200 -0.88181 Alpha occ. eigenvalues -- -0.83566 -0.77080 -0.77047 -0.69554 -0.64520 Alpha occ. eigenvalues -- -0.63655 -0.58377 -0.53181 -0.53119 -0.49891 Alpha occ. eigenvalues -- -0.48074 -0.45032 -0.44508 -0.44318 -0.44264 Alpha occ. eigenvalues -- -0.42443 -0.42284 -0.40589 -0.37477 -0.37148 Alpha occ. eigenvalues -- -0.36263 -0.30280 -0.27453 -0.27234 -0.26922 Alpha occ. eigenvalues -- -0.26498 Alpha virt. eigenvalues -- -0.11783 -0.04170 -0.02419 0.04007 0.08165 Alpha virt. eigenvalues -- 0.09365 0.10042 0.14261 0.15858 0.16787 Alpha virt. eigenvalues -- 0.17937 0.18974 0.19398 0.23979 0.25983 Alpha virt. eigenvalues -- 0.26139 0.27873 0.31416 0.33792 0.34214 Alpha virt. eigenvalues -- 0.34696 0.43562 0.43823 0.47902 0.48670 Alpha virt. eigenvalues -- 0.49827 0.50899 0.51940 0.54238 0.55282 Alpha virt. eigenvalues -- 0.56086 0.56652 0.57942 0.59445 0.59619 Alpha virt. eigenvalues -- 0.60199 0.60587 0.63391 0.64927 0.64954 Alpha virt. eigenvalues -- 0.65950 0.67946 0.69453 0.73572 0.75901 Alpha virt. eigenvalues -- 0.77397 0.80894 0.82115 0.82626 0.82975 Alpha virt. eigenvalues -- 0.83569 0.85446 0.86931 0.87402 0.89459 Alpha virt. eigenvalues -- 0.92502 0.96355 0.97305 0.99063 0.99230 Alpha virt. eigenvalues -- 1.01921 1.02562 1.05035 1.08330 1.08585 Alpha virt. eigenvalues -- 1.13128 1.17923 1.18169 1.19736 1.22026 Alpha virt. eigenvalues -- 1.23498 1.24886 1.31054 1.35578 1.36103 Alpha virt. eigenvalues -- 1.37706 1.41764 1.42315 1.44206 1.44374 Alpha virt. eigenvalues -- 1.44850 1.46213 1.46652 1.47912 1.56544 Alpha virt. eigenvalues -- 1.64767 1.66622 1.72522 1.74733 1.77715 Alpha virt. eigenvalues -- 1.79020 1.79739 1.83000 1.83695 1.85677 Alpha virt. eigenvalues -- 1.85840 1.89023 1.90004 1.90772 1.92810 Alpha virt. eigenvalues -- 1.94989 2.00501 2.02673 2.02815 2.03936 Alpha virt. eigenvalues -- 2.07479 2.09781 2.10463 2.12563 2.18994 Alpha virt. eigenvalues -- 2.23313 2.24588 2.26011 2.27999 2.29501 Alpha virt. eigenvalues -- 2.30600 2.30655 2.41452 2.44366 2.51700 Alpha virt. eigenvalues -- 2.56821 2.57781 2.59639 2.61934 2.64317 Alpha virt. eigenvalues -- 2.65049 2.68191 2.69149 2.76072 2.78519 Alpha virt. eigenvalues -- 2.78716 2.85779 2.94621 2.94823 3.01344 Alpha virt. eigenvalues -- 3.04168 3.13854 3.31185 3.44153 3.93884 Alpha virt. eigenvalues -- 3.93937 4.07259 4.10543 4.11599 4.14133 Alpha virt. eigenvalues -- 4.30564 4.30610 4.39495 4.51057 4.60170 Alpha virt. eigenvalues -- 4.84174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591452 0.327093 0.008471 -0.038256 0.008913 -0.000298 2 C 0.327093 5.270969 0.407474 0.008471 -0.002113 0.000018 3 C 0.008471 0.407474 5.270966 0.327094 0.012626 -0.000198 4 C -0.038256 0.008471 0.327094 4.591453 -0.063391 0.006658 5 C 0.008913 -0.002113 0.012626 -0.063391 5.069255 0.478642 6 C -0.000298 0.000018 -0.000198 0.006658 0.478642 4.907332 7 C 0.006658 -0.000198 0.000018 -0.000298 -0.021912 0.518440 8 C -0.063391 0.012626 -0.002113 0.008913 -0.055317 -0.021912 9 C -0.001120 -0.023577 -0.078285 0.257916 0.477005 -0.020173 10 C 0.257916 -0.078285 -0.023577 -0.001120 -0.055622 -0.034375 11 H -0.029031 0.338399 -0.033709 0.003091 0.000017 0.000000 12 H 0.003091 -0.033709 0.338399 -0.029031 -0.000164 0.000001 13 O -0.000087 0.005901 -0.075117 0.542431 0.000234 0.000858 14 H -0.000098 -0.000032 0.000665 -0.008530 0.357084 -0.040531 15 H 0.000010 0.000000 0.000002 -0.000137 -0.037626 0.363437 16 H -0.000137 0.000002 0.000000 0.000010 0.003834 -0.039076 17 H -0.008530 0.000665 -0.000032 -0.000098 0.000386 0.004084 18 O 0.542432 -0.075117 0.005901 -0.000087 -0.000062 -0.000011 7 8 9 10 11 12 1 C 0.006658 -0.063391 -0.001120 0.257916 -0.029031 0.003091 2 C -0.000198 0.012626 -0.023577 -0.078285 0.338399 -0.033709 3 C 0.000018 -0.002113 -0.078285 -0.023577 -0.033709 0.338399 4 C -0.000298 0.008913 0.257916 -0.001120 0.003091 -0.029031 5 C -0.021912 -0.055317 0.477005 -0.055622 0.000017 -0.000164 6 C 0.518440 -0.021912 -0.020173 -0.034375 0.000000 0.000001 7 C 4.907332 0.478642 -0.034375 -0.020173 0.000001 0.000000 8 C 0.478642 5.069255 -0.055622 0.477004 -0.000164 0.000017 9 C -0.034375 -0.055622 5.126475 0.425724 -0.000232 0.006325 10 C -0.020173 0.477004 0.425724 5.126478 0.006325 -0.000232 11 H 0.000001 -0.000164 -0.000232 0.006325 0.561735 -0.006805 12 H 0.000000 0.000017 0.006325 -0.000232 -0.006805 0.561735 13 O -0.000011 -0.000062 -0.090701 0.004630 -0.000069 0.003028 14 H 0.004084 0.000386 -0.041890 0.004757 0.000000 -0.000009 15 H -0.039076 0.003834 0.002926 0.000941 0.000000 0.000000 16 H 0.363437 -0.037626 0.000941 0.002926 0.000000 0.000000 17 H -0.040531 0.357084 0.004757 -0.041890 -0.000009 0.000000 18 O 0.000858 0.000234 0.004630 -0.090701 0.003028 -0.000069 13 14 15 16 17 18 1 C -0.000087 -0.000098 0.000010 -0.000137 -0.008530 0.542432 2 C 0.005901 -0.000032 0.000000 0.000002 0.000665 -0.075117 3 C -0.075117 0.000665 0.000002 0.000000 -0.000032 0.005901 4 C 0.542431 -0.008530 -0.000137 0.000010 -0.000098 -0.000087 5 C 0.000234 0.357084 -0.037626 0.003834 0.000386 -0.000062 6 C 0.000858 -0.040531 0.363437 -0.039076 0.004084 -0.000011 7 C -0.000011 0.004084 -0.039076 0.363437 -0.040531 0.000858 8 C -0.000062 0.000386 0.003834 -0.037626 0.357084 0.000234 9 C -0.090701 -0.041890 0.002926 0.000941 0.004757 0.004630 10 C 0.004630 0.004757 0.000941 0.002926 -0.041890 -0.090701 11 H -0.000069 0.000000 0.000000 0.000000 -0.000009 0.003028 12 H 0.003028 -0.000009 0.000000 0.000000 0.000000 -0.000069 13 O 8.063050 0.014640 0.000002 0.000000 0.000000 0.000000 14 H 0.014640 0.542059 -0.004125 -0.000148 0.000017 0.000000 15 H 0.000002 -0.004125 0.555921 -0.004679 -0.000148 0.000000 16 H 0.000000 -0.000148 -0.004679 0.555921 -0.004125 0.000002 17 H 0.000000 0.000017 -0.000148 -0.004125 0.542059 0.014640 18 O 0.000000 0.000000 0.000000 0.000002 0.014640 8.063049 Mulliken atomic charges: 1 1 C 0.394910 2 C -0.158585 3 C -0.158583 4 C 0.394909 5 C -0.171789 6 C -0.122896 7 C -0.122896 8 C -0.171788 9 C 0.039277 10 C 0.039275 11 H 0.157421 12 H 0.157421 13 O -0.468728 14 H 0.171670 15 H 0.158720 16 H 0.158720 17 H 0.171670 18 O -0.468728 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.394910 2 C -0.001164 3 C -0.001162 4 C 0.394909 5 C -0.000119 6 C 0.035824 7 C 0.035823 8 C -0.000118 9 C 0.039277 10 C 0.039275 11 H 0.000000 12 H 0.000000 13 O -0.468728 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.468728 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.887926 2 C -0.109217 3 C -0.109217 4 C 0.887925 5 C -0.046200 6 C 0.020370 7 C 0.020371 8 C -0.046201 9 C -0.203551 10 C -0.203551 11 H 0.027602 12 H 0.027603 13 O -0.684735 14 H 0.071484 15 H 0.036321 16 H 0.036321 17 H 0.071484 18 O -0.684735 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.887926 2 C -0.081615 3 C -0.081614 4 C 0.887925 5 C 0.025284 6 C 0.056691 7 C 0.056692 8 C 0.025284 9 C -0.203551 10 C -0.203551 11 H 0.000000 12 H 0.000000 13 O -0.684735 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.684735 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.2785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0260 Y= 0.0000 Z= 0.0003 Tot= 2.0260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2933 YY= -79.8139 ZZ= -67.9760 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.7344 YY= -12.7862 ZZ= -0.9483 XY= 0.0000 XZ= 0.0012 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1062 YYY= -0.0001 ZZZ= -0.0018 XYY= 26.6254 XXY= 0.0001 XXZ= 0.0006 XZZ= -5.7770 YZZ= 0.0000 YYZ= 0.0034 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.4893 YYYY= -1093.2007 ZZZZ= -65.4963 XXXY= 0.0000 XXXZ= -0.0355 YYYX= -0.0003 YYYZ= 0.0044 ZZZX= -0.0629 ZZZY= 0.0018 XXYY= -361.2972 XXZZ= -243.3700 YYZZ= -166.8500 XXYZ= 0.0010 YYXZ= -0.0194 ZZXY= 0.0001 N-N= 6.216410537600D+02 E-N=-2.488613365146D+03 KE= 5.301732006368D+02 Exact polarizability: 136.568 0.000 135.109 0.010 -0.001 36.149 Approx polarizability: 208.391 0.000 291.747 0.014 -0.002 57.657 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002423143 -0.001228150 -0.000025007 2 6 0.000070479 -0.000534471 0.000008701 3 6 0.000072918 0.000534958 0.000003132 4 6 0.002423403 0.001227075 -0.000007901 5 6 0.000143933 -0.000010990 -0.000000468 6 6 -0.000006457 -0.000310103 -0.000000179 7 6 -0.000006231 0.000310003 -0.000000502 8 6 0.000144421 0.000011232 0.000000678 9 6 -0.001337546 -0.000556693 0.000003710 10 6 -0.001338035 0.000557830 0.000007394 11 1 -0.000352725 0.000192990 -0.000000390 12 1 -0.000353871 -0.000192900 -0.000001138 13 8 -0.001185725 -0.000886560 0.000003062 14 1 0.000156932 -0.000316083 -0.000000179 15 1 0.000087172 0.000135842 0.000000121 16 1 0.000087434 -0.000136050 -0.000000077 17 1 0.000156657 0.000315744 -0.000000084 18 8 -0.001185901 0.000886326 0.000009126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423403 RMS 0.000677484 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.116185468 A.U. after 11 cycles Convg = 0.3332D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15710 -19.15356 -10.29359 -10.28985 -10.22651 Alpha occ. eigenvalues -- -10.22569 -10.21989 -10.21891 -10.21672 -10.21535 Alpha occ. eigenvalues -- -10.21414 -10.21149 -1.05404 -1.04917 -0.88395 Alpha occ. eigenvalues -- -0.83410 -0.77356 -0.77199 -0.69421 -0.64673 Alpha occ. eigenvalues -- -0.63724 -0.58516 -0.53241 -0.53178 -0.49693 Alpha occ. eigenvalues -- -0.48229 -0.45137 -0.44653 -0.44454 -0.44196 Alpha occ. eigenvalues -- -0.42319 -0.42134 -0.40446 -0.37734 -0.37371 Alpha occ. eigenvalues -- -0.36560 -0.29933 -0.27501 -0.27363 -0.27217 Alpha occ. eigenvalues -- -0.26312 Alpha virt. eigenvalues -- -0.11641 -0.04378 -0.02482 0.04019 0.08102 Alpha virt. eigenvalues -- 0.08951 0.10482 0.13923 0.16129 0.16405 Alpha virt. eigenvalues -- 0.17539 0.18860 0.19550 0.23946 0.25833 Alpha virt. eigenvalues -- 0.25905 0.27841 0.31203 0.33765 0.34325 Alpha virt. eigenvalues -- 0.34504 0.43660 0.43911 0.47990 0.48621 Alpha virt. eigenvalues -- 0.50176 0.50712 0.51731 0.53953 0.55186 Alpha virt. eigenvalues -- 0.56074 0.56378 0.57930 0.58945 0.59245 Alpha virt. eigenvalues -- 0.60052 0.60610 0.63455 0.64826 0.65106 Alpha virt. eigenvalues -- 0.65763 0.67865 0.69442 0.73414 0.76090 Alpha virt. eigenvalues -- 0.77625 0.80643 0.81657 0.82347 0.83248 Alpha virt. eigenvalues -- 0.83527 0.85913 0.86970 0.87109 0.89339 Alpha virt. eigenvalues -- 0.92233 0.96386 0.97317 0.98924 0.99346 Alpha virt. eigenvalues -- 1.01970 1.02760 1.04788 1.08258 1.08674 Alpha virt. eigenvalues -- 1.13153 1.17666 1.18123 1.19802 1.22024 Alpha virt. eigenvalues -- 1.23248 1.24928 1.31031 1.35509 1.36087 Alpha virt. eigenvalues -- 1.37790 1.41963 1.42173 1.44048 1.44396 Alpha virt. eigenvalues -- 1.45003 1.45977 1.46300 1.47548 1.56584 Alpha virt. eigenvalues -- 1.64882 1.66787 1.72488 1.74863 1.77541 Alpha virt. eigenvalues -- 1.78882 1.79706 1.83130 1.83761 1.85771 Alpha virt. eigenvalues -- 1.85858 1.88982 1.89896 1.90792 1.92769 Alpha virt. eigenvalues -- 1.95034 2.00305 2.02610 2.02818 2.04084 Alpha virt. eigenvalues -- 2.07691 2.09601 2.10424 2.12257 2.18761 Alpha virt. eigenvalues -- 2.23202 2.24633 2.25744 2.27688 2.29482 Alpha virt. eigenvalues -- 2.30611 2.30843 2.41502 2.44259 2.51748 Alpha virt. eigenvalues -- 2.56739 2.57898 2.59656 2.61733 2.64251 Alpha virt. eigenvalues -- 2.65068 2.68083 2.68915 2.76053 2.78354 Alpha virt. eigenvalues -- 2.78599 2.85712 2.94485 2.95002 3.01393 Alpha virt. eigenvalues -- 3.04307 3.13881 3.31222 3.43937 3.93843 Alpha virt. eigenvalues -- 3.94262 4.06855 4.10716 4.11281 4.14125 Alpha virt. eigenvalues -- 4.30353 4.30696 4.39420 4.51162 4.60041 Alpha virt. eigenvalues -- 4.84190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.589522 0.330987 0.008878 -0.038103 0.008955 -0.000277 2 C 0.330987 5.266553 0.406129 0.008421 -0.002170 0.000017 3 C 0.008878 0.406129 5.266127 0.327302 0.012722 -0.000194 4 C -0.038103 0.008421 0.327302 4.593015 -0.062887 0.006666 5 C 0.008955 -0.002170 0.012722 -0.062887 5.067084 0.478722 6 C -0.000277 0.000017 -0.000194 0.006666 0.478722 4.908973 7 C 0.006621 -0.000193 0.000015 -0.000244 -0.022216 0.519011 8 C -0.063876 0.012797 -0.002238 0.009031 -0.055873 -0.021473 9 C -0.001239 -0.023491 -0.080169 0.253542 0.476578 -0.020756 10 C 0.258538 -0.076080 -0.023777 -0.001255 -0.055212 -0.034406 11 H -0.030380 0.340455 -0.032177 0.003030 0.000016 0.000000 12 H 0.003019 -0.032588 0.341869 -0.027829 -0.000155 0.000001 13 O -0.000084 0.005904 -0.074468 0.542333 0.000727 0.000860 14 H -0.000097 -0.000034 0.000670 -0.008145 0.357096 -0.040054 15 H 0.000011 0.000000 0.000002 -0.000139 -0.036743 0.362728 16 H -0.000142 0.000002 0.000000 0.000010 0.003954 -0.040494 17 H -0.008932 0.000674 -0.000034 -0.000097 0.000357 0.004177 18 O 0.541685 -0.075486 0.005953 -0.000094 -0.000065 -0.000010 7 8 9 10 11 12 1 C 0.006621 -0.063876 -0.001239 0.258538 -0.030380 0.003019 2 C -0.000193 0.012797 -0.023491 -0.076080 0.340455 -0.032588 3 C 0.000015 -0.002238 -0.080169 -0.023777 -0.032177 0.341869 4 C -0.000244 0.009031 0.253542 -0.001255 0.003030 -0.027829 5 C -0.022216 -0.055873 0.476578 -0.055212 0.000016 -0.000155 6 C 0.519011 -0.021473 -0.020756 -0.034406 0.000000 0.000001 7 C 4.913551 0.478751 -0.034125 -0.020564 0.000001 0.000000 8 C 0.478751 5.077777 -0.056398 0.474664 -0.000163 0.000016 9 C -0.034125 -0.056398 5.129954 0.427330 -0.000214 0.006065 10 C -0.020564 0.474664 0.427330 5.123575 0.006207 -0.000189 11 H 0.000001 -0.000163 -0.000214 0.006207 0.555201 -0.006436 12 H 0.000000 0.000016 0.006065 -0.000189 -0.006436 0.540315 13 O -0.000011 -0.000063 -0.090277 0.004531 -0.000067 0.002612 14 H 0.003991 0.000417 -0.040435 0.004658 0.000000 -0.000008 15 H -0.040845 0.003849 0.002873 0.000962 0.000000 0.000000 16 H 0.361607 -0.039675 0.000945 0.003034 0.000000 0.000000 17 H -0.042826 0.354818 0.005003 -0.041804 -0.000009 0.000000 18 O 0.000867 0.000312 0.004650 -0.090810 0.002767 -0.000065 13 14 15 16 17 18 1 C -0.000084 -0.000097 0.000011 -0.000142 -0.008932 0.541685 2 C 0.005904 -0.000034 0.000000 0.000002 0.000674 -0.075486 3 C -0.074468 0.000670 0.000002 0.000000 -0.000034 0.005953 4 C 0.542333 -0.008145 -0.000139 0.000010 -0.000097 -0.000094 5 C 0.000727 0.357096 -0.036743 0.003954 0.000357 -0.000065 6 C 0.000860 -0.040054 0.362728 -0.040494 0.004177 -0.000010 7 C -0.000011 0.003991 -0.040845 0.361607 -0.042826 0.000867 8 C -0.000063 0.000417 0.003849 -0.039675 0.354818 0.000312 9 C -0.090277 -0.040435 0.002873 0.000945 0.005003 0.004650 10 C 0.004531 0.004658 0.000962 0.003034 -0.041804 -0.090810 11 H -0.000067 0.000000 0.000000 0.000000 -0.000009 0.002767 12 H 0.002612 -0.000008 0.000000 0.000000 0.000000 -0.000065 13 O 8.048212 0.014681 0.000002 0.000000 0.000000 0.000000 14 H 0.014681 0.531809 -0.004046 -0.000150 0.000017 0.000000 15 H 0.000002 -0.004046 0.562897 -0.004878 -0.000152 0.000000 16 H 0.000000 -0.000150 -0.004878 0.577941 -0.004333 0.000002 17 H 0.000000 0.000017 -0.000152 -0.004333 0.557766 0.015512 18 O 0.000000 0.000000 0.000000 0.000002 0.015512 8.072340 Mulliken atomic charges: 1 1 C 0.394914 2 C -0.161899 3 C -0.156610 4 C 0.395443 5 C -0.170891 6 C -0.123493 7 C -0.123392 8 C -0.172674 9 C 0.040164 10 C 0.040596 11 H 0.161770 12 H 0.173375 13 O -0.454893 14 H 0.179630 15 H 0.153478 16 H 0.142177 17 H 0.159863 18 O -0.477559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.394914 2 C -0.000129 3 C 0.016765 4 C 0.395443 5 C 0.008739 6 C 0.029986 7 C 0.018785 8 C -0.012810 9 C 0.040164 10 C 0.040596 11 H 0.000000 12 H 0.000000 13 O -0.454893 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.477559 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.901897 2 C -0.126387 3 C -0.100517 4 C 0.864987 5 C -0.049147 6 C 0.022154 7 C 0.012068 8 C -0.043807 9 C -0.184955 10 C -0.204666 11 H 0.031640 12 H 0.041628 13 O -0.657748 14 H 0.077413 15 H 0.031584 16 H 0.021943 17 H 0.063851 18 O -0.701940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.901897 2 C -0.094747 3 C -0.058888 4 C 0.864987 5 C 0.028266 6 C 0.053738 7 C 0.034012 8 C 0.020044 9 C -0.184955 10 C -0.204666 11 H 0.000000 12 H 0.000000 13 O -0.657748 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.701940 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.5374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3715 Y= -0.6491 Z= 0.0003 Tot= 1.5174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7315 YY= -79.7174 ZZ= -67.9826 XY= 0.0663 XZ= 0.0012 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4124 YY= -12.5736 ZZ= -0.8388 XY= 0.0663 XZ= 0.0012 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4899 YYY= -4.6588 ZZZ= -0.0019 XYY= 25.0427 XXY= -2.4254 XXZ= 0.0000 XZZ= -6.1593 YZZ= -0.3411 YYZ= 0.0033 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.1514 YYYY= -1092.0811 ZZZZ= -65.5120 XXXY= -0.7793 XXXZ= -0.0359 YYYX= 1.1969 YYYZ= 0.0046 ZZZX= -0.0629 ZZZY= 0.0018 XXYY= -361.6961 XXZZ= -243.7313 YYZZ= -166.8194 XXYZ= 0.0010 YYXZ= -0.0195 ZZXY= 0.0049 N-N= 6.216410537600D+02 E-N=-2.488576121438D+03 KE= 5.301711906810D+02 Exact polarizability: 135.940 0.040 135.134 0.009 -0.001 36.149 Approx polarizability: 206.723 0.045 291.968 0.014 -0.002 57.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100428 -0.002864274 -0.000025248 2 6 0.000956973 0.000219129 0.000008811 3 6 -0.000136444 0.000034745 0.000003111 4 6 0.000096362 -0.001283427 -0.000008047 5 6 0.000215284 -0.000053555 -0.000000498 6 6 -0.000076606 -0.000185947 -0.000000199 7 6 -0.000646429 0.000331579 -0.000000555 8 6 0.000748623 -0.000375507 0.000000710 9 6 0.000008695 0.000193538 0.000003816 10 6 -0.000890904 0.000216673 0.000007409 11 1 -0.000332006 0.000017300 -0.000000351 12 1 -0.000209804 -0.000134514 -0.000001096 13 8 0.000061825 0.001588668 0.000003136 14 1 0.000024731 -0.000360264 -0.000000160 15 1 0.000070834 -0.000061545 0.000000139 16 1 0.000322821 -0.000058624 -0.000000043 17 1 -0.000101703 0.000377883 -0.000000091 18 8 -0.000011825 0.002398141 0.000009156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864274 RMS 0.000636889 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.116185465 A.U. after 11 cycles Convg = 0.3332D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15710 -19.15356 -10.29359 -10.28985 -10.22651 Alpha occ. eigenvalues -- -10.22569 -10.21989 -10.21891 -10.21672 -10.21535 Alpha occ. eigenvalues -- -10.21414 -10.21149 -1.05404 -1.04917 -0.88395 Alpha occ. eigenvalues -- -0.83410 -0.77356 -0.77199 -0.69421 -0.64673 Alpha occ. eigenvalues -- -0.63724 -0.58516 -0.53241 -0.53178 -0.49693 Alpha occ. eigenvalues -- -0.48229 -0.45137 -0.44653 -0.44454 -0.44196 Alpha occ. eigenvalues -- -0.42319 -0.42134 -0.40446 -0.37734 -0.37371 Alpha occ. eigenvalues -- -0.36560 -0.29933 -0.27501 -0.27363 -0.27217 Alpha occ. eigenvalues -- -0.26312 Alpha virt. eigenvalues -- -0.11641 -0.04378 -0.02482 0.04019 0.08102 Alpha virt. eigenvalues -- 0.08951 0.10482 0.13923 0.16129 0.16405 Alpha virt. eigenvalues -- 0.17539 0.18860 0.19550 0.23946 0.25833 Alpha virt. eigenvalues -- 0.25905 0.27841 0.31203 0.33765 0.34325 Alpha virt. eigenvalues -- 0.34504 0.43660 0.43911 0.47990 0.48621 Alpha virt. eigenvalues -- 0.50176 0.50712 0.51731 0.53953 0.55186 Alpha virt. eigenvalues -- 0.56074 0.56378 0.57930 0.58945 0.59245 Alpha virt. eigenvalues -- 0.60052 0.60610 0.63455 0.64826 0.65106 Alpha virt. eigenvalues -- 0.65763 0.67865 0.69442 0.73414 0.76090 Alpha virt. eigenvalues -- 0.77625 0.80643 0.81657 0.82347 0.83248 Alpha virt. eigenvalues -- 0.83527 0.85913 0.86970 0.87109 0.89339 Alpha virt. eigenvalues -- 0.92233 0.96386 0.97317 0.98924 0.99346 Alpha virt. eigenvalues -- 1.01970 1.02760 1.04788 1.08258 1.08674 Alpha virt. eigenvalues -- 1.13153 1.17666 1.18123 1.19802 1.22024 Alpha virt. eigenvalues -- 1.23248 1.24928 1.31031 1.35509 1.36087 Alpha virt. eigenvalues -- 1.37790 1.41963 1.42173 1.44048 1.44396 Alpha virt. eigenvalues -- 1.45003 1.45977 1.46300 1.47548 1.56584 Alpha virt. eigenvalues -- 1.64882 1.66787 1.72488 1.74863 1.77541 Alpha virt. eigenvalues -- 1.78882 1.79706 1.83130 1.83761 1.85771 Alpha virt. eigenvalues -- 1.85858 1.88982 1.89896 1.90793 1.92769 Alpha virt. eigenvalues -- 1.95034 2.00305 2.02610 2.02818 2.04084 Alpha virt. eigenvalues -- 2.07691 2.09601 2.10424 2.12257 2.18761 Alpha virt. eigenvalues -- 2.23202 2.24633 2.25744 2.27688 2.29482 Alpha virt. eigenvalues -- 2.30611 2.30843 2.41502 2.44259 2.51748 Alpha virt. eigenvalues -- 2.56739 2.57898 2.59656 2.61733 2.64251 Alpha virt. eigenvalues -- 2.65068 2.68083 2.68915 2.76053 2.78354 Alpha virt. eigenvalues -- 2.78599 2.85712 2.94486 2.95002 3.01393 Alpha virt. eigenvalues -- 3.04307 3.13881 3.31222 3.43937 3.93843 Alpha virt. eigenvalues -- 3.94262 4.06855 4.10716 4.11281 4.14125 Alpha virt. eigenvalues -- 4.30353 4.30696 4.39420 4.51161 4.60041 Alpha virt. eigenvalues -- 4.84190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.593015 0.327301 0.008421 -0.038103 0.009031 -0.000244 2 C 0.327301 5.266130 0.406129 0.008878 -0.002238 0.000015 3 C 0.008421 0.406129 5.266550 0.330988 0.012797 -0.000193 4 C -0.038103 0.008878 0.330988 4.589523 -0.063876 0.006621 5 C 0.009031 -0.002238 0.012797 -0.063876 5.077777 0.478751 6 C -0.000244 0.000015 -0.000193 0.006621 0.478751 4.913552 7 C 0.006666 -0.000194 0.000017 -0.000277 -0.021473 0.519011 8 C -0.062887 0.012722 -0.002170 0.008955 -0.055873 -0.022216 9 C -0.001255 -0.023778 -0.076080 0.258539 0.474665 -0.020564 10 C 0.253542 -0.080169 -0.023490 -0.001239 -0.056398 -0.034125 11 H -0.027829 0.341869 -0.032588 0.003019 0.000016 0.000000 12 H 0.003030 -0.032177 0.340455 -0.030380 -0.000163 0.000001 13 O -0.000094 0.005953 -0.075486 0.541684 0.000312 0.000867 14 H -0.000097 -0.000034 0.000674 -0.008932 0.354818 -0.042826 15 H 0.000010 0.000000 0.000002 -0.000142 -0.039675 0.361607 16 H -0.000139 0.000002 0.000000 0.000011 0.003849 -0.040845 17 H -0.008145 0.000670 -0.000034 -0.000097 0.000417 0.003991 18 O 0.542333 -0.074468 0.005904 -0.000084 -0.000063 -0.000011 7 8 9 10 11 12 1 C 0.006666 -0.062887 -0.001255 0.253542 -0.027829 0.003030 2 C -0.000194 0.012722 -0.023778 -0.080169 0.341869 -0.032177 3 C 0.000017 -0.002170 -0.076080 -0.023490 -0.032588 0.340455 4 C -0.000277 0.008955 0.258539 -0.001239 0.003019 -0.030380 5 C -0.021473 -0.055873 0.474665 -0.056398 0.000016 -0.000163 6 C 0.519011 -0.022216 -0.020564 -0.034125 0.000000 0.000001 7 C 4.908973 0.478722 -0.034406 -0.020756 0.000001 0.000000 8 C 0.478722 5.067084 -0.055212 0.476578 -0.000155 0.000016 9 C -0.034406 -0.055212 5.123571 0.427330 -0.000189 0.006207 10 C -0.020756 0.476578 0.427330 5.129957 0.006065 -0.000214 11 H 0.000001 -0.000155 -0.000189 0.006065 0.540316 -0.006436 12 H 0.000000 0.000016 0.006207 -0.000214 -0.006436 0.555200 13 O -0.000010 -0.000065 -0.090810 0.004650 -0.000065 0.002767 14 H 0.004177 0.000357 -0.041804 0.005003 0.000000 -0.000009 15 H -0.040494 0.003954 0.003034 0.000945 0.000000 0.000000 16 H 0.362728 -0.036743 0.000962 0.002873 0.000000 0.000000 17 H -0.040054 0.357096 0.004658 -0.040435 -0.000008 0.000000 18 O 0.000860 0.000727 0.004531 -0.090277 0.002612 -0.000067 13 14 15 16 17 18 1 C -0.000094 -0.000097 0.000010 -0.000139 -0.008145 0.542333 2 C 0.005953 -0.000034 0.000000 0.000002 0.000670 -0.074468 3 C -0.075486 0.000674 0.000002 0.000000 -0.000034 0.005904 4 C 0.541684 -0.008932 -0.000142 0.000011 -0.000097 -0.000084 5 C 0.000312 0.354818 -0.039675 0.003849 0.000417 -0.000063 6 C 0.000867 -0.042826 0.361607 -0.040845 0.003991 -0.000011 7 C -0.000010 0.004177 -0.040494 0.362728 -0.040054 0.000860 8 C -0.000065 0.000357 0.003954 -0.036743 0.357096 0.000727 9 C -0.090810 -0.041804 0.003034 0.000962 0.004658 0.004531 10 C 0.004650 0.005003 0.000945 0.002873 -0.040435 -0.090277 11 H -0.000065 0.000000 0.000000 0.000000 -0.000008 0.002612 12 H 0.002767 -0.000009 0.000000 0.000000 0.000000 -0.000067 13 O 8.072341 0.015512 0.000002 0.000000 0.000000 0.000000 14 H 0.015512 0.557766 -0.004333 -0.000152 0.000017 0.000000 15 H 0.000002 -0.004333 0.577941 -0.004878 -0.000150 0.000000 16 H 0.000000 -0.000152 -0.004878 0.562897 -0.004046 0.000002 17 H 0.000000 0.000017 -0.000150 -0.004046 0.531808 0.014681 18 O 0.000000 0.000000 0.000000 0.000002 0.014681 8.048211 Mulliken atomic charges: 1 1 C 0.395444 2 C -0.156612 3 C -0.161897 4 C 0.394912 5 C -0.172674 6 C -0.123392 7 C -0.123493 8 C -0.170890 9 C 0.040599 10 C 0.040161 11 H 0.173374 12 H 0.161771 13 O -0.477559 14 H 0.159863 15 H 0.142177 16 H 0.153478 17 H 0.179630 18 O -0.454893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395444 2 C 0.016763 3 C -0.000126 4 C 0.394912 5 C -0.012811 6 C 0.018785 7 C 0.029985 8 C 0.008740 9 C 0.040599 10 C 0.040161 11 H 0.000000 12 H 0.000000 13 O -0.477559 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.454893 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.864989 2 C -0.100517 3 C -0.126386 4 C 0.901895 5 C -0.043806 6 C 0.012068 7 C 0.022154 8 C -0.049148 9 C -0.204666 10 C -0.184955 11 H 0.041627 12 H 0.031641 13 O -0.701940 14 H 0.063851 15 H 0.021943 16 H 0.031584 17 H 0.077413 18 O -0.657748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.864989 2 C -0.058890 3 C -0.094745 4 C 0.901895 5 C 0.020045 6 C 0.034011 7 C 0.053738 8 C 0.028265 9 C -0.204666 10 C -0.184955 11 H 0.000000 12 H 0.000000 13 O -0.701940 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.657748 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.5374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3715 Y= 0.6491 Z= 0.0003 Tot= 1.5174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7315 YY= -79.7174 ZZ= -67.9826 XY= -0.0664 XZ= 0.0012 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4124 YY= -12.5736 ZZ= -0.8388 XY= -0.0664 XZ= 0.0012 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4899 YYY= 4.6585 ZZZ= -0.0019 XYY= 25.0427 XXY= 2.4256 XXZ= 0.0000 XZZ= -6.1593 YZZ= 0.3412 YYZ= 0.0033 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.1514 YYYY= -1092.0810 ZZZZ= -65.5120 XXXY= 0.7792 XXXZ= -0.0359 YYYX= -1.1974 YYYZ= 0.0042 ZZZX= -0.0629 ZZZY= 0.0018 XXYY= -361.6961 XXZZ= -243.7313 YYZZ= -166.8194 XXYZ= 0.0011 YYXZ= -0.0194 ZZXY= -0.0047 N-N= 6.216410537600D+02 E-N=-2.488576121328D+03 KE= 5.301711906810D+02 Exact polarizability: 135.940 -0.040 135.134 0.009 -0.001 36.149 Approx polarizability: 206.723 -0.045 291.968 0.014 -0.002 57.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096102 0.001282358 -0.000025135 2 6 -0.000138885 -0.000034253 0.000008653 3 6 0.000959406 -0.000218639 0.000003193 4 6 -0.000100165 0.002863188 -0.000008126 5 6 0.000748133 0.000375748 -0.000000434 6 6 -0.000646655 -0.000331680 -0.000000244 7 6 -0.000076382 0.000185850 -0.000000516 8 6 0.000215778 0.000053795 0.000000642 9 6 -0.000890406 -0.000215535 0.000003690 10 6 0.000008204 -0.000192414 0.000007497 11 1 -0.000208650 0.000134601 -0.000000342 12 1 -0.000333155 -0.000017208 -0.000001096 13 8 -0.000011649 -0.002398367 0.000003115 14 1 -0.000101429 -0.000378222 -0.000000175 15 1 0.000322559 0.000058417 0.000000155 16 1 0.000071097 0.000061338 -0.000000055 17 1 0.000024454 0.000359927 -0.000000083 18 8 0.000061641 -0.001588903 0.000009261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863188 RMS 0.000636831 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.116008520 A.U. after 8 cycles Convg = 0.7371D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 9.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 102.