Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------- Anisole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.39373 -0.35385 -0.00002 C 1.00595 -0.34701 -0.00011 C 1.68748 0.87485 0.00012 C 0.99394 2.08247 0.00045 C -0.40559 2.06551 0.00054 C -1.0976 0.86005 0.00031 H 1.56933 -1.27334 -0.00035 H 2.77457 0.871 0.00005 H 1.53207 3.0259 0.00062 H -0.962 2.99926 0.00079 H -2.1829 0.82817 0.00037 C -0.51213 -2.74076 -0.00079 H 0.1114 -2.87448 0.89352 H -1.30563 -3.49069 -0.001 H 0.1112 -2.87375 -0.89535 O -1.16475 -1.48246 -0.00021 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 -0.393732 -0.353847 -0.000018 2 6 0 1.005947 -0.347007 -0.000109 3 6 0 1.687481 0.874847 0.000122 4 6 0 0.993944 2.082474 0.000447 5 6 0 -0.405586 2.065509 0.000541 6 6 0 -1.097597 0.860050 0.000309 7 1 0 1.569334 -1.273342 -0.000347 8 1 0 2.774568 0.870996 0.000048 9 1 0 1.532069 3.025900 0.000623 10 1 0 -0.961999 2.999265 0.000792 11 1 0 -2.182896 0.828171 0.000373 12 6 0 -0.512130 -2.740760 -0.000790 13 1 0 0.111399 -2.874482 0.893519 14 1 0 -1.305628 -3.490690 -0.001003 15 1 0 0.111199 -2.873749 -0.895346 16 8 0 -1.164751 -1.482458 -0.000208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399697 0.000000 3 C 2.416845 1.399076 0.000000 4 C 2.803802 2.429510 1.392608 0.000000 5 C 2.419386 2.795113 2.408029 1.399633 0.000000 6 C 1.403201 2.425260 2.785117 2.422573 1.389968 7 H 2.167741 1.084205 2.151435 3.404787 3.879205 8 H 3.396818 2.147452 1.087094 2.153672 3.397093 9 H 3.889910 3.413694 2.156660 1.086109 2.162604 10 H 3.400925 3.882055 3.396012 2.160144 1.086966 11 H 2.144359 3.398495 3.870659 3.415493 2.165604 12 C 2.389847 2.834539 4.232127 5.052904 4.807450 13 H 2.721611 2.826114 4.164092 5.113499 5.046602 14 H 3.266701 3.902067 5.293072 6.028945 5.628625 15 H 2.721484 2.826031 4.163952 5.113299 5.046380 16 O 1.366833 2.449731 3.700286 4.167578 3.628278 6 7 8 9 10 6 C 0.000000 7 H 3.415242 0.000000 8 H 3.872181 2.459832 0.000000 9 H 3.406765 4.299404 2.487452 0.000000 10 H 2.143508 4.966167 4.300171 2.494210 0.000000 11 H 1.085768 4.300650 4.957650 4.316362 2.490831 12 C 3.648096 2.546725 4.883356 6.118261 5.757627 13 H 4.025695 2.342696 4.681813 6.134336 6.037387 14 H 4.355711 3.630708 5.972630 7.107634 6.499046 15 H 4.025499 2.342751 4.681707 6.134125 6.037144 16 O 2.343471 2.742071 4.588789 5.253393 4.486307 11 12 13 14 15 11 H 0.000000 12 C 3.940651 0.000000 13 H 4.446475 1.098389 0.000000 14 H 4.407058 1.091803 1.785454 0.000000 15 H 4.446279 1.098388 1.788866 1.785459 0.000000 16 O 2.525000 1.417476 2.089267 2.013167 2.089261 16 16 O 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454804 -0.270899 0.000018 2 6 0 -0.032643 1.063616 0.000109 3 6 0 1.336476 1.351584 -0.000122 4 6 0 2.283690 0.330730 -0.000447 5 6 0 1.851906 -1.000636 -0.000541 6 6 0 0.495330 -1.303477 -0.000309 7 1 0 -0.749900 1.876662 0.000347 8 1 0 1.655606 2.390781 -0.000048 9 1 0 3.344356 0.564436 -0.000623 10 1 0 2.578319 -1.809227 -0.000792 11 1 0 0.142614 -2.330357 -0.000373 12 6 0 -2.769211 0.324827 0.000790 13 1 0 -2.711747 0.959939 -0.893519 14 1 0 -3.720941 -0.210191 0.001003 15 1 0 -2.711107 0.959531 0.895346 16 8 0 -1.761459 -0.672005 0.000208 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0368496 1.5596406 1.2000068 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.859454969973 -0.511925719184 0.000034686250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.859454969973 -0.511925719184 0.000034686250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.859454969973 -0.511925719184 0.000034686250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.859454969973 -0.511925719184 0.000034686250 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.061686021867 2.009942363474 0.000205442848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.061686021867 2.009942363474 0.000205442848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.061686021867 2.009942363474 0.000205442848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.061686021867 2.009942363474 0.000205442848 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.525574564807 2.554123092106 -0.000230506389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.525574564807 2.554123092106 -0.000230506389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.525574564807 2.554123092106 -0.000230506389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.525574564807 2.554123092106 -0.000230506389 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.315548357333 0.624988469597 -0.000843831537 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 4.315548357333 0.624988469597 -0.000843831537 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 4.315548357333 0.624988469597 -0.000843831537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.315548357333 0.624988469597 -0.000843831537 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.499595074799 -1.890927654111 -0.001021664801 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 3.499595074799 -1.890927654111 -0.001021664801 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 3.499595074799 -1.890927654111 -0.001021664801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.499595074799 -1.890927654111 -0.001021664801 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.936038457935 -2.463214847933 -0.000583757260 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 0.936038457935 -2.463214847933 -0.000583757260 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 0.936038457935 -2.463214847933 -0.000583757260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.936038457935 -2.463214847933 -0.000583757260 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.417105254382 3.546376502776 0.000655651788 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.417105254382 3.546376502776 0.000655651788 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.128641156785 4.517921331308 -0.000090533618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.128641156785 4.517921331308 -0.000090533618 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.319917374920 1.066628692606 -0.001177206628 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.319917374920 1.066628692606 -0.001177206628 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.872317335298 -3.418943123464 -0.001496273904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.872317335298 -3.418943123464 -0.001496273904 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.269500813535 -4.403736870884 -0.000705639645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.269500813535 -4.403736870884 -0.000705639645 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -5.233049570364 0.613834621375 0.001493270856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -5.233049570364 0.613834621375 0.001493270856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -5.233049570364 0.613834621375 0.001493270856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -5.233049570364 0.613834621375 0.001493270856 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.124459542179 1.814022005872 -1.688507077143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.124459542179 1.814022005872 -1.688507077143 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -7.031558618355 -0.397203738667 