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15532 -19.15532 -10.29173 -10.29172 -10.22650 Alpha occ. eigenvalues -- -10.22569 -10.21964 -10.21914 -10.21629 -10.21576 Alpha occ. eigenvalues -- -10.21281 -10.21281 -1.05257 -1.05062 -0.88394 Alpha occ. eigenvalues -- -0.83409 -0.77356 -0.77198 -0.69421 -0.64672 Alpha occ. eigenvalues -- -0.63723 -0.58514 -0.53234 -0.53181 -0.49687 Alpha occ. eigenvalues -- -0.48227 -0.45132 -0.44641 -0.44457 -0.44186 Alpha occ. eigenvalues -- -0.42237 -0.42233 -0.40451 -0.37735 -0.37372 Alpha occ. eigenvalues -- -0.36564 -0.29932 -0.27500 -0.27315 -0.27219 Alpha occ. eigenvalues -- -0.26360 Alpha virt. eigenvalues -- -0.11640 -0.04378 -0.02482 0.04020 0.08100 Alpha virt. eigenvalues -- 0.08979 0.10495 0.13916 0.16295 0.16330 Alpha virt. eigenvalues -- 0.17435 0.18859 0.19547 0.23959 0.25840 Alpha virt. eigenvalues -- 0.25893 0.27836 0.31202 0.33766 0.34321 Alpha virt. eigenvalues -- 0.34502 0.43660 0.43910 0.47974 0.48637 Alpha virt. eigenvalues -- 0.50180 0.50711 0.51729 0.53959 0.55184 Alpha virt. eigenvalues -- 0.56076 0.56378 0.57923 0.59048 0.59145 Alpha virt. eigenvalues -- 0.60061 0.60609 0.63449 0.64826 0.65109 Alpha virt. eigenvalues -- 0.65767 0.67866 0.69437 0.73408 0.76170 Alpha virt. eigenvalues -- 0.77557 0.80682 0.81670 0.82304 0.83250 Alpha virt. eigenvalues -- 0.83528 0.85904 0.87033 0.87044 0.89331 Alpha virt. eigenvalues -- 0.92243 0.96379 0.97324 0.98916 0.99387 Alpha virt. eigenvalues -- 1.01969 1.02722 1.04794 1.08255 1.08673 Alpha virt. eigenvalues -- 1.13161 1.17712 1.18069 1.19803 1.22022 Alpha virt. eigenvalues -- 1.23249 1.24929 1.31033 1.35512 1.36083 Alpha virt. eigenvalues -- 1.37792 1.41970 1.42162 1.44049 1.44397 Alpha virt. eigenvalues -- 1.45003 1.45977 1.46301 1.47547 1.56584 Alpha virt. eigenvalues -- 1.64883 1.66787 1.72505 1.74851 1.77542 Alpha virt. eigenvalues -- 1.78886 1.79706 1.83133 1.83768 1.85765 Alpha virt. eigenvalues -- 1.85859 1.88987 1.89895 1.90784 1.92769 Alpha virt. eigenvalues -- 1.95035 2.00305 2.02646 2.02782 2.04084 Alpha virt. eigenvalues -- 2.07693 2.09600 2.10423 2.12258 2.18761 Alpha virt. eigenvalues -- 2.23203 2.24635 2.25744 2.27689 2.29487 Alpha virt. eigenvalues -- 2.30611 2.30840 2.41505 2.44256 2.51750 Alpha virt. eigenvalues -- 2.56740 2.57907 2.59647 2.61733 2.64253 Alpha virt. eigenvalues -- 2.65067 2.68081 2.68915 2.76054 2.78354 Alpha virt. eigenvalues -- 2.78599 2.85713 2.94502 2.94992 3.01394 Alpha virt. eigenvalues -- 3.04299 3.13881 3.31222 3.43937 3.94027 Alpha virt. eigenvalues -- 3.94080 4.06858 4.10718 4.11280 4.14125 Alpha virt. eigenvalues -- 4.30355 4.30695 4.39421 4.51163 4.60040 Alpha virt. eigenvalues -- 4.84190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591280 0.329093 0.008673 -0.038108 0.008993 -0.000261 2 C 0.329093 5.266384 0.406118 0.008673 -0.002205 0.000016 3 C 0.008673 0.406118 5.266381 0.329095 0.012762 -0.000193 4 C -0.038108 0.008673 0.329095 4.591278 -0.063377 0.006643 5 C 0.008993 -0.002205 0.012762 -0.063377 5.072362 0.478728 6 C -0.000261 0.000016 -0.000193 0.006643 0.478728 4.911200 7 C 0.006643 -0.000193 0.000016 -0.000261 -0.021842 0.519066 8 C -0.063377 0.012762 -0.002205 0.008993 -0.055873 -0.021842 9 C -0.001230 -0.023653 -0.078102 0.255989 0.475650 -0.020671 10 C 0.255988 -0.078102 -0.023653 -0.001230 -0.055821 -0.034259 11 H -0.029087 0.341194 -0.032391 0.003025 0.000016 0.000000 12 H 0.003025 -0.032391 0.341194 -0.029087 -0.000159 0.000001 13 O -0.000089 0.005930 -0.074979 0.542018 0.000521 0.000864 14 H -0.000097 -0.000034 0.000672 -0.008526 0.356052 -0.041418 15 H 0.000011 0.000000 0.000002 -0.000141 -0.038194 0.362197 16 H -0.000141 0.000002 0.000000 0.000011 0.003901 -0.040677 17 H -0.008526 0.000672 -0.000034 -0.000097 0.000388 0.004083 18 O 0.542019 -0.074979 0.005930 -0.000089 -0.000064 -0.000010 7 8 9 10 11 12 1 C 0.006643 -0.063377 -0.001230 0.255988 -0.029087 0.003025 2 C -0.000193 0.012762 -0.023653 -0.078102 0.341194 -0.032391 3 C 0.000016 -0.002205 -0.078102 -0.023653 -0.032391 0.341194 4 C -0.000261 0.008993 0.255989 -0.001230 0.003025 -0.029087 5 C -0.021842 -0.055873 0.475650 -0.055821 0.000016 -0.000159 6 C 0.519066 -0.021842 -0.020671 -0.034259 0.000000 0.000001 7 C 4.911200 0.478728 -0.034259 -0.020671 0.000001 0.000000 8 C 0.478728 5.072362 -0.055821 0.475649 -0.000159 0.000016 9 C -0.034259 -0.055821 5.126827 0.427300 -0.000202 0.006136 10 C -0.020671 0.475649 0.427300 5.126830 0.006136 -0.000202 11 H 0.000001 -0.000159 -0.000202 0.006136 0.547690 -0.006435 12 H 0.000000 0.000016 0.006136 -0.000202 -0.006435 0.547689 13 O -0.000010 -0.000064 -0.090545 0.004592 -0.000066 0.002689 14 H 0.004083 0.000388 -0.041120 0.004827 0.000000 -0.000008 15 H -0.040677 0.003901 0.002953 0.000953 0.000000 0.000000 16 H 0.362197 -0.038194 0.000953 0.002953 0.000000 0.000000 17 H -0.041418 0.356052 0.004827 -0.041120 -0.000008 0.000000 18 O 0.000864 0.000521 0.004592 -0.090546 0.002689 -0.000066 13 14 15 16 17 18 1 C -0.000089 -0.000097 0.000011 -0.000141 -0.008526 0.542019 2 C 0.005930 -0.000034 0.000000 0.000002 0.000672 -0.074979 3 C -0.074979 0.000672 0.000002 0.000000 -0.000034 0.005930 4 C 0.542018 -0.008526 -0.000141 0.000011 -0.000097 -0.000089 5 C 0.000521 0.356052 -0.038194 0.003901 0.000388 -0.000064 6 C 0.000864 -0.041418 0.362197 -0.040677 0.004083 -0.000010 7 C -0.000010 0.004083 -0.040677 0.362197 -0.041418 0.000864 8 C -0.000064 0.000388 0.003901 -0.038194 0.356052 0.000521 9 C -0.090545 -0.041120 0.002953 0.000953 0.004827 0.004592 10 C 0.004592 0.004827 0.000953 0.002953 -0.041120 -0.090546 11 H -0.000066 0.000000 0.000000 0.000000 -0.000008 0.002689 12 H 0.002689 -0.000008 0.000000 0.000000 0.000000 -0.000066 13 O 8.060277 0.015093 0.000002 0.000000 0.000000 0.000000 14 H 0.015093 0.544592 -0.004187 -0.000151 0.000017 0.000000 15 H 0.000002 -0.004187 0.570364 -0.004877 -0.000151 0.000000 16 H 0.000000 -0.000151 -0.004877 0.570364 -0.004187 0.000002 17 H 0.000000 0.000017 -0.000151 -0.004187 0.544592 0.015093 18 O 0.000000 0.000000 0.000000 0.000002 0.015093 8.060276 Mulliken atomic charges: 1 1 C 0.395190 2 C -0.159288 3 C -0.159287 4 C 0.395191 5 C -0.171839 6 C -0.123467 7 C -0.123467 8 C -0.171838 9 C 0.040376 10 C 0.040374 11 H 0.167598 12 H 0.167599 13 O -0.466233 14 H 0.169817 15 H 0.147844 16 H 0.147844 17 H 0.169818 18 O -0.466232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395190 2 C 0.008310 3 C 0.008312 4 C 0.395191 5 C -0.002021 6 C 0.024377 7 C 0.024377 8 C -0.002021 9 C 0.040376 10 C 0.040374 11 H 0.000000 12 H 0.000000 13 O -0.466233 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.466232 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.883579 2 C -0.113484 3 C -0.113484 4 C 0.883578 5 C -0.046534 6 C 0.017109 7 C 0.017109 8 C -0.046535 9 C -0.194836 10 C -0.194837 11 H 0.036648 12 H 0.036650 13 O -0.679931 14 H 0.070674 15 H 0.026775 16 H 0.026774 17 H 0.070675 18 O -0.679931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.883579 2 C -0.076836 3 C -0.076834 4 C 0.883578 5 C 0.024141 6 C 0.043883 7 C 0.043884 8 C 0.024140 9 C -0.194836 10 C -0.194837 11 H 0.000000 12 H 0.000000 13 O -0.679931 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.679931 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3716 Y= 0.0000 Z= -0.1733 Tot= 1.3825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7309 YY= -79.7150 ZZ= -67.9826 XY= -0.0001 XZ= -0.0121 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4119 YY= -12.5722 ZZ= -0.8398 XY= -0.0001 XZ= -0.0121 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4897 YYY= -0.0001 ZZZ= -0.2064 XYY= 25.0456 XXY= 0.0001 XXZ= -0.6452 XZZ= -6.1595 YZZ= 0.0000 YYZ= -0.4304 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.1309 YYYY= -1092.0479 ZZZZ= -65.5121 XXXY= 0.0000 XXXZ= -0.3782 YYYX= -0.0003 YYYZ= 0.0044 ZZZX= -0.0836 ZZZY= 0.0018 XXYY= -361.6828 XXZZ= -243.7315 YYZZ= -166.8179 XXYZ= 0.0010 YYXZ= 0.0937 ZZXY= 0.0001 N-N= 6.216410537600D+02 E-N=-2.488576283095D+03 KE= 5.301711893887D+02 Exact polarizability: 135.924 0.000 135.132 0.010 -0.001 36.149 Approx polarizability: 206.688 0.000 291.964 0.017 -0.002 57.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002182 -0.000756009 -0.000548541 2 6 0.000396543 0.000066186 0.000191836 3 6 0.000398978 -0.000065704 0.000186255 4 6 0.000002439 0.000754929 -0.000531436 5 6 0.000475541 0.000162091 0.000149401 6 6 -0.000359466 -0.000251213 0.000174351 7 6 -0.000359240 0.000251113 0.000174037 8 6 0.000476034 -0.000161854 0.000150544 9 6 -0.000429925 -0.000002927 0.000015913 10 6 -0.000430418 0.000004053 0.000019612 11 1 -0.000267307 0.000070605 -0.000219441 12 1 -0.000268455 -0.000070516 -0.000220190 13 8 0.000027364 -0.000360864 0.000654333 14 1 -0.000039691 -0.000355238 -0.000212634 15 1 0.000193970 0.000002891 -0.000215854 16 1 0.000194233 -0.000003097 -0.000216049 17 1 -0.000039966 0.000354904 -0.000212554 18 8 0.000027184 0.000360650 0.000660417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756009 RMS 0.000315585 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.6410537600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 621.6410537600 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) = -535.116008941 A.U. after 8 cycles Convg = 0.7363D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 102.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15532 -19.15532 -10.29173 -10.29172 -10.22650 Alpha occ. eigenvalues -- -10.22569 -10.21964 -10.21914 -10.21629 -10.21576 Alpha occ. eigenvalues -- -10.21281 -10.21281 -1.05257 -1.05062 -0.88394 Alpha occ. eigenvalues -- -0.83409 -0.77356 -0.77198 -0.69421 -0.64672 Alpha occ. eigenvalues -- -0.63723 -0.58514 -0.53234 -0.53181 -0.49687 Alpha occ. eigenvalues -- -0.48227 -0.45132 -0.44641 -0.44457 -0.44186 Alpha occ. eigenvalues -- -0.42237 -0.42233 -0.40451 -0.37735 -0.37372 Alpha occ. eigenvalues -- -0.36564 -0.29932 -0.27500 -0.27315 -0.27219 Alpha occ. eigenvalues -- -0.26360 Alpha virt. eigenvalues -- -0.11640 -0.04378 -0.02482 0.04020 0.08100 Alpha virt. eigenvalues -- 0.08979 0.10495 0.13916 0.16295 0.16330 Alpha virt. eigenvalues -- 0.17435 0.18859 0.19547 0.23959 0.25840 Alpha virt. eigenvalues -- 0.25893 0.27836 0.31202 0.33766 0.34321 Alpha virt. eigenvalues -- 0.34502 0.43660 0.43910 0.47974 0.48637 Alpha virt. eigenvalues -- 0.50180 0.50711 0.51729 0.53959 0.55184 Alpha virt. eigenvalues -- 0.56076 0.56378 0.57923 0.59048 0.59146 Alpha virt. eigenvalues -- 0.60061 0.60609 0.63449 0.64826 0.65109 Alpha virt. eigenvalues -- 0.65767 0.67866 0.69437 0.73408 0.76170 Alpha virt. eigenvalues -- 0.77557 0.80683 0.81670 0.82304 0.83250 Alpha virt. eigenvalues -- 0.83528 0.85904 0.87033 0.87044 0.89331 Alpha virt. eigenvalues -- 0.92243 0.96379 0.97324 0.98916 0.99387 Alpha virt. eigenvalues -- 1.01969 1.02722 1.04794 1.08255 1.08673 Alpha virt. eigenvalues -- 1.13161 1.17712 1.18069 1.19803 1.22022 Alpha virt. eigenvalues -- 1.23249 1.24929 1.31033 1.35512 1.36083 Alpha virt. eigenvalues -- 1.37792 1.41970 1.42162 1.44049 1.44397 Alpha virt. eigenvalues -- 1.45003 1.45977 1.46301 1.47547 1.56584 Alpha virt. eigenvalues -- 1.64883 1.66787 1.72505 1.74851 1.77542 Alpha virt. eigenvalues -- 1.78886 1.79706 1.83133 1.83768 1.85764 Alpha virt. eigenvalues -- 1.85859 1.88987 1.89895 1.90784 1.92769 Alpha virt. eigenvalues -- 1.95035 2.00305 2.02646 2.02782 2.04084 Alpha virt. eigenvalues -- 2.07693 2.09600 2.10423 2.12258 2.18761 Alpha virt. eigenvalues -- 2.23203 2.24635 2.25744 2.27689 2.29487 Alpha virt. eigenvalues -- 2.30611 2.30840 2.41505 2.44256 2.51750 Alpha virt. eigenvalues -- 2.56740 2.57907 2.59647 2.61733 2.64253 Alpha virt. eigenvalues -- 2.65067 2.68081 2.68915 2.76054 2.78355 Alpha virt. eigenvalues -- 2.78599 2.85713 2.94502 2.94992 3.01394 Alpha virt. eigenvalues -- 3.04299 3.13881 3.31222 3.43937 3.94027 Alpha virt. eigenvalues -- 3.94080 4.06858 4.10717 4.11280 4.14125 Alpha virt. eigenvalues -- 4.30355 4.30695 4.39421 4.51163 4.60040 Alpha virt. eigenvalues -- 4.84190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.591272 0.329094 0.008672 -0.038107 0.008993 -0.000261 2 C 0.329094 5.266385 0.406119 0.008673 -0.002205 0.000016 3 C 0.008672 0.406119 5.266381 0.329095 0.012762 -0.000193 4 C -0.038107 0.008673 0.329095 4.591275 -0.063377 0.006643 5 C 0.008993 -0.002205 0.012762 -0.063377 5.072362 0.478728 6 C -0.000261 0.000016 -0.000193 0.006643 0.478728 4.911199 7 C 0.006643 -0.000193 0.000016 -0.000261 -0.021842 0.519066 8 C -0.063376 0.012762 -0.002205 0.008993 -0.055873 -0.021842 9 C -0.001230 -0.023653 -0.078102 0.255990 0.475650 -0.020671 10 C 0.255990 -0.078102 -0.023653 -0.001230 -0.055821 -0.034259 11 H -0.029087 0.341193 -0.032392 0.003025 0.000016 0.000000 12 H 0.003025 -0.032392 0.341194 -0.029087 -0.000159 0.000001 13 O -0.000089 0.005930 -0.074979 0.542018 0.000521 0.000864 14 H -0.000097 -0.000034 0.000672 -0.008526 0.356052 -0.041417 15 H 0.000011 0.000000 0.000002 -0.000141 -0.038194 0.362198 16 H -0.000141 0.000002 0.000000 0.000011 0.003901 -0.040677 17 H -0.008527 0.000672 -0.000034 -0.000097 0.000388 0.004083 18 O 0.542019 -0.074979 0.005930 -0.000089 -0.000064 -0.000010 7 8 9 10 11 12 1 C 0.006643 -0.063376 -0.001230 0.255990 -0.029087 0.003025 2 C -0.000193 0.012762 -0.023653 -0.078102 0.341193 -0.032392 3 C 0.000016 -0.002205 -0.078102 -0.023653 -0.032392 0.341194 4 C -0.000261 0.008993 0.255990 -0.001230 0.003025 -0.029087 5 C -0.021842 -0.055873 0.475650 -0.055821 0.000016 -0.000159 6 C 0.519066 -0.021842 -0.020671 -0.034259 0.000000 0.000001 7 C 4.911199 0.478728 -0.034259 -0.020671 0.000001 0.000000 8 C 0.478728 5.072361 -0.055821 0.475649 -0.000159 0.000016 9 C -0.034259 -0.055821 5.126827 0.427300 -0.000201 0.006136 10 C -0.020671 0.475649 0.427300 5.126830 0.006136 -0.000202 11 H 0.000001 -0.000159 -0.000201 0.006136 0.547693 -0.006435 12 H 0.000000 0.000016 0.006136 -0.000202 -0.006435 0.547693 13 O -0.000010 -0.000064 -0.090545 0.004592 -0.000066 0.002689 14 H 0.004083 0.000388 -0.041120 0.004827 0.000000 -0.000008 15 H -0.040677 0.003901 0.002953 0.000953 0.000000 0.000000 16 H 0.362198 -0.038194 0.000953 0.002953 0.000000 0.000000 17 H -0.041418 0.356052 0.004827 -0.041120 -0.000008 0.000000 18 O 0.000864 0.000521 0.004592 -0.090545 0.002689 -0.000066 13 14 15 16 17 18 1 C -0.000089 -0.000097 0.000011 -0.000141 -0.008527 0.542019 2 C 0.005930 -0.000034 0.000000 0.000002 0.000672 -0.074979 3 C -0.074979 0.000672 0.000002 0.000000 -0.000034 0.005930 4 C 0.542018 -0.008526 -0.000141 0.000011 -0.000097 -0.000089 5 C 0.000521 0.356052 -0.038194 0.003901 0.000388 -0.000064 6 C 0.000864 -0.041417 0.362198 -0.040677 0.004083 -0.000010 7 C -0.000010 0.004083 -0.040677 0.362198 -0.041418 0.000864 8 C -0.000064 0.000388 0.003901 -0.038194 0.356052 0.000521 9 C -0.090545 -0.041120 0.002953 0.000953 0.004827 0.004592 10 C 0.004592 0.004827 0.000953 0.002953 -0.041120 -0.090545 11 H -0.000066 0.000000 0.000000 0.000000 -0.000008 0.002689 12 H 0.002689 -0.000008 0.000000 0.000000 0.000000 -0.000066 13 O 8.060278 0.015093 0.000002 0.000000 0.000000 0.000000 14 H 0.015093 0.544592 -0.004187 -0.000151 0.000017 0.000000 15 H 0.000002 -0.004187 0.570361 -0.004877 -0.000151 0.000000 16 H 0.000000 -0.000151 -0.004877 0.570362 -0.004187 0.000002 17 H 0.000000 0.000017 -0.000151 -0.004187 0.544591 0.015093 18 O 0.000000 0.000000 0.000000 0.000002 0.015093 8.060278 Mulliken atomic charges: 1 1 C 0.395196 2 C -0.159289 3 C -0.159286 4 C 0.395193 5 C -0.171839 6 C -0.123467 7 C -0.123467 8 C -0.171838 9 C 0.040375 10 C 0.040371 11 H 0.167596 12 H 0.167596 13 O -0.466234 14 H 0.169818 15 H 0.147846 16 H 0.147846 17 H 0.169818 18 O -0.466235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.395196 2 C 0.008307 3 C 0.008310 4 C 0.395193 5 C -0.002021 6 C 0.024379 7 C 0.024379 8 C -0.002020 9 C 0.040375 10 C 0.040371 11 H 0.000000 12 H 0.000000 13 O -0.466234 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.466235 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.883582 2 C -0.113483 3 C -0.113483 4 C 0.883580 5 C -0.046534 6 C 0.017109 7 C 0.017110 8 C -0.046535 9 C -0.194838 10 C -0.194838 11 H 0.036646 12 H 0.036648 13 O -0.679933 14 H 0.070675 15 H 0.026776 16 H 0.026776 17 H 0.070675 18 O -0.679933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.883582 2 C -0.076837 3 C -0.076835 4 C 0.883580 5 C 0.024141 6 C 0.043885 7 C 0.043886 8 C 0.024140 9 C -0.194838 10 C -0.194838 11 H 0.000000 12 H 0.000000 13 O -0.679933 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.679933 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1783.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3717 Y= 0.0000 Z= 0.1739 Tot= 1.3827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7309 YY= -79.7150 ZZ= -67.9826 XY= 0.0000 XZ= 0.0144 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4120 YY= -12.5722 ZZ= -0.8398 XY= 0.0000 XZ= 0.0144 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4886 YYY= -0.0002 ZZZ= 0.2026 XYY= 25.0459 XXY= 0.0001 XXZ= 0.6452 XZZ= -6.1592 YZZ= 0.0000 YYZ= 0.4369 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.1303 YYYY= -1092.0484 ZZZZ= -65.5121 XXXY= 0.0000 XXXZ= 0.3064 YYYX= -0.0002 YYYZ= 0.0044 ZZZX= -0.0423 ZZZY= 0.0018 XXYY= -361.6828 XXZZ= -243.7313 YYZZ= -166.8180 XXYZ= 0.0010 YYXZ= -0.1326 ZZXY= 0.0001 N-N= 6.216410537600D+02 E-N=-2.488576285245D+03 KE= 5.301711888684D+02 Exact polarizability: 135.924 0.000 135.132 0.009 -0.001 36.149 Approx polarizability: 206.688 0.000 291.964 0.010 -0.002 57.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002543 -0.000756022 0.000498159 2 6 0.000396550 0.000066030 -0.000174377 3 6 0.000398988 -0.000065529 -0.000179954 4 6 0.000002810 0.000754949 0.000515265 5 6 0.000475499 0.000162049 -0.000150334 6 6 -0.000359375 -0.000251218 -0.000174792 7 6 -0.000359153 0.000251121 -0.000175106 8 6 0.000475989 -0.000161806 -0.000149191 9 6 -0.000430105 -0.000002998 -0.000008406 10 6 -0.000430599 0.000004138 -0.000004707 11 1 -0.000267377 0.000070635 0.000218747 12 1 -0.000268533 -0.000070546 0.000217997 13 8 0.000027254 -0.000360906 -0.000648082 14 1 -0.000039693 -0.000355233 0.000212298 15 1 0.000193917 0.000002911 0.000216148 16 1 0.000194179 -0.000003119 0.000215952 17 1 -0.000039969 0.000354891 0.000212379 18 8 0.000027075 0.000360654 -0.000641997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756022 RMS 0.000312285 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.0242819891D-04 Isotropic polarizability= 102.41 Bohr**3. 