0.001895687129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -7.031558618355 -0.397203738667 0.001895687129 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.123249269540 1.813251343851 1.691958708197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.123249269540 1.813251343851 1.691958708197 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.328674919012 -1.269904761917 0.000393105503 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 O16 Shell 46 SP 3 bf 123 - 126 -3.328674919012 -1.269904761917 0.000393105503 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 O16 Shell 47 SP 1 bf 127 - 130 -3.328674919012 -1.269904761917 0.000393105503 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.328674919012 -1.269904761917 0.000393105503 0.8000000000D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 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) 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) 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) = -346.771320830 A.U. after 14 cycles Convg = 0.4679D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 28 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17469 -10.24328 -10.23956 -10.18755 -10.18625 Alpha occ. eigenvalues -- -10.18414 -10.18002 -10.17897 -1.06043 -0.84360 Alpha occ. eigenvalues -- -0.75152 -0.73982 -0.69123 -0.60414 -0.58556 Alpha occ. eigenvalues -- -0.53164 -0.48104 -0.47293 -0.46589 -0.44239 Alpha occ. eigenvalues -- -0.41853 -0.40880 -0.37242 -0.36234 -0.35277 Alpha occ. eigenvalues -- -0.32220 -0.31490 -0.24604 -0.21514 Alpha virt. eigenvalues -- 0.00403 0.01800 0.09140 0.10821 0.13256 Alpha virt. eigenvalues -- 0.14874 0.15679 0.16640 0.16892 0.17367 Alpha virt. eigenvalues -- 0.19110 0.20209 0.25704 0.30465 0.30850 Alpha virt. eigenvalues -- 0.34393 0.36206 0.46880 0.50511 0.52362 Alpha virt. eigenvalues -- 0.52413 0.55500 0.55565 0.58106 0.59661 Alpha virt. eigenvalues -- 0.60393 0.60953 0.61828 0.61899 0.62393 Alpha virt. eigenvalues -- 0.64108 0.66933 0.68579 0.74546 0.76026 Alpha virt. eigenvalues -- 0.83655 0.84313 0.84724 0.85266 0.85874 Alpha virt. eigenvalues -- 0.87018 0.91316 0.92227 0.93968 0.94960 Alpha virt. eigenvalues -- 0.96942 1.02776 1.04870 1.04957 1.09967 Alpha virt. eigenvalues -- 1.10857 1.17746 1.20821 1.25603 1.29178 Alpha virt. eigenvalues -- 1.32737 1.36878 1.42594 1.44499 1.45900 Alpha virt. eigenvalues -- 1.46142 1.49603 1.51728 1.52870 1.68772 Alpha virt. eigenvalues -- 1.76665 1.82189 1.83209 1.87678 1.89762 Alpha virt. eigenvalues -- 1.96179 1.96991 1.98109 2.01794 2.07089 Alpha virt. eigenvalues -- 2.08884 2.10318 2.14149 2.15454 2.15739 Alpha virt. eigenvalues -- 2.23527 2.24311 2.27466 2.31373 2.35421 Alpha virt. eigenvalues -- 2.36998 2.51782 2.54627 2.59441 2.62623 Alpha virt. eigenvalues -- 2.66522 2.67288 2.73231 2.74640 2.78750 Alpha virt. eigenvalues -- 2.88897 2.98859 3.17250 3.42683 4.05287 Alpha virt. eigenvalues -- 4.09510 4.12019 4.20307 4.30701 4.34484 Alpha virt. eigenvalues -- 4.44007 4.74294 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17469 -10.24328 -10.23956 -10.18755 -10.18625 1 1 C 1S -0.00004 0.99295 0.00047 -0.00036 -0.00017 2 2S 0.00011 0.04931 -0.00015 0.00003 0.00008 3 2PX -0.00041 -0.00093 0.00011 -0.00004 -0.00002 4 2PY -0.00020 -0.00020 -0.00014 -0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.01851 -0.00054 -0.00333 -0.00392 7 3PX 0.00403 -0.01014 -0.00267 -0.00152 -0.00192 8 3PY 0.00185 -0.00388 0.00231 -0.00083 0.00020 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00832 0.00017 0.00002 0.00002 11 4YY 0.00005 -0.00888 0.00003 0.00004 0.00002 12 4ZZ -0.00008 -0.00934 -0.00006 0.00002 0.00003 13 4XY 0.00008 0.00025 0.00007 0.00001 -0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00420 0.00000 0.07785 -0.00259 17 2S 0.00022 -0.00065 0.00009 0.00325 -0.00034 18 2PX 0.00007 -0.00006 0.00012 -0.00037 -0.00002 19 2PY 0.00003 0.00029 0.00005 -0.00005 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00284 0.01292 -0.00188 0.00759 0.00296 22 3PX -0.00169 0.00416 -0.00018 0.00354 0.00157 23 3PY 0.00148 -0.00605 0.00016 -0.00176 -0.00131 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00006 -0.00030 -0.00008 -0.00114 0.00003 26 4YY -0.00008 -0.00039 0.00001 -0.00099 0.00002 27 4ZZ 0.00005 -0.00033 -0.00001 -0.00097 -0.00006 28 4XY -0.00001 -0.00015 -0.00007 -0.00010 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00007 -0.00004 0.98917 -0.00715 32 2S -0.00005 0.00021 -0.00014 0.04949 -0.00029 33 2PX -0.00007 0.00013 -0.00002 -0.00011 -0.00004 34 2PY -0.00002 0.00006 0.00004 -0.00018 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00178 -0.00724 0.00084 -0.01848 -0.00368 37 3PX -0.00056 0.00151 -0.00060 0.00137 0.00079 38 3PY -0.00070 0.00342 -0.00050 0.00425 0.00195 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00002 0.00004 -0.00914 0.00009 41 4YY 0.00000 0.00005 -0.00002 -0.00924 0.00014 42 4ZZ 0.00000 0.00004 -0.00007 -0.00948 0.00009 43 4XY 0.00001 0.00003 0.00002 -0.00006 -0.00002 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 0.00001 -0.00014 -0.00001 0.03239 0.03582 47 2S 0.00008 -0.00038 -0.00002 0.00096 0.00116 48 2PX -0.00002 0.00007 0.00003 0.00027 0.00016 49 2PY -0.00003 0.00004 -0.00006 -0.00020 0.00029 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00091 0.00538 0.00022 0.00785 0.00789 52 3PX 0.00056 -0.00343 -0.00008 -0.00414 -0.00350 53 3PY 0.00025 -0.00074 0.00006 0.00061 -0.00235 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00001 -0.00003 -0.00001 -0.00057 -0.00055 56 4YY -0.00002 0.00002 0.00001 -0.00069 -0.00078 57 4ZZ 0.00004 -0.00015 -0.00001 -0.00053 -0.00056 58 4XY 0.00001 -0.00002 0.00001 0.00011 -0.00002 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 0.00001 0.00005 0.00002 0.00621 0.99108 62 2S 0.00004 0.00014 0.00007 0.00038 0.04962 63 2PX -0.00006 0.00011 0.00007 -0.00001 -0.00017 64 2PY 0.00002 -0.00003 0.00003 -0.00006 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00078 -0.00666 -0.00121 -0.00385 -0.01873 67 3PX -0.00004 0.00241 0.00069 0.00152 0.00313 68 3PY 0.00033 -0.00218 -0.00040 -0.00141 -0.00346 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 0.00008 -0.00004 -0.00004 -0.00919 71 4YY 0.00003 0.00001 0.00002 0.00002 -0.00921 72 4ZZ 0.00004 0.00001 0.00001 -0.00004 -0.00950 73 4XY 0.00002 -0.00002 0.00000 -0.00001 0.00009 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 0.00001 0.00383 -0.00004 -0.00027 0.04528 77 2S 0.00015 -0.00054 -0.00021 -0.00022 0.00159 78 2PX -0.00002 0.00014 -0.00011 -0.00001 -0.00035 79 2PY 0.00001 -0.00027 0.00001 -0.00005 -0.00012 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00073 0.01033 0.00360 0.00290 0.00835 82 3PX -0.00042 0.00168 0.00004 0.00095 0.00241 83 3PY -0.00131 0.00631 0.00179 0.00172 0.00335 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 -0.00048 0.00004 0.00001 -0.00086 86 4YY -0.00009 -0.00022 0.00000 -0.00001 -0.00065 87 4ZZ 0.00002 -0.00030 -0.00007 -0.00008 -0.00066 88 4XY 0.00002 0.00013 -0.00001 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00009 0.00019 0.00003 0.00001 0.00007 92 2S -0.00069 0.00168 0.00015 0.00076 0.00055 93 8 H 1S 0.00001 -0.00007 0.00002 -0.00046 -0.00005 94 2S 0.00013 -0.00063 0.00022 0.00099 -0.00038 95 9 H 1S -0.00002 0.00011 0.00000 0.00003 0.00002 96 2S -0.00017 0.00091 0.00002 0.00086 0.00086 97 10 H 1S 0.00001 -0.00005 -0.00002 -0.00006 -0.00047 98 2S 0.00000 -0.00050 -0.00015 -0.00034 0.00094 99 11 H 1S 0.00000 0.00017 0.00005 0.00007 0.00001 100 2S -0.00066 0.00170 0.00039 0.00051 0.00082 101 12 C 1S 0.00001 -0.00049 0.99293 0.00000 0.00000 102 2S 0.00021 -0.00015 0.04932 -0.00007 0.00001 103 2PX 0.00025 0.00002 0.00078 -0.00004 0.00001 104 2PY -0.00033 -0.00001 -0.00052 -0.00003 -0.00003 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00171 -0.00007 -0.01394 0.00026 0.00008 107 3PX -0.00046 0.00046 -0.00062 0.00027 0.00000 108 3PY 0.00070 0.00049 -0.00052 0.00011 -0.00003 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00018 0.00016 -0.00895 -0.00001 0.00000 111 4YY 0.00025 -0.00010 -0.00895 -0.00001 0.00002 112 4ZZ 0.00002 0.00005 -0.00911 -0.00003 0.00000 113 4XY -0.00023 -0.00005 -0.00013 0.00000 -0.00001 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00006 -0.00008 -0.00004 -0.00003 0.00000 117 2S 0.00006 -0.00012 0.00267 -0.00006 -0.00002 118 14 H 1S 0.00012 0.00009 -0.00021 0.00001 -0.00001 119 2S 0.00011 0.00020 0.00214 0.00013 -0.00001 120 15 H 1S 0.00006 -0.00008 -0.00004 -0.00003 0.00000 121 2S 0.00006 -0.00012 0.00267 -0.00006 -0.00002 122 16 O 1S 0.99263 0.00014 -0.00007 0.00000 -0.00001 123 2S 0.02547 0.00109 0.00007 0.00000 -0.00003 124 2PX 0.00018 0.00005 0.00005 -0.00001 -0.00003 125 2PY 0.00094 -0.00001 0.00004 -0.00001 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.01509 -0.00607 0.00070 -0.00025 -0.00003 128 3PX 0.00104 -0.00307 -0.00018 0.00008 0.00026 129 3PY 0.00026 -0.00079 -0.00083 0.00005 -0.00019 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00843 -0.00039 -0.00039 0.00002 0.00002 132 4YY -0.00850 0.00056 -0.00041 0.00000 -0.00006 133 4ZZ -0.00838 0.00084 0.00014 -0.00002 -0.00004 134 4XY 0.00009 -0.00036 0.00034 0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18414 -10.18002 -10.17897 -1.06043 -0.84360 1 1 C 1S -0.00470 -0.00431 -0.00005 -0.07750 -0.08440 2 2S -0.00088 -0.00085 -0.00031 0.14508 0.16714 3 2PX -0.00011 -0.00027 -0.00002 -0.10586 0.08350 4 2PY -0.00034 0.00027 0.00000 -0.02610 0.01486 5 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 6 3S 0.00938 0.00948 0.00466 0.04274 0.10253 7 3PX 0.00368 0.00444 0.00293 0.06615 0.03228 8 3PY 0.00362 -0.00136 0.00084 0.02243 0.01607 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 10 4XX -0.00026 -0.00028 -0.00006 0.01524 -0.00381 11 4YY -0.00048 -0.00041 -0.00002 -0.00905 0.00458 12 4ZZ -0.00018 -0.00018 -0.00011 -0.01271 -0.00954 13 4XY -0.00005 0.00010 -0.00001 0.00721 -0.00148 14 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.98974 0.00023 0.00179 -0.01512 -0.09173 17 2S 0.04982 0.00007 0.00026 0.02983 0.17546 18 2PX 0.00012 -0.00002 -0.00002 -0.01154 0.04445 19 2PY -0.00027 0.00002 0.00000 -0.01853 -0.04354 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.02069 -0.00355 -0.00520 -0.02306 0.09725 22 3PX -0.00322 -0.00166 -0.00207 -0.03674 -0.00032 23 3PY 0.00441 0.00168 0.00230 0.01224 0.00391 24 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 4XX -0.00917 0.00004 0.00009 0.00077 0.00300 26 4YY -0.00917 0.00010 0.00002 0.00318 0.00285 27 4ZZ -0.00948 0.00002 0.00004 -0.00151 -0.01032 28 4XY 0.00009 0.00001 0.00000 0.00349 -0.00048 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 -0.07824 0.00085 -0.03286 -0.00276 -0.09423 32 2S -0.00457 -0.00018 -0.00232 0.00517 0.18017 33 2PX 0.00031 0.00003 -0.00019 -0.00379 -0.01878 34 2PY 0.00015 0.00002 0.00030 -0.00300 -0.05677 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01031 0.00373 0.01010 0.03339 0.12047 37 3PX -0.00258 -0.00061 0.00009 -0.01195 -0.00379 38 3PY -0.00404 -0.00216 -0.00484 -0.00437 -0.00964 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00028 -0.00001 -0.00007 0.00058 0.00307 41 4YY 0.00051 -0.00002 0.00000 0.00005 0.00306 42 4ZZ 0.00054 -0.00009 0.00010 -0.00020 -0.01080 43 4XY 0.00000 -0.00002 0.00013 0.00039 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 131 4XX -0.00021 -0.00063 0.00192 0.00000 0.00000 132 4YY -0.00030 -0.00040 -0.00602 0.00000 0.00000 133 4ZZ 0.00007 -0.00039 -0.00613 0.00000 0.00000 134 4XY 0.00007 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00009 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.81293 127 3S 0.00000 0.75814 128 3PX 0.00000 0.00000 0.15184 129 3PY 0.00000 0.00000 0.00000 0.28288 130 3PZ 0.28883 0.00000 0.00000 0.00000 0.41166 131 4XX 0.00000 0.00163 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01399 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00820 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00119 132 4YY -0.00012 0.00256 133 4ZZ -0.00002 -0.00002 0.00061 134 4XY 0.00000 0.00000 0.00000 0.00153 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00056 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 136 4YZ 0.00125 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.71893 3 2PX 0.64247 4 2PY 0.79239 5 2PZ 0.58917 6 3S 0.39005 7 3PX 0.03209 8 3PY 0.06822 9 3PZ 0.37079 10 4XX 0.00881 11 4YY 0.00236 12 4ZZ -0.02601 13 4XY 0.02249 14 4XZ 0.01469 15 4YZ 0.00769 16 2 C 1S 1.99183 17 2S 0.70278 18 2PX 0.75534 19 2PY 0.74077 20 2PZ 0.60255 21 3S 0.50231 22 3PX 0.22198 23 3PY 0.19476 24 3PZ 0.47430 25 4XX 0.00547 26 4YY 0.00670 27 4ZZ -0.02448 28 4XY 0.01377 29 4XZ 0.00408 30 4YZ 0.00376 31 3 C 1S 1.99189 32 2S 0.71137 33 2PX 0.75712 34 2PY 0.75361 35 2PZ 0.56042 36 3S 0.52008 37 3PX 0.18050 38 3PY 0.22818 39 3PZ 0.42368 40 4XX 0.00120 41 4YY 0.01292 42 4ZZ -0.02469 43 4XY 0.01143 44 4XZ 0.00671 45 4YZ 0.00232 46 4 C 1S 1.99185 47 2S 0.70696 48 2PX 0.74745 49 2PY 0.75451 50 2PZ 0.58305 51 3S 0.50734 52 3PX 0.21447 53 3PY 0.17543 54 3PZ 0.44332 55 4XX 0.01389 56 4YY 0.00049 57 4ZZ -0.02432 58 4XY 0.01136 59 4XZ 0.00219 60 4YZ 0.00567 61 5 C 1S 1.99189 62 2S 0.71140 63 2PX 0.75626 64 2PY 0.75743 65 2PZ 0.55897 66 3S 0.52080 67 3PX 0.20591 68 3PY 0.19609 69 3PZ 0.42433 70 4XX 0.00482 71 4YY 0.00623 72 4ZZ -0.02466 73 4XY 0.01457 74 4XZ 0.00486 75 4YZ 0.00414 76 6 C 1S 1.99186 77 2S 0.70679 78 2PX 0.75996 79 2PY 0.74353 80 2PZ 0.59148 81 3S 0.51960 82 3PX 0.19251 83 3PY 0.20943 84 3PZ 0.44756 85 4XX 0.00163 86 4YY 0.01051 87 4ZZ -0.02436 88 4XY 0.01311 89 4XZ 0.00552 90 4YZ 0.00236 91 7 H 1S 0.53323 92 2S 0.33760 93 8 H 1S 0.53390 94 2S 0.33801 95 9 H 1S 0.53342 96 2S 0.34216 97 10 H 1S 0.53374 98 2S 0.33708 99 11 H 1S 0.53005 100 2S 0.33381 101 12 C 1S 1.99180 102 2S 0.68791 103 2PX 0.65280 104 2PY 0.67237 105 2PZ 0.74896 106 3S 0.57859 107 3PX 0.24578 108 3PY 0.25191 109 3PZ 0.33114 110 4XX 0.00684 111 4YY 0.00160 112 4ZZ 0.00493 113 4XY 0.01749 114 4XZ 0.00427 115 4YZ 0.01771 116 13 H 1S 0.53171 117 2S 0.31730 118 14 H 1S 0.53155 119 2S 0.29980 120 15 H 1S 0.53171 121 2S 0.31730 122 16 O 1S 1.99216 123 2S 0.89010 124 2PX 0.82245 125 2PY 0.98959 126 2PZ 1.11731 127 3S 1.02433 128 3PX 0.39682 129 3PY 0.57663 130 3PZ 0.68672 131 4XX 0.01371 132 4YY -0.00674 133 4ZZ -0.01549 134 4XY 0.01061 135 4XZ 0.00503 136 4YZ 0.00329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503914 0.477743 0.001616 -0.039318 -0.012656 0.541409 2 C 0.477743 5.095739 0.502952 -0.037149 -0.040167 -0.071539 3 C 0.001616 0.502952 4.856426 0.558221 -0.026204 -0.037755 4 C -0.039318 -0.037149 0.558221 4.863876 0.541649 -0.037859 5 C -0.012656 -0.040167 -0.026204 0.541649 4.848874 0.541836 6 C 