1 2 3 1 0.135942D+03 2 0.378987D-04 0.135132D+03 3 0.942350D-02 -0.463481D-03 0.361489D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.8427885205D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 22 D= 9.9935101339D-03 Max difference in off-diagonal hyperpolarizabilities= 9.2028812852D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.311325D+03 K= 2 block: 1 2 1 0.135256D-02 2 0.209671D+02 -0.257945D-04 K= 3 block: 1 2 3 1 -0.260581D-01 2 -0.756522D-03 0.531445D-02 3 0.423329D+00 -0.965631D-05 0.349295D-02 Full mass-weighted force constant matrix: Low frequencies --- -6.5555 -0.0004 -0.0002 0.0007 5.2366 10.4288 Low frequencies --- 87.2087 127.5824 188.0749 Diagonal vibrational polarizability: 11.6661731 3.7717275 43.1593129 Diagonal vibrational hyperpolarizability: 52.9098091 -0.0002298 -0.0217483 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 -- 87.2082 127.5816 188.0749 Red. masses -- 7.0244 4.7732 5.3318 Frc consts -- 0.0315 0.0458 0.1111 IR Inten -- 11.0416 0.0000 0.0550 Raman Activ -- 0.1245 2.0306 1.8652 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.08 2 6 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.09 3 6 0.00 0.00 0.32 0.00 0.00 -0.02 0.00 0.00 -0.09 4 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.08 5 6 0.00 0.00 0.03 0.00 0.00 0.29 0.00 0.00 0.13 6 6 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 -0.20 7 6 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 -0.20 8 6 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.32 11 1 0.00 0.00 0.50 0.00 0.00 0.04 0.00 0.00 -0.28 12 1 0.00 0.00 0.50 0.00 0.00 -0.04 0.00 0.00 -0.28 13 8 0.00 0.00 -0.34 0.00 0.00 -0.19 0.00 0.00 -0.14 14 1 0.00 0.00 0.01 0.00 0.00 0.48 0.00 0.00 0.09 15 1 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 -0.47 16 1 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 -0.47 17 1 0.00 0.00 0.01 0.00 0.00 -0.48 0.00 0.00 0.09 18 8 0.00 0.00 -0.34 0.00 0.00 0.19 0.00 0.00 -0.14 4 5 6 A A A Frequencies -- 267.0468 272.5224 374.7594 Red. masses -- 6.4062 4.4037 10.7728 Frc consts -- 0.2692 0.1927 0.8914 IR Inten -- 0.2002 0.0000 15.6134 Raman Activ -- 2.6726 1.3054 1.9760 Depolar (P) -- 0.7500 0.7500 0.3096 Depolar (U) -- 0.8571 0.8571 0.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.00 0.00 0.15 -0.04 -0.05 0.00 2 6 0.00 0.06 0.00 0.00 0.00 0.33 -0.01 -0.02 0.00 3 6 0.00 0.06 0.00 0.00 0.00 -0.33 -0.01 0.02 0.00 4 6 -0.05 -0.08 0.00 0.00 0.00 -0.15 -0.04 0.05 0.00 5 6 0.16 0.02 0.00 0.00 0.00 0.03 0.22 0.02 0.00 6 6 0.07 0.22 0.00 0.00 0.00 0.05 0.27 0.00 0.00 7 6 -0.07 0.22 0.00 0.00 0.00 -0.05 0.27 0.00 0.00 8 6 -0.16 0.02 0.00 0.00 0.00 -0.03 0.22 -0.02 0.00 9 6 0.04 -0.16 0.00 0.00 0.00 -0.03 0.14 -0.03 0.00 10 6 -0.04 -0.16 0.00 0.00 0.00 0.03 0.14 0.03 0.00 11 1 0.02 0.08 0.00 0.00 0.00 0.58 0.04 0.05 0.00 12 1 -0.02 0.08 0.00 0.00 0.00 -0.58 0.04 -0.05 0.00 13 8 -0.29 -0.07 0.00 0.00 0.00 0.12 -0.46 0.07 0.00 14 1 0.38 0.02 0.00 0.00 0.00 0.04 0.26 0.02 0.00 15 1 0.14 0.34 0.00 0.00 0.00 0.09 0.25 -0.03 0.00 16 1 -0.14 0.34 0.00 0.00 0.00 -0.09 0.25 0.03 0.00 17 1 -0.38 0.02 0.00 0.00 0.00 -0.04 0.26 -0.02 0.00 18 8 0.29 -0.07 0.00 0.00 0.00 -0.12 -0.46 -0.07 0.00 7 8 9 A A A Frequencies -- 420.1184 452.1861 452.6361 Red. masses -- 3.2148 11.8857 7.4578 Frc consts -- 0.3343 1.4319 0.9002 IR Inten -- 0.2233 7.4004 0.0899 Raman Activ -- 0.5115 7.6127 0.6862 Depolar (P) -- 0.7500 0.1880 0.7500 Depolar (U) -- 0.8571 0.3165 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 -0.05 -0.37 0.00 0.22 -0.11 0.00 2 6 0.00 0.00 0.02 -0.29 -0.02 0.00 0.18 -0.16 0.00 3 6 0.00 0.00 0.02 -0.29 0.02 0.00 -0.18 -0.16 0.00 4 6 0.00 0.00 -0.11 -0.05 0.37 0.00 -0.22 -0.11 0.00 5 6 0.00 0.00 0.24 0.05 -0.03 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 -0.11 0.03 -0.01 0.00 -0.16 0.12 0.00 7 6 0.00 0.00 -0.11 0.03 0.01 0.00 0.16 0.12 0.00 8 6 0.00 0.00 0.24 0.05 0.03 0.00 0.20 0.17 0.00 9 6 0.00 0.00 -0.13 0.08 0.07 0.00 -0.18 0.11 0.00 10 6 0.00 0.00 -0.13 0.08 -0.07 0.00 0.18 0.11 0.00 11 1 0.00 0.00 0.21 -0.14 0.23 0.00 0.30 0.03 0.00 12 1 0.00 0.00 0.21 -0.14 -0.23 0.00 -0.30 0.03 0.00 13 8 0.00 0.00 0.03 0.15 0.40 0.00 -0.06 -0.12 0.00 14 1 0.00 0.00 0.56 0.03 -0.03 0.00 -0.15 0.17 0.00 15 1 0.00 0.00 -0.21 0.04 0.00 0.00 -0.25 -0.04 0.00 16 1 0.00 0.00 -0.21 0.04 0.00 0.00 0.25 -0.04 0.00 17 1 0.00 0.00 0.56 0.03 0.03 0.00 0.15 0.17 0.00 18 8 0.00 0.00 0.03 0.15 -0.40 0.00 0.06 -0.12 0.00 10 11 12 A A A Frequencies -- 479.4034 555.6011 598.2780 Red. masses -- 4.2604 7.5171 4.5124 Frc consts -- 0.5769 1.3672 0.9516 IR Inten -- 0.0000 13.5237 0.0240 Raman Activ -- 1.7964 11.3685 1.4271 Depolar (P) -- 0.7500 0.3051 0.7500 Depolar (U) -- 0.8571 0.4676 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.15 -0.13 0.00 0.13 -0.03 0.00 2 6 0.00 0.00 0.09 0.30 -0.03 0.00 0.14 0.19 0.00 3 6 0.00 0.00 -0.09 0.30 0.03 0.00 -0.14 0.19 0.00 4 6 0.00 0.00 0.09 0.15 0.13 0.00 -0.13 -0.03 0.00 5 6 0.00 0.00 0.08 -0.10 -0.19 0.00 0.04 -0.07 0.00 6 6 0.00 0.00 -0.24 -0.25 -0.01 0.00 0.00 0.06 0.00 7 6 0.00 0.00 0.24 -0.25 0.01 0.00 0.00 0.06 0.00 8 6 0.00 0.00 -0.08 -0.10 0.19 0.00 -0.04 -0.07 0.00 9 6 0.00 0.00 0.25 0.08 0.00 0.00 -0.04 -0.14 0.00 10 6 0.00 0.00 -0.25 0.08 0.00 0.00 0.04 -0.14 0.00 11 1 0.00 0.00 0.20 0.33 0.00 0.00 0.31 0.45 0.00 12 1 0.00 0.00 -0.20 0.33 0.00 0.00 -0.31 0.45 0.00 13 8 0.00 0.00 -0.04 -0.13 0.14 0.00 0.19 -0.03 0.00 14 1 0.00 0.00 0.08 -0.15 -0.19 0.00 0.20 -0.07 0.00 15 1 0.00 0.00 -0.55 -0.16 0.15 0.00 0.02 0.10 0.00 16 1 0.00 0.00 0.55 -0.16 -0.15 0.00 -0.02 0.10 0.00 17 1 0.00 0.00 -0.08 -0.15 0.19 0.00 -0.20 -0.07 0.00 18 8 0.00 0.00 0.04 -0.13 -0.14 0.00 -0.19 -0.03 0.00 13 14 15 A A A Frequencies -- 612.9828 695.5562 705.5804 Red. masses -- 2.1208 4.8668 6.2295 Frc consts -- 0.4695 1.3873 1.8273 IR Inten -- 2.9893 0.0000 1.6513 Raman Activ -- 8.3967 1.7212 8.6018 Depolar (P) -- 0.7500 0.7500 0.1654 Depolar (U) -- 0.8571 0.8571 0.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 -0.21 0.04 -0.08 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.10 0.18 -0.02 0.00 3 6 0.00 0.00 0.03 0.00 0.00 -0.10 0.18 0.02 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.21 0.04 0.08 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.20 -0.11 0.36 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.20 0.08 0.03 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.20 0.08 -0.03 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.11 -0.36 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 0.20 -0.17 0.08 0.00 10 6 0.00 0.00 -0.12 0.00 0.00 -0.20 -0.17 -0.08 0.00 11 1 0.00 0.00 -0.60 0.00 0.00 0.20 0.19 -0.03 0.00 12 1 0.00 0.00 -0.60 0.00 0.00 -0.20 0.19 0.03 0.00 13 8 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.02 0.10 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.40 -0.18 0.36 0.00 15 1 0.00 0.00 0.14 0.00 0.00 0.35 -0.08 -0.24 0.00 16 1 0.00 0.00 0.14 0.00 0.00 -0.35 -0.08 0.24 0.00 17 1 0.00 0.00 0.25 0.00 0.00 0.40 -0.18 -0.36 0.00 18 8 0.00 0.00 -0.05 0.00 0.00 0.05 -0.02 -0.10 0.00 16 17 18 A A A Frequencies -- 764.8081 784.0127 793.5164 Red. masses -- 7.1108 1.2037 5.2855 Frc consts -- 2.4506 0.4359 1.9609 IR Inten -- 3.6851 66.8160 0.0049 Raman Activ -- 1.2989 0.2613 0.0699 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 0.00 0.00 0.00 -0.01 0.02 -0.10 0.00 2 6 -0.24 0.27 0.00 0.00 0.00 0.03 0.08 0.08 0.00 3 6 0.24 0.27 0.00 0.00 0.00 0.03 -0.08 0.08 0.00 4 6 0.15 -0.15 0.00 0.00 0.00 -0.01 -0.02 -0.10 0.00 5 6 -0.13 0.07 0.00 0.00 0.00 0.04 0.09 0.14 0.00 6 6 -0.16 0.04 0.00 0.00 0.00 0.07 0.24 -0.16 0.00 7 6 0.16 0.04 0.00 0.00 0.00 0.07 -0.24 -0.16 0.00 8 6 0.13 0.07 0.00 0.00 0.00 0.04 -0.09 0.14 0.00 9 6 -0.03 0.01 0.00 0.00 0.00 -0.04 0.06 0.19 0.00 10 6 0.03 0.01 0.00 0.00 0.00 -0.04 -0.06 0.19 0.00 11 1 -0.29 0.21 0.00 0.00 0.00 -0.21 0.21 0.29 0.00 12 1 0.29 0.21 0.00 0.00 0.00 -0.21 -0.21 0.29 0.00 13 8 0.01 -0.19 0.00 0.00 0.00 0.00 -0.02 -0.13 0.00 14 1 -0.11 0.07 0.00 0.00 0.00 -0.34 -0.25 0.14 0.00 15 1 -0.27 -0.15 0.00 0.00 0.00 -0.57 0.32 -0.03 0.00 16 1 0.27 -0.15 0.00 0.00 0.00 -0.57 -0.32 -0.03 0.00 17 1 0.11 0.07 0.00 0.00 0.00 -0.34 0.25 0.14 0.00 18 8 -0.01 -0.19 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 19 20 21 A A A Frequencies -- 809.2897 880.0673 922.8751 Red. masses -- 5.2568 2.0500 1.3864 Frc consts -- 2.0285 0.9355 0.6957 IR Inten -- 0.0000 24.5440 0.0000 Raman Activ -- 0.7359 4.1116 4.6066 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.31 0.00 0.00 0.16 0.00 0.00 -0.04 2 6 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.01 3 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.01 4 6 0.00 0.00 -0.31 0.00 0.00 0.16 0.00 0.00 0.04 5 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.09 6 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.07 7 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.07 8 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.09 9 6 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 -0.05 10 6 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 0.05 11 1 0.00 0.00 -0.24 0.00 0.00 0.63 0.00 0.00 0.03 12 1 0.00 0.00 0.24 0.00 0.00 0.63 0.00 0.00 -0.03 13 8 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.01 14 1 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 -0.55 15 1 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.43 16 1 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.43 17 1 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.55 18 8 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 993.1895 1013.4564 1026.6164 Red. masses -- 1.3731 1.3077 1.2696 Frc consts -- 0.7980 0.7913 0.7884 IR Inten -- 0.7566 0.0000 0.0000 Raman Activ -- 0.4586 0.2415 0.0381 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.11 4 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.01 6 6 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.01 7 6 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.01 8 6 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.01 9 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.70 12 1 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.70 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.60 0.00 0.00 -0.42 0.00 0.00 0.04 15 1 0.00 0.00 -0.36 0.00 0.00 0.55 0.00 0.00 -0.04 16 1 0.00 0.00 -0.36 0.00 0.00 -0.55 0.00 0.00 0.04 17 1 0.00 0.00 0.60 0.00 0.00 0.42 0.00 0.00 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1042.9589 1076.2762 1077.4830 Red. masses -- 3.7693 4.6703 1.7803 Frc consts -- 2.4157 3.1874 1.2178 IR Inten -- 33.0396 5.0610 16.7669 Raman Activ -- 22.3688 0.5316 5.1842 Depolar (P) -- 0.1299 0.7500 0.1032 Depolar (U) -- 0.2300 0.8571 0.1871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.00 0.14 0.03 0.00 -0.10 -0.01 0.00 2 6 0.11 -0.03 0.00 -0.13 0.01 0.00 0.07 -0.03 0.00 3 6 0.11 0.03 0.00 0.13 0.01 0.00 0.07 0.03 0.00 4 6 -0.14 0.02 0.00 -0.14 0.03 0.00 -0.10 0.01 0.00 5 6 -0.05 -0.16 0.00 0.00 0.20 0.00 0.07 0.01 0.00 6 6 0.17 -0.14 0.00 0.13 -0.09 0.00 -0.05 0.07 0.00 7 6 0.17 0.14 0.00 -0.13 -0.09 0.00 -0.05 -0.07 0.00 8 6 -0.05 0.16 0.00 0.00 0.20 0.00 0.07 -0.01 0.00 9 6 -0.11 -0.02 0.00 -0.18 -0.17 0.00 -0.05 -0.04 0.00 10 6 -0.11 0.02 0.00 0.18 -0.17 0.00 -0.05 0.04 0.00 11 1 -0.10 -0.39 0.00 -0.34 -0.31 0.00 -0.12 -0.34 0.00 12 1 -0.10 0.39 0.00 0.34 -0.31 0.00 -0.12 0.34 0.00 13 8 0.03 0.03 0.00 0.04 0.03 0.00 0.02 0.03 0.00 14 1 -0.32 -0.17 0.00 0.19 0.20 0.00 0.54 0.01 0.00 15 1 0.13 -0.25 0.00 0.06 -0.20 0.00 0.02 0.22 0.00 16 1 0.13 0.25 0.00 -0.06 -0.20 0.00 0.02 -0.22 0.00 17 1 -0.32 0.17 0.00 -0.19 0.20 0.00 0.54 -0.01 0.00 18 8 0.03 -0.03 0.00 -0.04 0.03 0.00 0.02 -0.03 0.00 28 29 30 A A A Frequencies -- 1140.6726 1171.4864 1195.4726 Red. masses -- 1.6698 1.3573 1.1518 Frc consts -- 1.2801 1.0975 0.9699 IR Inten -- 8.2431 27.9484 0.0642 Raman Activ -- 1.0977 44.3701 10.2925 Depolar (P) -- 0.7500 0.1738 0.5179 Depolar (U) -- 0.8571 0.2961 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.06 -0.01 0.00 0.01 0.03 0.00 0.01 0.01 0.00 3 6 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 4 6 0.08 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 0.05 0.09 0.00 0.01 -0.04 0.00 -0.02 -0.01 0.00 6 6 -0.05 -0.04 0.00 0.02 -0.02 0.00 0.04 0.06 0.00 7 6 0.05 -0.04 0.00 0.02 0.02 0.00 0.04 -0.06 0.00 8 6 -0.05 0.09 0.00 0.01 0.04 0.00 -0.02 0.01 0.00 9 6 0.05 -0.04 0.00 -0.10 -0.05 0.00 -0.04 -0.01 0.00 10 6 -0.05 -0.04 0.00 -0.10 0.05 0.00 -0.04 0.01 0.00 11 1 0.15 0.12 0.00 0.31 0.51 0.00 0.10 0.15 0.00 12 1 -0.15 0.12 0.00 0.31 -0.51 0.00 0.10 -0.15 0.00 13 8 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.09 0.00 0.34 -0.05 0.00 -0.23 -0.01 0.00 15 1 -0.29 -0.44 0.00 -0.04 -0.13 0.00 0.32 0.55 0.00 16 1 0.29 -0.44 0.00 -0.04 0.13 0.00 0.32 -0.55 0.00 17 1 -0.38 0.09 0.00 0.34 0.05 0.00 -0.23 0.01 0.00 18 8 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1259.5050 1314.9369 1327.8186 Red. masses -- 1.9790 1.9545 3.6353 Frc consts -- 1.8496 1.9911 3.7763 IR Inten -- 0.1617 0.8309 264.4497 Raman Activ -- 7.0842 6.8726 31.6840 Depolar (P) -- 0.7500 0.7500 0.5221 Depolar (U) -- 0.8571 0.8571 0.6860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.12 0.00 0.00 0.26 0.01 0.00 2 6 0.05 -0.02 0.00 0.00 0.03 0.00 -0.08 -0.02 0.00 3 6 -0.05 -0.02 0.00 0.00 0.03 0.00 -0.08 0.02 0.00 4 6 0.11 0.00 0.00 -0.12 0.00 0.00 0.26 -0.01 0.00 5 6 -0.05 0.07 0.00 0.07 0.01 0.00 -0.09 -0.04 0.00 6 6 0.03 0.02 0.00 -0.03 0.04 0.00 0.07 0.03 0.00 7 6 -0.03 0.02 0.00 0.03 0.04 0.00 0.07 -0.03 0.00 8 6 0.05 0.07 0.00 -0.07 0.01 0.00 -0.09 0.04 0.00 9 6 0.00 -0.14 0.00 0.14 -0.02 0.00 -0.13 -0.10 0.00 10 6 0.00 -0.14 0.00 -0.14 -0.02 0.00 -0.13 0.10 0.00 11 1 0.16 0.15 0.00 -0.19 -0.27 0.00 -0.32 -0.40 0.00 12 1 -0.16 0.15 0.00 0.19 -0.27 0.00 -0.32 0.40 0.00 13 8 -0.01 0.03 0.00 0.02 -0.01 0.00 -0.03 0.03 0.00 14 1 -0.63 0.08 0.00 -0.45 0.02 0.00 0.31 -0.06 0.00 15 1 0.05 0.06 0.00 -0.23 -0.30 0.00 0.11 0.08 0.00 16 1 -0.05 0.06 0.00 0.23 -0.30 0.00 0.11 -0.08 0.00 17 1 0.63 0.08 0.00 0.45 0.02 0.00 0.31 0.06 0.00 18 8 0.01 0.03 0.00 -0.02 -0.01 0.00 -0.03 -0.03 0.00 34 35 36 A A A Frequencies -- 1379.3929 1401.9006 1500.0004 Red. masses -- 7.6673 1.8170 2.4288 Frc consts -- 8.5955 2.1039 3.2198 IR Inten -- 11.6759 3.1929 0.0480 Raman Activ -- 1.9679 19.1731 1.8071 Depolar (P) -- 0.1636 0.7500 0.7500 Depolar (U) -- 0.2812 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.07 0.00 0.00 -0.06 0.02 0.00 2 6 -0.02 0.00 0.00 -0.15 -0.08 0.00 0.02 0.01 0.00 3 6 -0.02 0.00 0.00 0.15 -0.08 0.00 -0.02 0.01 0.00 4 6 0.12 0.00 0.00 -0.07 0.00 0.00 0.06 0.02 0.00 5 6 0.27 0.00 0.00 0.03 -0.01 0.00 0.03 -0.09 0.00 6 6 -0.12 -0.27 0.00 0.01 0.02 0.00 0.13 0.11 0.00 7 6 -0.12 0.27 0.00 -0.01 0.02 0.00 -0.13 0.11 0.00 8 6 0.27 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.09 0.00 9 6 -0.22 0.27 0.00 0.02 0.01 0.00 -0.14 0.05 0.00 10 6 -0.22 -0.27 0.00 -0.02 0.01 0.00 0.14 0.05 0.00 11 1 -0.09 -0.10 0.00 0.27 0.60 0.00 -0.01 -0.04 0.00 12 1 -0.09 0.10 0.00 -0.27 0.60 0.00 0.01 -0.04 0.00 13 8 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 14 1 -0.05 0.01 0.00 -0.09 -0.01 0.00 -0.14 -0.11 0.00 15 1 0.24 0.35 0.00 -0.08 -0.13 0.00 -0.26 -0.58 0.00 16 1 0.24 -0.35 0.00 0.08 -0.13 0.00 0.26 -0.58 0.00 17 1 -0.05 -0.01 0.00 0.09 -0.01 0.00 0.14 -0.11 0.00 18 8 -0.03 0.02 0.00 0.00 0.03 0.00 0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 1520.2591 1629.9694 1649.1090 Red. masses -- 2.6733 6.3392 5.8641 Frc consts -- 3.6402 9.9230 9.3961 IR Inten -- 0.4298 0.1282 52.7519 Raman Activ -- 0.2883 5.6908 64.8974 Depolar (P) -- 0.4105 0.5039 0.7500 Depolar (U) -- 0.5821 0.6701 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.03 -0.04 0.00 -0.03 0.07 0.00 2 6 -0.01 -0.02 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 3 6 -0.01 0.02 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 4 6 0.03 0.00 0.00 0.03 0.04 0.00 0.03 0.07 0.00 5 6 0.18 0.01 0.00 0.04 -0.16 0.00 0.34 0.02 0.00 6 6 -0.05 0.08 0.00 0.08 0.32 0.00 -0.21 -0.09 0.00 7 6 -0.05 -0.08 0.00 0.08 -0.32 0.00 0.21 -0.09 0.00 8 6 0.18 -0.01 0.00 0.04 0.16 0.00 -0.34 0.02 0.00 9 6 -0.08 -0.17 0.00 -0.09 0.29 0.00 -0.21 0.04 0.00 10 6 -0.08 0.17 0.00 -0.09 -0.29 0.00 0.21 0.04 0.00 11 1 0.00 -0.02 0.00 -0.08 -0.03 0.00 0.02 0.03 0.00 12 1 0.00 0.02 0.00 -0.08 0.03 0.00 -0.02 0.03 0.00 13 8 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 14 1 -0.58 0.02 0.00 -0.09 -0.17 0.00 -0.43 0.04 0.00 15 1 -0.22 -0.18 0.00 -0.32 -0.33 0.00 0.00 0.30 0.00 16 1 -0.22 0.18 0.00 -0.32 0.33 0.00 0.00 0.30 0.00 17 1 -0.58 -0.02 0.00 -0.09 0.17 0.00 0.43 0.04 0.00 18 8 0.00 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 40 41 42 A A A Frequencies -- 1679.8255 1754.0230 1758.4701 Red. masses -- 7.9568 10.8056 11.6215 Frc consts -- 13.2287 19.5870 21.1731 IR Inten -- 27.5992 14.2545 301.4815 Raman Activ -- 8.1073 212.1638 0.4689 Depolar (P) -- 0.1350 0.1474 0.7500 Depolar (U) -- 0.2379 0.2570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.00 -0.01 0.51 0.00 -0.01 0.54 0.00 2 6 0.06 0.52 0.00 -0.02 -0.17 0.00 -0.01 -0.05 0.00 3 6 0.06 -0.52 0.00 -0.02 0.17 0.00 0.01 -0.05 0.00 4 6 -0.02 -0.11 0.00 -0.01 -0.51 0.00 0.01 0.54 0.00 5 6 0.01 0.03 0.00 0.00 -0.04 0.00 -0.09 0.02 0.00 6 6 -0.02 -0.05 0.00 0.01 0.05 0.00 0.04 0.01 0.00 7 6 -0.02 0.05 0.00 0.01 -0.05 0.00 -0.04 0.01 0.00 8 6 0.01 -0.03 0.00 0.00 0.04 0.00 0.09 0.02 0.00 9 6 0.01 -0.07 0.00 0.00 0.11 0.00 0.08 -0.07 0.00 10 6 0.01 0.07 0.00 0.00 -0.11 0.00 -0.08 -0.07 0.00 11 1 -0.42 -0.11 0.00 0.21 0.20 0.00 0.12 0.18 0.00 12 1 -0.42 0.11 0.00 0.21 -0.20 0.00 -0.12 0.18 0.00 13 8 -0.01 0.13 0.00 0.01 0.32 0.00 -0.01 -0.35 0.00 14 1 -0.03 0.03 0.00 0.00 -0.05 0.00 0.11 0.03 0.00 15 1 0.04 0.04 0.00 -0.05 -0.06 0.00 0.03 0.00 0.00 16 1 0.04 -0.04 0.00 -0.05 0.06 0.00 -0.03 0.00 0.00 17 1 -0.03 -0.03 0.00 0.00 0.05 0.00 -0.11 0.03 0.00 18 8 -0.01 -0.13 0.00 0.01 -0.32 0.00 0.01 -0.35 0.00 43 44 45 A A A Frequencies -- 3196.9428 3204.3211 3211.5254 Red. masses -- 1.0869 1.0872 1.0922 Frc consts -- 6.5451 6.5770 6.6372 IR Inten -- 4.0532 1.7085 14.8895 Raman Activ -- 70.2265 89.6817 148.4944 Depolar (P) -- 0.7500 0.7500 0.3349 Depolar (U) -- 0.8571 0.8571 0.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.03 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 6 -0.05 0.03 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 7 6 0.05 0.03 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.60 -0.37 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.60 -0.37 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.16 0.00 0.00 0.01 0.00 0.00 0.25 0.00 15 1 0.60 -0.34 0.00 -0.01 0.00 0.00 0.57 -0.33 0.00 16 1 -0.60 -0.34 0.00 0.01 0.00 0.00 0.57 0.33 0.00 17 1 0.00 0.16 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3221.7630 3229.3501 3231.5934 Red. masses -- 1.0984 1.0921 1.0942 Frc consts -- 6.7175 6.7106 6.7323 IR Inten -- 8.4022 1.5037 7.9490 Raman Activ -- 202.1228 16.3767 194.7007 Depolar (P) -- 0.1913 0.7500 0.1272 Depolar (U) -- 0.3212 0.8571 0.2258 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 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.04 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.59 -0.38 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 12 1 0.60 0.38 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 -0.01 -0.69 0.00 0.01 0.66 0.00 15 1 0.00 0.00 0.00 0.14 -0.07 0.00 -0.22 0.12 0.00 16 1 0.00 0.00 0.00 -0.14 -0.07 0.00 -0.22 -0.12 0.00 17 1 0.00 0.02 0.00 0.01 -0.69 0.00 0.01 -0.66 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 158.