0.541409 -0.071539 -0.037755 -0.037859 0.541836 4.971469 7 H -0.046920 0.353733 -0.040796 0.004497 0.000497 0.004663 8 H 0.003193 -0.039961 0.356619 -0.041633 0.004701 0.000777 9 H 0.000617 0.005061 -0.043154 0.360021 -0.043599 0.004612 10 H 0.004314 0.000505 0.005010 -0.043865 0.358735 -0.041312 11 H -0.037783 0.007567 -0.000001 0.005044 -0.043551 0.345287 12 C -0.042932 -0.006567 0.000283 0.000006 -0.000134 0.004220 13 H -0.004329 0.004703 -0.000154 -0.000007 0.000000 0.000045 14 H 0.003213 0.000257 0.000001 0.000000 0.000003 -0.000117 15 H -0.004329 0.004707 -0.000154 -0.000007 0.000000 0.000046 16 O 0.278416 -0.061670 0.003831 0.000191 0.003059 -0.054283 7 8 9 10 11 12 1 C -0.046920 0.003193 0.000617 0.004314 -0.037783 -0.042932 2 C 0.353733 -0.039961 0.005061 0.000505 0.007567 -0.006567 3 C -0.040796 0.356619 -0.043154 0.005010 -0.000001 0.000283 4 C 0.004497 -0.041633 0.360021 -0.043865 0.005044 0.000006 5 C 0.000497 0.004701 -0.043599 0.358735 -0.043551 -0.000134 6 C 0.004663 0.000777 0.004612 -0.041312 0.345287 0.004220 7 H 0.599641 -0.005877 -0.000171 0.000015 -0.000162 0.006228 8 H -0.005877 0.599916 -0.005582 -0.000202 0.000015 -0.000008 9 H -0.000171 -0.005582 0.603483 -0.005551 -0.000154 0.000000 10 H 0.000015 -0.000202 -0.005551 0.599723 -0.006500 0.000003 11 H -0.000162 0.000015 -0.000154 -0.006500 0.594300 -0.000214 12 C 0.006228 -0.000008 0.000000 0.000003 -0.000214 4.892509 13 H 0.001784 0.000003 0.000000 0.000000 0.000030 0.362409 14 H -0.000097 0.000000 0.000000 0.000000 -0.000031 0.386195 15 H 0.001783 0.000003 0.000000 0.000000 0.000030 0.362405 16 O -0.007986 -0.000051 0.000002 -0.000060 -0.000014 0.249687 13 14 15 16 1 C -0.004329 0.003213 -0.004329 0.278416 2 C 0.004703 0.000257 0.004707 -0.061670 3 C -0.000154 0.000001 -0.000154 0.003831 4 C -0.000007 0.000000 -0.000007 0.000191 5 C 0.000000 0.000003 0.000000 0.003059 6 C 0.000045 -0.000117 0.000046 -0.054283 7 H 0.001784 -0.000097 0.001783 -0.007986 8 H 0.000003 0.000000 0.000003 -0.000051 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000060 11 H 0.000030 -0.000031 0.000030 -0.000014 12 C 0.362409 0.386195 0.362405 0.249687 13 H 0.602374 -0.032073 -0.050110 -0.035669 14 H -0.032073 0.539790 -0.032068 -0.033725 15 H -0.050110 -0.032068 0.602366 -0.035668 16 O -0.035669 -0.033725 -0.035668 8.200447 Mulliken atomic charges: 1 1 C 0.373833 2 C -0.195916 3 C -0.136740 4 C -0.133667 5 C -0.133045 6 C -0.171499 7 H 0.129167 8 H 0.128087 9 H 0.124415 10 H 0.129186 11 H 0.136135 12 C -0.214089 13 H 0.150994 14 H 0.168651 15 H 0.150996 16 O -0.506508 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373833 2 C -0.066749 3 C -0.008653 4 C -0.009252 5 C -0.003859 6 C -0.035364 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.256553 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.506508 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.593205 2 C -0.163848 3 C 0.072728 4 C -0.125461 5 C 0.076250 6 C -0.142243 7 H 0.035245 8 H 0.011358 9 H 0.015563 10 H 0.012934 11 H 0.039096 12 C 0.549620 13 H -0.049297 14 H -0.013525 15 H -0.049285 16 O -0.862339 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.593205 2 C -0.128604 3 C 0.084086 4 C -0.109897 5 C 0.089184 6 C -0.103147 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.437513 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.862339 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.1661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7665 Y= 1.0618 Z= 0.0006 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9018 YY= -43.9638 ZZ= -50.0073 XY= -2.8526 XZ= -0.0032 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7225 YY= 0.6605 ZZ= -5.3830 XY= -2.8526 XZ= -0.0032 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0948 YYY= -2.0008 ZZZ= 0.0047 XYY= 1.5545 XXY= 3.7997 XXZ= 0.0032 XZZ= -7.3544 YZZ= -0.6846 YYZ= -0.0006 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.1065 YYYY= -304.7308 ZZZZ= -56.8970 XXXY= -2.7865 XXXZ= 0.0690 YYYX= 2.3091 YYYZ= -0.0157 ZZZX= 0.1061 ZZZY= -0.0215 XXYY= -200.4371 XXZZ= -171.2739 YYZZ= -68.9485 XXYZ= -0.0050 YYXZ= 0.0315 ZZXY= -0.1104 N-N= 3.451826853139D+02 E-N=-1.496050749837D+03 KE= 3.434754014900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17469 29.02409 2 (A)--O -10.24328 15.88479 3 (A)--O -10.23956 15.88426 4 (A)--O -10.18755 15.87959 5 (A)--O -10.18625 15.87979 6 (A)--O -10.18414 15.88069 7 (A)--O -10.18002 15.88012 8 (A)--O -10.17897 15.88110 9 (A)--O -1.06043 2.51962 10 (A)--O -0.84360 1.53425 11 (A)--O -0.75152 1.64717 12 (A)--O -0.73982 1.62757 13 (A)--O -0.69123 1.63664 14 (A)--O -0.60414 1.45845 15 (A)--O -0.58556 1.59472 16 (A)--O -0.53164 1.29340 17 (A)--O -0.48104 1.42893 18 (A)--O -0.47293 1.43114 19 (A)--O -0.46589 1.23721 20 (A)--O -0.44239 1.23786 21 (A)--O -0.41853 1.29319 22 (A)--O -0.40880 1.40511 23 (A)--O -0.37242 1.09188 24 (A)--O -0.36234 1.50267 25 (A)--O -0.35277 1.55769 26 (A)--O -0.32220 1.87059 27 (A)--O -0.31490 1.51946 28 (A)--O -0.24604 1.11989 29 (A)--O -0.21514 1.53583 30 (A)--V 0.00403 1.34911 31 (A)--V 0.01800 1.52769 32 (A)--V 0.09140 1.08667 33 (A)--V 0.10821 1.06542 34 (A)--V 0.13256 1.70241 35 (A)--V 0.14874 1.02880 36 (A)--V 0.15679 1.00289 37 (A)--V 0.16640 1.16307 38 (A)--V 0.16892 1.26288 39 (A)--V 0.17367 1.64856 40 (A)--V 0.19110 1.16564 41 (A)--V 0.20209 1.24646 42 (A)--V 0.25704 2.29088 43 (A)--V 0.30465 1.61064 44 (A)--V 0.30850 1.54622 45 (A)--V 0.34393 1.72398 46 (A)--V 0.36206 1.93551 47 (A)--V 0.46880 1.61680 48 (A)--V 0.50511 2.26610 49 (A)--V 0.52362 1.94055 50 (A)--V 0.52413 2.34076 51 (A)--V 0.55500 1.79843 52 (A)--V 0.55565 1.73292 53 (A)--V 0.58106 2.50568 54 (A)--V 0.59661 2.26748 55 (A)--V 0.60393 2.04420 56 (A)--V 0.60953 2.55964 57 (A)--V 0.61828 2.00625 58 (A)--V 0.61899 2.06590 59 (A)--V 0.62393 2.13023 60 (A)--V 0.64108 2.32044 61 (A)--V 0.66933 2.21926 62 (A)--V 0.68579 2.19105 63 (A)--V 0.74546 2.32163 64 (A)--V 0.76026 2.19525 65 (A)--V 0.83655 2.78724 66 (A)--V 0.84313 2.78039 67 (A)--V 0.84724 2.77277 68 (A)--V 0.85266 2.56653 69 (A)--V 0.85874 2.54734 70 (A)--V 0.87018 2.57881 71 (A)--V 0.91316 2.61349 72 (A)--V 0.92227 2.55259 73 (A)--V 0.93968 2.60735 74 (A)--V 0.94960 2.71380 75 (A)--V 0.96942 2.34662 76 (A)--V 1.02776 2.49466 77 (A)--V 1.04870 3.40169 78 (A)--V 1.04957 2.43341 79 (A)--V 1.09967 2.20748 80 (A)--V 1.10857 2.45387 81 (A)--V 1.17746 2.39223 82 (A)--V 1.20821 2.39616 83 (A)--V 1.25603 2.40162 84 (A)--V 1.29178 2.45662 85 (A)--V 1.32737 2.88212 86 (A)--V 1.36878 2.53099 87 (A)--V 1.42594 2.59875 88 (A)--V 1.44499 2.60216 89 (A)--V 1.45900 2.59915 90 (A)--V 1.46142 2.57190 91 (A)--V 1.49603 2.66978 92 (A)--V 1.51728 2.68889 93 (A)--V 1.52870 2.68187 94 (A)--V 1.68772 2.92921 95 (A)--V 1.76665 3.03101 96 (A)--V 1.82189 3.16045 97 (A)--V 1.83209 3.29113 98 (A)--V 1.87678 3.10248 99 (A)--V 1.89762 3.14487 100 (A)--V 1.96179 3.14596 101 (A)--V 1.96991 3.56364 102 (A)--V 1.98109 3.49660 103 (A)--V 2.01794 3.57188 104 (A)--V 2.07089 3.74408 105 (A)--V 2.08884 3.85550 106 (A)--V 2.10318 3.38577 107 (A)--V 2.14149 3.56945 108 (A)--V 2.15454 3.36718 109 (A)--V 2.15739 3.56794 110 (A)--V 2.23527 3.44968 111 (A)--V 2.24311 3.67440 112 (A)--V 2.27466 3.53428 113 (A)--V 2.31373 3.55947 114 (A)--V 2.35421 3.84936 115 (A)--V 2.36998 3.62149 116 (A)--V 2.51782 4.13034 117 (A)--V 2.54627 3.82260 118 (A)--V 2.59441 4.06042 119 (A)--V 2.62623 4.37912 120 (A)--V 2.66522 4.47946 121 (A)--V 2.67288 3.95247 122 (A)--V 2.73231 4.52332 123 (A)--V 2.74640 4.49887 124 (A)--V 2.78750 4.47279 125 (A)--V 2.88897 4.71426 126 (A)--V 2.98859 4.80475 127 (A)--V 3.17250 5.01926 128 (A)--V 3.42683 5.26029 129 (A)--V 4.05287 10.42650 130 (A)--V 4.09510 10.20801 131 (A)--V 4.12019 10.19694 132 (A)--V 4.20307 10.26038 133 (A)--V 4.30701 10.51147 134 (A)--V 4.34484 10.29069 135 (A)--V 4.44007 10.57665 136 (A)--V 4.74294 10.55904 Total kinetic energy from orbitals= 3.434754014900D+02 Exact polarizability: 101.894 -0.850 80.099 -0.015 0.006 32.949 Approx polarizability: 152.091 2.228 135.515 -0.021 0.012 47.995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034430 0.000145130 0.000001624 2 6 0.000040710 0.000014633 -0.000000393 3 6 -0.000007265 -0.000053592 0.000000100 4 6 -0.000055414 0.000015920 -0.000000137 5 6 0.000118484 0.000009620 -0.000000097 6 6 -0.000090987 -0.000139347 0.000000338 7 1 -0.000057943 -0.000007746 -0.000000386 8 1 0.000001374 0.000027687 0.000000016 9 1 0.000017218 -0.000017557 0.000000061 10 1 0.000015999 0.000001975 -0.000000020 11 1 0.000055527 0.000009831 0.000000039 12 6 0.000080291 -0.000073820 0.000001787 13 1 -0.000029569 0.000008599 -0.000005644 14 1 0.000019246 0.000082747 0.000000050 15 1 -0.000029547 0.000008305 0.000005049 16 8 -0.000112555 -0.000032384 -0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145130 RMS 0.000048993 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000034( 1) 0.000145( 17) 0.000002( 33) 2 C 0.000041( 2) 0.000015( 18) 0.000000( 34) 3 C -0.000007( 3) -0.000054( 19) 0.000000( 35) 4 C -0.000055( 4) 0.000016( 20) 0.000000( 36) 5 C 0.000118( 5) 0.000010( 21) 0.000000( 37) 6 C -0.000091( 6) -0.000139( 22) 0.000000( 38) 7 H -0.000058( 7) -0.000008( 23) 0.000000( 39) 8 H 0.000001( 8) 0.000028( 24) 0.000000( 40) 9 H 0.000017( 9) -0.000018( 25) 0.000000( 41) 10 H 0.000016( 10) 0.000002( 26) 0.000000( 42) 11 H 0.000056( 11) 0.000010( 27) 0.000000( 43) 12 C 0.000080( 12) -0.000074( 28) 0.000002( 44) 13 H -0.000030( 13) 0.000009( 29) -0.000006( 45) 14 H 0.000019( 14) 0.000083( 30) 0.000000( 46) 15 H -0.000030( 15) 0.000008( 31) 0.000005( 47) 16 O -0.000113( 16) -0.000032( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000145130 RMS 0.000048993 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.772072820 A.U. after 10 cycles Convg = 0.3600D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17215 -10.24416 -10.23290 -10.19048 -10.18972 Alpha occ. eigenvalues -- -10.18527 -10.18280 -10.18188 -1.05777 -0.84575 Alpha occ. eigenvalues -- -0.75144 -0.74189 -0.68909 -0.60609 -0.58626 Alpha occ. eigenvalues -- -0.53139 -0.48245 -0.47218 -0.46105 -0.44413 Alpha occ. eigenvalues -- -0.42028 -0.40732 -0.37215 -0.36445 -0.35387 Alpha occ. eigenvalues -- -0.32111 -0.31458 -0.24844 -0.21604 Alpha virt. eigenvalues -- 0.00163 0.01578 0.08955 0.11327 0.13427 Alpha virt. eigenvalues -- 0.14632 0.16397 0.16798 0.16851 0.17608 Alpha virt. eigenvalues -- 0.18506 0.20206 0.25679 0.30315 0.30567 Alpha virt. eigenvalues -- 0.34197 0.36039 0.46793 0.50700 0.52253 Alpha virt. eigenvalues -- 0.52441 0.55390 0.55900 0.57990 0.59455 Alpha virt. eigenvalues -- 0.60145 0.60857 0.61403 0.61727 0.62080 Alpha virt. eigenvalues -- 0.64078 0.66715 0.68363 0.74999 0.75874 Alpha virt. eigenvalues -- 0.83487 0.83921 0.84837 0.85429 0.86482 Alpha virt. eigenvalues -- 0.86837 0.91179 0.92062 0.94338 0.94758 Alpha virt. eigenvalues -- 0.96888 1.02852 1.04938 1.05163 1.09817 Alpha virt. eigenvalues -- 1.10702 1.17484 1.20736 1.25399 1.29432 Alpha virt. eigenvalues -- 1.32756 1.36969 1.42529 1.44328 1.45817 Alpha virt. eigenvalues -- 1.45945 1.49301 1.51473 1.53095 1.68974 Alpha virt. eigenvalues -- 1.76567 1.82083 1.83117 1.87673 1.89607 Alpha virt. eigenvalues -- 1.96197 1.96764 1.97879 2.01892 2.07041 Alpha virt. eigenvalues -- 2.09055 2.10651 2.14073 2.15334 2.15586 Alpha virt. eigenvalues -- 2.23441 2.24603 2.27393 2.31134 2.35674 Alpha virt. eigenvalues -- 2.37054 2.51703 2.54741 2.59191 2.62612 Alpha virt. eigenvalues -- 2.66431 2.67110 2.73006 2.74430 2.78645 Alpha virt. eigenvalues -- 2.88705 2.98929 3.17226 3.42474 4.05437 Alpha virt. eigenvalues -- 4.09200 4.11781 4.20478 4.30839 4.34435 Alpha virt. eigenvalues -- 4.43849 4.74133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.496649 0.476036 0.001750 -0.038984 -0.012766 0.540814 2 C 0.476036 5.095784 0.502802 -0.037284 -0.040039 -0.072407 3 C 0.001750 0.502802 4.857924 0.557924 -0.025803 -0.037643 4 C -0.038984 -0.037284 0.557924 4.869587 0.541333 -0.037792 5 C -0.012766 -0.040039 -0.025803 0.541333 4.852610 0.541386 6 C 0.540814 -0.072407 -0.037643 -0.037792 0.541386 4.973037 7 H -0.045408 0.354528 -0.040947 0.004451 0.000511 0.004663 8 H 0.003174 -0.039315 0.355948 -0.043046 0.004739 0.000772 9 H 0.000601 0.005181 -0.044268 0.358177 -0.045172 0.004724 10 H 0.004333 0.000497 0.005079 -0.045494 0.357424 -0.041388 11 H -0.036048 0.007584 0.000009 0.005006 -0.044117 0.345162 12 C -0.042607 -0.006269 0.000284 0.000005 -0.000135 0.004183 13 H -0.004689 0.004652 -0.000147 -0.000007 0.000001 0.000039 14 H 0.003203 0.000236 0.000001 0.000000 0.000003 -0.000117 15 H -0.004689 0.004655 -0.000147 -0.000007 0.000001 0.000040 16 O 0.282029 -0.061508 0.003831 0.000204 0.003081 -0.054458 7 8 9 10 11 12 1 C -0.045408 0.003174 0.000601 0.004333 -0.036048 -0.042607 2 C 0.354528 -0.039315 0.005181 0.000497 0.007584 -0.006269 3 C -0.040947 0.355948 -0.044268 0.005079 0.000009 0.000284 4 C 0.004451 -0.043046 0.358177 -0.045494 0.005006 0.000005 5 C 0.000511 0.004739 -0.045172 0.357424 -0.044117 -0.000135 6 C 0.004663 0.000772 0.004724 -0.041388 0.345162 0.004183 7 H 0.591296 -0.005842 -0.000173 0.000015 -0.000159 0.006359 8 H -0.005842 0.605454 -0.005753 -0.000206 0.000015 -0.000008 9 H -0.000173 -0.005753 0.620173 -0.005761 -0.000156 0.000000 10 H 0.000015 -0.000206 -0.005761 0.611116 -0.006541 0.000003 11 H -0.000159 0.000015 -0.000156 -0.006541 0.590387 -0.000206 12 C 0.006359 -0.000008 0.000000 0.000003 -0.000206 4.897338 13 H 0.001832 0.000003 0.000000 0.000000 0.000030 0.362946 14 H -0.000110 0.000000 0.000000 0.000000 -0.000031 0.387411 15 H 0.001831 0.000003 0.000000 0.000000 0.000030 0.362941 16 O -0.007934 -0.000052 0.000002 -0.000061 0.000026 0.246383 13 14 15 16 1 C -0.004689 0.003203 -0.004689 0.282029 2 C 0.004652 0.000236 0.004655 -0.061508 3 C -0.000147 0.000001 -0.000147 0.003831 4 C -0.000007 0.000000 -0.000007 0.000204 5 C 0.000001 0.000003 0.000001 0.003081 6 C 0.000039 -0.000117 0.000040 -0.054458 7 H 0.001832 -0.000110 0.001831 -0.007934 8 H 0.000003 0.000000 0.000003 -0.000052 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000061 11 H 0.000030 -0.000031 0.000030 0.000026 12 C 0.362946 0.387411 0.362941 0.246383 13 H 0.598201 -0.031032 -0.049492 -0.035322 14 H -0.031032 0.526003 -0.031028 -0.033009 15 H -0.049492 -0.031028 0.598201 -0.035322 16 O -0.035322 -0.033009 -0.035322 8.196261 Mulliken atomic charges: 1 1 C 0.376601 2 C -0.195134 3 C -0.136598 4 C -0.134072 5 C -0.133058 6 C -0.171016 7 H 0.135087 8 H 0.124114 9 H 0.112426 10 H 0.120984 11 H 0.139007 12 C -0.218628 13 H 0.152985 14 H 0.178469 15 H 0.152982 16 O -0.504150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.376601 