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1367.048291653.937733020.98602 X 1.00000 0.00000 -0.00009 Y 0.00000 1.00000 0.00001 Z 0.00009 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06336 0.05237 0.02867 Rotational constants (GHZ): 1.32017 1.09118 0.59740 Zero-point vibrational energy 349623.1 (Joules/Mol) 83.56193 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.47 183.56 270.60 384.22 392.10 (Kelvin) 539.19 604.46 650.59 651.24 689.75 799.39 860.79 881.94 1000.75 1015.17 1100.39 1128.02 1141.69 1164.39 1266.22 1327.81 1428.98 1458.14 1477.07 1500.58 1548.52 1550.26 1641.17 1685.51 1720.02 1812.14 1891.90 1910.43 1984.64 2017.02 2158.16 2187.31 2345.16 2372.70 2416.89 2523.64 2530.04 4599.68 4610.30 4620.66 4635.39 4646.31 4649.54 Zero-point correction= 0.133164 (Hartree/Particle) Thermal correction to Energy= 0.141806 Thermal correction to Enthalpy= 0.142750 Thermal correction to Gibbs Free Energy= 0.099161 Sum of electronic and zero-point Energies= -534.982780 Sum of electronic and thermal Energies= -534.974138 Sum of electronic and thermal Enthalpies= -534.973194 Sum of electronic and thermal Free Energies= -535.016783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.985 34.330 91.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.303 Vibrational 87.207 28.368 20.355 Vibration 1 0.601 1.958 3.722 Vibration 2 0.611 1.926 2.982 Vibration 3 0.633 1.856 2.247 Vibration 4 0.672 1.734 1.615 Vibration 5 0.676 1.724 1.580 Vibration 6 0.746 1.524 1.060 Vibration 7 0.783 1.427 0.892 Vibration 8 0.811 1.356 0.789 Vibration 9 0.811 1.355 0.788 Vibration 10 0.836 1.296 0.712 Vibration 11 0.911 1.127 0.533 Vibration 12 0.956 1.035 0.453 Vibration 13 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.244900D-45 -45.611011 -105.023234 Total V=0 0.436759D+16 15.640241 36.012987 Vib (Bot) 0.335216D-59 -59.474676 -136.945502 Vib (Bot) 1 0.235876D+01 0.372685 0.858138 Vib (Bot) 2 0.159888D+01 0.203816 0.469304 Vib (Bot) 3 0.106489D+01 0.027306 0.062875 Vib (Bot) 4 0.724784D+00 -0.139792 -0.321882 Vib (Bot) 5 0.708243D+00 -0.149818 -0.344968 Vib (Bot) 6 0.484218D+00 -0.314959 -0.725220 Vib (Bot) 7 0.417914D+00 -0.378913 -0.872479 Vib (Bot) 8 0.378567D+00 -0.421857 -0.971362 Vib (Bot) 9 0.378052D+00 -0.422449 -0.972724 Vib (Bot) 10 0.349043D+00 -0.457122 -1.052561 Vib (Bot) 11 0.280935D+00 -0.551395 -1.269633 Vib (Bot) 12 0.250025D+00 -0.602017 -1.386196 Vib (Bot) 13 0.240337D+00 -0.619179 -1.425712 Vib (V=0) 0.597829D+02 1.776577 4.090719 Vib (V=0) 1 0.291118D+01 0.464068 1.068557 Vib (V=0) 2 0.217524D+01 0.337507 0.777138 Vib (V=0) 3 0.167643D+01 0.224387 0.516669 Vib (V=0) 4 0.138052D+01 0.140042 0.322458 Vib (V=0) 5 0.136695D+01 0.135754 0.312584 Vib (V=0) 6 0.119604D+01 0.077744 0.179013 Vib (V=0) 7 0.115165D+01 0.061322 0.141199 Vib (V=0) 8 0.112715D+01 0.051980 0.119689 Vib (V=0) 9 0.112684D+01 0.051861 0.119414 Vib (V=0) 10 0.110978D+01 0.045237 0.104161 Vib (V=0) 11 0.107352D+01 0.030810 0.070942 Vib (V=0) 12 0.105903D+01 0.024907 0.057351 Vib (V=0) 13 0.105476D+01 0.023155 0.053316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780895D+08 7.892592 18.173366 Rotational 0.935561D+06 5.971072 13.748902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404868 0.000638279 -0.000025193 2 6 -0.000369881 0.000158367 0.000008730 3 6 -0.000301589 0.000269837 0.000003151 4 6 -0.000408378 -0.000634759 -0.000008086 5 6 -0.000488179 0.000118901 -0.000000467 6 6 0.000438299 0.000018082 -0.000000221 7 6 0.000167840 -0.000405033 -0.000000535 8 6 -0.000313776 0.000392925 0.000000676 9 6 0.000364203 -0.000228882 0.000003754 10 6 0.000360662 -0.000235344 0.000007454 11 1 0.000186966 -0.000202762 -0.000000346 12 1 0.000263522 -0.000085017 -0.000001096 13 8 0.000170618 0.000318103 0.000003126 14 1 0.000224215 0.000277401 -0.000000168 15 1 -0.000164675 0.000101266 0.000000146 16 1 -0.000161253 0.000107112 -0.000000049 17 1 -0.000156926 -0.000319969 -0.000000087 18 8 -0.000216537 -0.000288507 0.000009212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638279 RMS 0.000253506 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000405( 1) 0.000638( 19) -0.000025( 37) 2 C -0.000370( 2) 0.000158( 20) 0.000009( 38) 3 C -0.000302( 3) 0.000270( 21) 0.000003( 39) 4 C -0.000408( 4) -0.000635( 22) -0.000008( 40) 5 C -0.000488( 5) 0.000119( 23) 0.000000( 41) 6 C 0.000438( 6) 0.000018( 24) 0.000000( 42) 7 C 0.000168( 7) -0.000405( 25) -0.000001( 43) 8 C -0.000314( 8) 0.000393( 26) 0.000001( 44) 9 C 0.000364( 9) -0.000229( 27) 0.000004( 45) 10 C 0.000361( 10) -0.000235( 28) 0.000007( 46) 11 H 0.000187( 11) -0.000203( 29) 0.000000( 47) 12 H 0.000264( 12) -0.000085( 30) -0.000001( 48) 13 O 0.000171( 13) 0.000318( 31) 0.000003( 49) 14 H 0.000224( 14) 0.000277( 32) 0.000000( 50) 15 H -0.000165( 15) 0.000101( 33) 0.000000( 51) 16 H -0.000161( 16) 0.000107( 34) 0.000000( 52) 17 H -0.000157( 17) -0.000320( 35) 0.000000( 53) 18 O -0.000217( 18) -0.000289( 36) 0.000009( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000638279 RMS 0.000253506 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 --- 0.00211 0.00331 0.00880 0.01156 0.01691 Eigenvalues --- 0.01922 0.02375 0.04072 0.04325 0.04464 Eigenvalues --- 0.05014 0.05368 0.05525 0.07103 0.07601 Eigenvalues --- 0.07637 0.08080 0.08597 0.11340 0.12341 Eigenvalues --- 0.13663 0.15046 0.15118 0.17687 0.18642 Eigenvalues --- 0.24209 0.26442 0.27804 0.28530 0.30922 Eigenvalues --- 0.32120 0.42641 0.49014 0.51953 0.64504 Eigenvalues --- 0.65477 0.80043 0.86084 0.90040 0.90894 Eigenvalues --- 0.99941 1.09315 1.10530 1.25987 1.27988 Eigenvalues --- 1.41997 1.55596 1.56359 Angle between quadratic step and forces= 57.57 degrees. Linear search not attempted -- first point. TrRot= -0.000039 0.000025 -0.000009 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.14355 0.00040 0.00000 0.00059 0.00056 0.14411 Y1 -3.37305 0.00064 0.00000 0.00106 0.00109 -3.37196 Z1 -0.00006 -0.00003 0.00000 -0.00014 -0.00015 -0.00021 X2 2.95076 -0.00037 0.00000 -0.00035 -0.00039 2.95036 Y2 -3.39049 0.00016 0.00000 0.00019 0.00022 -3.39027 Z2 -0.00043 0.00001 0.00000 0.00001 0.00000 -0.00043 X3 4.31720 -0.00030 0.00000 -0.00033 -0.00037 4.31683 Y3 -1.25070 0.00027 0.00000 0.00024 0.00027 -1.25043 Z3 -0.00043 0.00000 0.00000 0.00002 0.00001 -0.00043 X4 3.12047 -0.00041 0.00000 -0.00072 -0.00076 3.11971 Y4 1.28870 -0.00063 0.00000 -0.00098 -0.00096 1.28774 Z4 -0.00012 -0.00001 0.00000 -0.00006 -0.00007 -0.00019 X5 -0.92180 -0.00049 0.00000 0.00021 0.00017 -0.92163 Y5 3.72705 0.00012 0.00000 0.00093 0.00096 3.72800 Z5 0.00027 0.00000 0.00000 0.00000 0.00000 0.00026 X6 -3.55386 0.00044 0.00000 0.00093 0.00089 -3.55296 Y6 3.83767 0.00002 0.00000 -0.00009 -0.00006 3.83761 Z6 0.00045 0.00000 0.00000 0.00003 0.00003 0.00048 X7 -4.97658 0.00017 0.00000 0.00047 0.00043 -4.97615 Y7 1.60972 -0.00041 0.00000 -0.00081 -0.00078 1.60894 Z7 0.00045 0.00000 0.00000 0.00002 0.00002 0.00047 X8 -3.76900 -0.00031 0.00000 -0.00076 -0.00080 -3.76980 Y8 -0.73158 0.00039 0.00000 -0.00059 -0.00056 -0.73214 Z8 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 X9 0.30214 0.00036 0.00000 0.00024 0.00021 0.30235 Y9 1.38669 -0.00023 0.00000 -0.00028 -0.00025 1.38643 Z9 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 X10 -1.13092 0.00036 0.00000 0.00035 0.00031 -1.13061 Y10 -0.85744 -0.00024 0.00000 -0.00011 -0.00009 -0.85752 Z10 0.00009 0.00001 0.00000 -0.00005 -0.00006 0.00003 X11 3.81859 0.00019 0.00000 0.00108 0.00104 3.81963 Y11 -5.25080 -0.00020 0.00000 0.00010 0.00013 -5.25068 Z11 -0.00068 0.00000 0.00000 0.00009 0.00007 -0.00060 X12 6.36997 0.00026 0.00000 0.00036 0.00032 6.37029 Y12 -1.25543 -0.00009 0.00000 -0.00103 -0.00100 -1.25643 Z12 -0.00068 0.00000 0.00000 0.00011 0.00009 -0.00059 X13 4.42520 0.00017 0.00000 -0.00075 -0.00079 4.42441 Y13 3.20164 0.00032 0.00000 -0.00017 -0.00015 3.20149 Z13 -0.00018 0.00000 0.00000 0.00001 -0.00001 -0.00019 X14 0.22066 0.00022 0.00000 0.00149 0.00145 0.22211 Y14 5.42911 0.00028 0.00000 0.00119 0.00122 5.43032 Z14 0.00026 0.00000 0.00000 0.00001 0.00000 0.00027 X15 -4.49861 -0.00016 0.00000 -0.00162 -0.00166 -4.50027 Y15 5.65995 0.00010 0.00000 -0.00088 -0.00086 5.65909 Z15 0.00059 0.00000 0.00000 0.00006 0.00006 0.00066 X16 -7.02721 -0.00016 0.00000 0.00012 0.00008 -7.02713 Y16 1.70023 0.00011 0.00000 0.00185 0.00187 1.70210 Z16 0.00060 0.00000 0.00000 0.00004 0.00005 0.00064 X17 -4.83253 -0.00016 0.00000 -0.00046 -0.00050 -4.83303 Y17 -2.48404 -0.00032 0.00000 -0.00185 -0.00182 -2.48587 Z17 0.00027 0.00000 0.00000 -0.00003 -0.00004 0.00024 X18 -1.04303 -0.00022 0.00000 -0.00015 -0.00019 -1.04322 Y18 -5.36143 -0.00029 0.00000 0.00075 0.00078 -5.36066 Z18 -0.00030 0.00001 0.00000 0.00008 0.00008 -0.00022 Item Value Threshold Converged? 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9293,-0.00000068,-0.00036420,0.00022888,-0.00000375,-0.00036066,0.0002 3534,-0.00000745,-0.00018697,0.00020276,0.00000035,-0.00026352,0.00008 502,0.00000110,-0.00017062,-0.00031810,-0.00000313,-0.00022422,-0.0002 7740,0.00000017,0.00016468,-0.00010127,-0.00000015,0.00016125,-0.00010 711,0.00000005,0.00015693,0.00031997,0.00000009,0.00021654,0.00028851, -0.00000921|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 2 hours 26 minutes 19.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 00:48:47 2010.