2 C -0.060047 3 C -0.012484 4 C -0.021646 5 C -0.012074 6 C -0.032008 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.265808 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.504150 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.599822 2 C -0.165813 3 C 0.076005 4 C -0.131000 5 C 0.077492 6 C -0.144604 7 H 0.040029 8 H 0.008081 9 H 0.005783 10 H 0.006180 11 H 0.041235 12 C 0.546087 13 H -0.046709 14 H -0.003389 15 H -0.046701 16 O -0.862499 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599822 2 C -0.125784 3 C 0.084086 4 C -0.125217 5 C 0.083672 6 C -0.103369 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.449288 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.862499 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.3048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2566 Y= 1.0656 Z= 0.0007 Tot= 1.6476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0588 YY= -43.9997 ZZ= -50.0009 XY= -2.8765 XZ= -0.0031 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6276 YY= 0.6868 ZZ= -5.3144 XY= -2.8765 XZ= -0.0031 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3557 YYY= -1.9824 ZZZ= 0.0048 XYY= 0.7517 XXY= 3.8058 XXZ= 0.0041 XZZ= -7.6660 YZZ= -0.6637 YYZ= -0.0005 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.4816 YYYY= -305.0455 ZZZZ= -56.8640 XXXY= -2.9721 XXXZ= 0.0686 YYYX= 2.2032 YYYZ= -0.0157 ZZZX= 0.1061 ZZZY= -0.0215 XXYY= -201.2668 XXZZ= -171.3478 YYZZ= -68.9463 XXYZ= -0.0052 YYXZ= 0.0317 ZZXY= -0.1773 N-N= 3.451826853139D+02 E-N=-1.496032726763D+03 KE= 3.434741374985D+02 Exact polarizability: 102.201 -0.766 80.081 -0.015 0.006 32.903 Approx polarizability: 152.800 2.523 135.423 -0.021 0.011 47.934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002739583 -0.000838484 -0.000001326 2 6 0.000495285 0.000644334 0.000000476 3 6 -0.000331829 -0.000112234 -0.000000018 4 6 0.000017976 -0.000122845 0.000000182 5 6 -0.000247286 0.000198414 0.000000205 6 6 0.000482383 -0.000381364 -0.000000481 7 1 -0.000004783 -0.000231050 0.000000318 8 1 -0.000037702 0.000113643 -0.000000034 9 1 0.000236650 0.000097854 -0.000000140 10 1 0.000069387 -0.000173602 -0.000000054 11 1 -0.000072681 0.000140160 -0.000000057 12 6 -0.001633221 0.001091471 -0.000001299 13 1 0.000006561 -0.000274372 0.000038274 14 1 0.000325064 0.000150239 -0.000000147 15 1 0.000006289 -0.000274128 -0.000037674 16 8 0.003427491 -0.000028036 0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427491 RMS 0.000729835 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.770932724 A.U. after 10 cycles Convg = 0.3132D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17732 -10.24625 -10.24241 -10.18464 -10.18302 Alpha occ. eigenvalues -- -10.18281 -10.17817 -10.17517 -1.06315 -0.84152 Alpha occ. eigenvalues -- -0.75207 -0.73773 -0.69312 -0.60224 -0.58501 Alpha occ. eigenvalues -- -0.53200 -0.47956 -0.47409 -0.47089 -0.44083 Alpha occ. eigenvalues -- -0.41724 -0.40933 -0.37290 -0.36104 -0.35115 Alpha occ. eigenvalues -- -0.32274 -0.31506 -0.24366 -0.21416 Alpha virt. eigenvalues -- 0.00641 0.02018 0.09067 0.10444 0.13045 Alpha virt. eigenvalues -- 0.14572 0.15426 0.16052 0.17081 0.17506 Alpha virt. eigenvalues -- 0.19753 0.20284 0.25719 0.30577 0.31177 Alpha virt. eigenvalues -- 0.34582 0.36384 0.46950 0.50275 0.52383 Alpha virt. eigenvalues -- 0.52398 0.55149 0.55743 0.58240 0.59844 Alpha virt. eigenvalues -- 0.60632 0.61067 0.62086 0.62253 0.62726 Alpha virt. eigenvalues -- 0.64143 0.67152 0.68803 0.74085 0.76183 Alpha virt. eigenvalues -- 0.83682 0.84132 0.84680 0.85273 0.85684 Alpha virt. eigenvalues -- 0.87234 0.91392 0.92296 0.93619 0.95268 Alpha virt. eigenvalues -- 0.97022 1.02709 1.04573 1.04970 1.10115 Alpha virt. eigenvalues -- 1.11033 1.18006 1.20911 1.25804 1.28925 Alpha virt. eigenvalues -- 1.32710 1.36776 1.42668 1.44655 1.45976 Alpha virt. eigenvalues -- 1.46342 1.49905 1.51974 1.52676 1.68563 Alpha virt. eigenvalues -- 1.76757 1.82287 1.83298 1.87661 1.89941 Alpha virt. eigenvalues -- 1.96154 1.97216 1.98336 2.01687 2.07056 Alpha virt. eigenvalues -- 2.08787 2.09962 2.14220 2.15587 2.15896 Alpha virt. eigenvalues -- 2.23585 2.24023 2.27555 2.31611 2.35177 Alpha virt. eigenvalues -- 2.36952 2.51854 2.54512 2.59690 2.62624 Alpha virt. eigenvalues -- 2.66615 2.67470 2.73454 2.74848 2.78860 Alpha virt. eigenvalues -- 2.89089 2.98789 3.17273 3.42891 4.05122 Alpha virt. eigenvalues -- 4.09816 4.12257 4.20130 4.30535 4.34570 Alpha virt. eigenvalues -- 4.44168 4.74455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.511743 0.479341 0.001463 -0.039652 -0.012555 0.541854 2 C 0.479341 5.095890 0.503021 -0.037033 -0.040285 -0.070692 3 C 0.001463 0.503021 4.855112 0.558431 -0.026596 -0.037854 4 C -0.039652 -0.037033 0.558431 4.858536 0.541925 -0.037936 5 C -0.012555 -0.040285 -0.026596 0.541925 4.845371 0.542180 6 C 0.541854 -0.070692 -0.037854 -0.037936 0.542180 4.970129 7 H -0.048486 0.352858 -0.040624 0.004543 0.000484 0.004661 8 H 0.003211 -0.040592 0.357258 -0.040243 0.004665 0.000783 9 H 0.000631 0.004946 -0.042068 0.361598 -0.042080 0.004505 10 H 0.004295 0.000513 0.004942 -0.042284 0.359917 -0.041224 11 H -0.039552 0.007549 -0.000009 0.005082 -0.042968 0.345400 12 C -0.043303 -0.006853 0.000283 0.000007 -0.000133 0.004255 13 H -0.003958 0.004761 -0.000162 -0.000007 0.000000 0.000052 14 H 0.003220 0.000279 0.000001 0.000000 0.000003 -0.000118 15 H -0.003957 0.004764 -0.000162 -0.000007 0.000000 0.000052 16 O 0.274737 -0.061827 0.003829 0.000179 0.003036 -0.054097 7 8 9 10 11 12 1 C -0.048486 0.003211 0.000631 0.004295 -0.039552 -0.043303 2 C 0.352858 -0.040592 0.004946 0.000513 0.007549 -0.006853 3 C -0.040624 0.357258 -0.042068 0.004942 -0.000009 0.000283 4 C 0.004543 -0.040243 0.361598 -0.042284 0.005082 0.000007 5 C 0.000484 0.004665 -0.042080 0.359917 -0.042968 -0.000133 6 C 0.004661 0.000783 0.004505 -0.041224 0.345400 0.004255 7 H 0.608128 -0.005914 -0.000170 0.000015 -0.000165 0.006112 8 H -0.005914 0.594437 -0.005417 -0.000198 0.000015 -0.000009 9 H -0.000170 -0.005417 0.587333 -0.005350 -0.000152 0.000000 10 H 0.000015 -0.000198 -0.005350 0.588581 -0.006461 0.000003 11 H -0.000165 0.000015 -0.000152 -0.006461 0.598246 -0.000222 12 C 0.006112 -0.000009 0.000000 0.000003 -0.000222 4.888138 13 H 0.001738 0.000003 0.000000 0.000000 0.000030 0.361816 14 H -0.000082 0.000000 0.000000 0.000000 -0.000031 0.384729 15 H 0.001737 0.000003 0.000000 0.000000 0.000030 0.361814 16 O -0.008040 -0.000051 0.000002 -0.000059 -0.000053 0.252920 13 14 15 16 1 C -0.003958 0.003220 -0.003957 0.274737 2 C 0.004761 0.000279 0.004764 -0.061827 3 C -0.000162 0.000001 -0.000162 0.003829 4 C -0.000007 0.000000 -0.000007 0.000179 5 C 0.000000 0.000003 0.000000 0.003036 6 C 0.000052 -0.000118 0.000052 -0.054097 7 H 0.001738 -0.000082 0.001737 -0.008040 8 H 0.000003 0.000000 0.000003 -0.000051 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000059 11 H 0.000030 -0.000031 0.000030 -0.000053 12 C 0.361816 0.384729 0.361814 0.252920 13 H 0.606622 -0.033132 -0.050767 -0.036018 14 H -0.033132 0.553963 -0.033126 -0.034447 15 H -0.050767 -0.033126 0.606607 -0.036017 16 O -0.036018 -0.034447 -0.036017 8.204598 Mulliken atomic charges: 1 1 C 0.370970 2 C -0.196642 3 C -0.136866 4 C -0.133139 5 C -0.132963 6 C -0.171950 7 H 0.123205 8 H 0.132049 9 H 0.136223 10 H 0.137310 11 H 0.133259 12 C -0.209555 13 H 0.149021 14 H 0.158739 15 H 0.149028 16 O -0.508691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.370970 2 C -0.073436 3 C -0.004817 4 C 0.003084 5 C 0.004347 6 C -0.038690 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.247234 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.508691 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.586339 2 C -0.161894 3 C 0.069528 4 C -0.119974 5 C 0.075068 6 C -0.139939 7 H 0.030371 8 H 0.014664 9 H 0.025232 10 H 0.019668 11 H 0.037016 12 C 0.553054 13 H -0.051842 14 H -0.023754 15 H -0.051825 16 O -0.861712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586339 2 C -0.131523 3 C 0.084191 4 C -0.094743 5 C 0.094736 6 C -0.102922 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.425633 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.861712 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2777 Y= 1.0575 Z= 0.0005 Tot= 1.0933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7524 YY= -43.9293 ZZ= -50.0146 XY= -2.8285 XZ= -0.0032 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8130 YY= 0.6362 ZZ= -5.4491 XY= -2.8285 XZ= -0.0032 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8449 YYY= -2.0201 ZZZ= 0.0045 XYY= 2.3544 XXY= 3.7933 XXZ= 0.0023 XZZ= -7.0436 YZZ= -0.7060 YYZ= -0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.9205 YYYY= -304.4287 ZZZZ= -56.9320 XXXY= -2.6128 XXXZ= 0.0694 YYYX= 2.4204 YYYZ= -0.0156 ZZZX= 0.1060 ZZZY= -0.0215 XXYY= -199.6241 XXZZ= -171.2071 YYZZ= -68.9526 XXYZ= -0.0047 YYXZ= 0.0313 ZZXY= -0.0431 N-N= 3.451826853139D+02 E-N=-1.496068022390D+03 KE= 3.434766867819D+02 Exact polarizability: 101.631 -0.937 80.112 -0.015 0.006 32.994 Approx polarizability: 151.466 1.938 135.613 -0.021 0.012 48.060 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003006836 0.000800709 -0.000001923 2 6 -0.000428719 -0.000549751 0.000000311 3 6 0.000206568 0.000138112 -0.000000175 4 6 -0.000006304 0.000010543 0.000000096 5 6 0.000326267 0.000010229 -0.000000008 6 6 -0.000789271 0.000275951 -0.000000202 7 1 -0.000058758 0.000133543 0.000000455 8 1 0.000096739 -0.000122750 0.000000002 9 1 -0.000218392 -0.000048151 0.000000013 10 1 -0.000037497 0.000191122 0.000000091 11 1 0.000121309 -0.000043865 -0.000000021 12 6 0.001545475 -0.000882471 -0.000002270 13 1 -0.000009336 0.000215220 -0.000033993 14 1 -0.000194248 -0.000173190 0.000000051 15 1 -0.000009593 0.000215184 0.000034575 16 8 -0.003551076 -0.000170436 0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551076 RMS 0.000752155 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.770674463 A.U. after 10 cycles Convg = 0.3175D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17455 -10.24332 -10.24066 -10.18919 -10.18547 Alpha occ. eigenvalues -- -10.18524 -10.17956 -10.17881 -1.06030 -0.84383 Alpha occ. eigenvalues -- -0.75191 -0.73997 -0.69196 -0.60432 -0.58599 Alpha occ. eigenvalues -- -0.53217 -0.48128 -0.47315 -0.46664 -0.44284 Alpha occ. eigenvalues -- -0.41879 -0.40907 -0.37278 -0.36243 -0.35281 Alpha occ. eigenvalues -- -0.32226 -0.31529 -0.24618 -0.21530 Alpha virt. eigenvalues -- 0.00384 0.01775 0.08949 0.10705 0.13155 Alpha virt. eigenvalues -- 0.14817 0.15666 0.16418 0.16985 0.17319 Alpha virt. eigenvalues -- 0.19178 0.20028 0.25646 0.30519 0.30793 Alpha virt. eigenvalues -- 0.34416 0.36124 0.46846 0.50490 0.52330 Alpha virt. eigenvalues -- 0.52378 0.55474 0.55549 0.58043 0.59635 Alpha virt. eigenvalues -- 0.60375 0.60948 0.61727 0.61876 0.62430 Alpha virt. eigenvalues -- 0.64083 0.66915 0.68536 0.74484 0.76035 Alpha virt. eigenvalues -- 0.83385 0.84472 0.84697 0.85212 0.85661 Alpha virt. eigenvalues -- 0.87046 0.91375 0.92207 0.93901 0.94875 Alpha virt. eigenvalues -- 0.96948 1.02708 1.04890 1.04935 1.09919 Alpha virt. eigenvalues -- 1.10858 1.17725 1.20832 1.25587 1.29112 Alpha virt. eigenvalues -- 1.32770 1.36875 1.42580 1.44473 1.45889 Alpha virt. eigenvalues -- 1.46138 1.49580 1.51708 1.52844 1.68728 Alpha virt. eigenvalues -- 1.76633 1.82176 1.83237 1.87703 1.89742 Alpha virt. eigenvalues -- 1.96175 1.96967 1.98083 2.01749 2.07060 Alpha virt. eigenvalues -- 2.08853 2.10283 2.14111 2.15421 2.15691 Alpha virt. eigenvalues -- 2.23461 2.24259 2.27441 2.31358 2.35419 Alpha virt. eigenvalues -- 2.36977 2.51735 2.54626 2.59402 2.62605 Alpha virt. eigenvalues -- 2.66530 2.67271 2.73218 2.74621 2.78734 Alpha virt. eigenvalues -- 2.88858 2.98871 3.17251 3.42668 4.05299 Alpha virt. eigenvalues -- 4.09449 4.12016 4.20256 4.30660 4.34467 Alpha virt. eigenvalues -- 4.44006 4.74281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503751 0.477509 0.001648 -0.039175 -0.013013 0.541043 2 C 0.477509 5.099208 0.502814 -0.037023 -0.039836 -0.072255 3 C 0.001648 0.502814 4.860464 0.558514 -0.026243 -0.037681 4 C -0.039175 -0.037023 0.558514 4.864729 0.541308 -0.038147 5 C -0.013013 -0.039836 -0.026243 0.541308 4.845668 0.542361 6 C 0.541043 -0.072255 -0.037681 -0.038147 0.542361 4.967995 7 H -0.046979 0.352267 -0.042346 0.004579 0.000472 0.004766 8 H 0.003290 -0.041488 0.354925 -0.042562 0.004808 0.000754 9 H 0.000613 0.005093 -0.044437 0.359652 -0.042873 0.004631 10 H 0.004203 0.000530 0.004918 -0.043532 0.359849 -0.039650 11 H -0.037154 0.007376 0.000044 0.004920 -0.041885 0.346986 12 C -0.042859 -0.007013 0.000289 0.000006 -0.000139 0.004266 13 H -0.004513 0.004847 -0.000158 -0.000007 0.000001 0.000029 14 H 0.003228 0.000244 0.000001 0.000000 0.000003 -0.000108 15 H -0.004512 0.004851 -0.000158 -0.000007 0.000001 0.000030 16 O 0.279215 -0.061788 0.003816 0.000195 0.003041 -0.054113 7 8 9 10 11 12 1 C -0.046979 0.003290 0.000613 0.004203 -0.037154 -0.042859 2 C 0.352267 -0.041488 0.005093 0.000530 0.007376 -0.007013 3 C -0.042346 0.354925 -0.044437 0.004918 0.000044 0.000289 4 C 0.004579 -0.042562 0.359652 -0.043532 0.004920 0.000006 5 C 0.000472 0.004808 -0.042873 0.359849 -0.041885 -0.000139 6 C 0.004766 0.000754 0.004631 -0.039650 0.346986 0.004266 7 H 0.610975 -0.006100 -0.000173 0.000015 -0.000162 0.006227 8 H -0.006100 0.615173 -0.005728 -0.000203 0.000015 -0.000009 9 H -0.000173 -0.005728 0.606846 -0.005483 -0.000152 0.000000 10 H 0.000015 -0.000203 -0.005483 0.587960 -0.006250 0.000003 11 H -0.000162 0.000015 -0.000152 -0.006250 0.579539 -0.000207 12 C 0.006227 -0.000009 0.000000 0.000003 -0.000207 4.891223 13 H 0.001851 0.000003 0.000000 0.000000 0.000030 0.360822 14 H -0.000103 0.000000 0.000000 0.000000 -0.000030 0.387285 15 H 0.001850 0.000003 0.000000 0.000000 0.000030 0.360819 16 O -0.008065 -0.000052 0.000002 -0.000059 -0.000059 0.251111 13 14 15 16 1 C -0.004513 0.003228 -0.004512 0.279215 2 C 0.004847 0.000244 0.004851 -0.061788 3 C -0.000158 0.000001 -0.000158 0.003816 4 C -0.000007 0.000000 -0.000007 0.000195 5 C 0.000001 0.000003 0.000001 0.003041 6 C 0.000029 -0.000108 0.000030 -0.054113 7 H 0.001851 -0.000103 0.001850 -0.008065 8 H 0.000003 0.000000 0.000003 -0.000052 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000059 11 H 0.000030 -0.000030 0.000030 -0.000059 12 C 0.360822 0.387285 0.360819 0.251111 13 H 0.610106 -0.032091 -0.051393 -0.035775 14 H -0.032091 0.534323 -0.032085 -0.033473 15 H -0.051393 -0.032085 0.610094 -0.035774 16 O -0.035775 -0.033473 -0.035774 8.194112 Mulliken atomic charges: 1 1 C 0.373707 2 C -0.195336 3 C -0.136410 4 C -0.133448 5 C -0.133522 6 C -0.170907 7 H 0.120928 8 H 0.117171 9 H 0.122010 10 H 0.137700 11 H 0.146959 12 C -0.211825 13 H 0.146247 14 H 0.172805 15 H 0.146253 16 O -0.502331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373707 2 C -0.074408 3 C -0.019239 4 C -0.011438 5 C 0.004178 6 C -0.023948 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.253479 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.502331 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.594818 2 C -0.165175 3 C 0.070209 4 C -0.124328 5 C 0.076985 6 C -0.141358 7 H 0.029798 8 H 0.002577 9 H 0.013621 10 H 0.019942 11 H 0.047391 12 C 0.550681 13 H -0.053368 14 H -0.010053 15 H -0.053353 16 O -0.858386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.594818 2 C -0.135377 3 C 0.072786 4 C -0.110707 5 C 0.096926 6 C -0.093966 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.433907 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.858386 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.2041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7624 Y= 0.6770 Z= 0.0005 Tot= 1.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8800 YY= -44.0107 ZZ= -50.0333 XY= -3.0253 XZ= -0.0032 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7613 YY= 0.6306 ZZ= -5.3920 XY= -3.0253 XZ= -0.0032 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2247 YYY= -3.9902 ZZZ= 0.0045 XYY= 1.6155 XXY= 2.4877 XXZ= 0.0032 XZZ= -7.2856 YZZ= -0.9290 YYZ= -0.0008 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.0798 YYYY= -305.0637 ZZZZ= -56.9876 XXXY= -3.5013 XXXZ= 0.0683 YYYX= 0.8826 YYYZ= -0.0153 ZZZX= 0.1061 ZZZY= -0.0215 XXYY= -200.7401 XXZZ= -171.4483 YYZZ= -69.0229 XXYZ= -0.0048 YYXZ= 0.0313 ZZXY= -0.1442 N-N= 3.451826853139D+02 E-N=-1.496032190591D+03 KE= 3.434743031797D+02 Exact polarizability: 101.983 -0.867 80.106 -0.015 0.006 32.999 Approx polarizability: 152.263 2.147 135.559 -0.021 0.012 48.062 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088739 -0.000176323 -0.000001551 2 6 -0.000016427 0.000151243 0.000000387 3 6 0.000109818 -0.000323709 -0.000000211 4 6 -0.000153088 0.000359983 0.000000180 5 6 -0.000001858 -0.000222941 0.000000039 6 6 -0.000099335 -0.000172270 -0.000000416 7 1 -0.000185129 -0.000033936 0.000000448 8 1 0.000115902 0.000218792 0.000000026 9 1 0.000061649 -0.000066511 -0.000000054 10 1 -0.000164230 0.000083994 0.000000093 11 1 0.000131649 0.000137950 -0.000000020 12 6 0.000251563 -0.000738111 -0.000001912 13 1 0.000039903 0.000051337 -0.000162374 14 1 0.000172072 -0.000046722 -0.000000065 15 1 0.000039722 0.000051273 0.000162872 16 8 -0.000213473 0.000725950 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738111 RMS 0.000197398 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.772253226 A.U. after 10 cycles Convg = 0.3050D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17486 -10.24326 -10.23847 -10.18729 -10.18592 Alpha occ. eigenvalues -- -10.18284 -10.18125 -10.17842 -1.06057 -0.84341 Alpha occ. eigenvalues -- -0.75116 -0.73970 -0.69053 -0.60401 -0.58515 Alpha occ. eigenvalues -- -0.53116 -0.48084 -0.47274 -0.46517 -0.44201 Alpha occ. eigenvalues -- -0.41826 -0.40858 -0.37208 -0.36222 -0.35268 Alpha occ. eigenvalues -- -0.32211 -0.31454 -0.24590 -0.21500 Alpha virt. eigenvalues -- 0.00418 0.01824 0.09262 0.10928 0.13337 Alpha virt. eigenvalues -- 0.14952 0.15687 0.16757 0.16839 0.17439 Alpha virt. eigenvalues -- 0.18964 0.20563 0.25760 0.30388 0.30928 Alpha virt. eigenvalues -- 0.34371 0.36289 0.46911 0.50528 0.52386 Alpha virt. eigenvalues -- 0.52446 0.55522 0.55579 0.58163 0.59664 Alpha virt. eigenvalues -- 0.60412 0.60945 0.61914 0.61932 0.62389 Alpha virt. eigenvalues -- 0.64137 0.66949 0.68627 0.74607 0.76023 Alpha virt. eigenvalues -- 0.83816 0.84199 0.84761 0.85320 0.86088 Alpha virt. eigenvalues -- 0.87005 0.91243 0.92271 0.94035 0.95054 Alpha virt. eigenvalues -- 0.96945 1.02837 1.04804 1.05031 1.10009 Alpha virt. eigenvalues -- 1.10856 1.17767 1.20810 1.25617 1.29246 Alpha virt. eigenvalues -- 1.32704 1.36879 1.42608 1.44520 1.45907 Alpha virt. eigenvalues -- 1.46146 1.49624 1.51749 1.52895 1.68815 Alpha virt. eigenvalues -- 1.76694 1.82197 1.83179 1.87649 1.89780 Alpha virt. eigenvalues -- 1.96181 1.97013 1.98136 2.01837 2.07117 Alpha virt. eigenvalues -- 2.08913 2.10351 2.14185 2.15484 2.15785 Alpha virt. eigenvalues -- 2.23592 2.24362 2.27491 2.31385 2.35422 Alpha virt. eigenvalues -- 2.37017 2.51828 2.54626 2.59477 2.62639 Alpha virt. eigenvalues -- 2.66513 2.67305 2.73241 2.74656 2.78765 Alpha virt. eigenvalues -- 2.88934 2.98845 3.17246 3.42696 4.05272 Alpha virt. eigenvalues -- 4.09560 4.12030 4.20357 4.30741 4.34499 Alpha virt. eigenvalues -- 4.44008 4.74306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504261 0.477848 0.001594 -0.039461 -0.012286 0.541678 2 C 0.477848 5.092529 0.503058 -0.037263 -0.040511 -0.070820 3 C 0.001594 0.503058 4.852687 0.557847 -0.026165 -0.037848 4 C -0.039461 -0.037263 0.557847 4.863171 0.541884 -0.037564 5 C -0.012286 -0.040511 -0.026165 0.541884 4.852345 0.541273 6 C 0.541678 -0.070820 -0.037848 -0.037564 0.541273 4.975256 7 H -0.046844 0.355066 -0.039290 0.004418 0.000522 0.004563 8 H 0.003099 -0.038481 0.358085 -0.040720 0.004598 0.000800 9 H 0.000621 0.005029 -0.041883 0.360377 -0.044311 0.004593 10 H 0.004428 0.000479 0.005104 -0.044190 0.357479 -0.043024 11 H -0.038416 0.007765 -0.000047 0.005172 -0.045277 0.343350 12 C -0.042995 -0.006127 0.000277 0.000006 -0.000129 0.004175 13 H -0.004150 0.004562 -0.000151 -0.000007 0.000000 0.000061 14 H 0.003197 0.000271 0.000001 0.000000 0.000004 -0.000127 15 H -0.004149 0.004565 -0.000151 -0.000007 0.000000 0.000062 16 O 0.277606 -0.061549 0.003846 0.000187 0.003078 -0.054456 7 8 9 10 11 12 1 C -0.046844 0.003099 0.000621 0.004428 -0.038416 -0.042995 2 C 0.355066 -0.038481 0.005029 0.000479 0.007765 -0.006127 3 C -0.039290 0.358085 -0.041883 0.005104 -0.000047 0.000277 4 C 0.004418 -0.040720 0.360377 -0.044190 0.005172 0.000006 5 C 0.000522 0.004598 -0.044311 0.357479 -0.045277 -0.000129 6 C 0.004563 0.000800 0.004593 -0.043024 0.343350 0.004175 7 H 0.588551 -0.005663 -0.000169 0.000015 -0.000162 0.006225 8 H -0.005663 0.585099 -0.005441 -0.000201 0.000015 -0.000008 9 H -0.000169 -0.005441 0.600124 -0.005621 -0.000155 0.000000 10 H 0.000015 -0.000201 -0.005621 0.611761 -0.006760 0.000003 11 H -0.000162 0.000015 -0.000155 -0.006760 0.609514 -0.000221 12 C 0.006225 -0.000008 0.000000 0.000003 -0.000221 4.893987 13 H 0.001719 0.000003 0.000000 0.000000 0.000031 0.363930 14 H -0.000091 0.000000 0.000000 0.000000 -0.000032 0.385064 15 H 0.001718 0.000003 0.000000 0.000000 0.000031 0.363925 16 O -0.007908 -0.000050 0.000002 -0.000061 0.000031 0.248221 13 14 15 16 1 C -0.004150 0.003197 -0.004149 0.277606 2 C 0.004562 0.000271 0.004565 -0.061549 3 C -0.000151 0.000001 -0.000151 0.003846 4 C -0.000007 0.000000 -0.000007 0.000187 5 C 0.000000 0.000004 0.000000 0.003078 6 C 0.000061 -0.000127 0.000062 -0.054456 7 H 0.001719 -0.000091 0.001718 -0.007908 8 H 0.000003 0.000000 0.000003 -0.000050 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000061 11 H 0.000031 -0.000032 0.000031 0.000031 12 C 0.363930 0.385064 0.363925 0.248221 13 H 0.594729 -0.032054 -0.048844 -0.035558 14 H -0.032054 0.545301 -0.032049 -0.033978 15 H -0.048844 -0.032049 0.594726 -0.035558 16 O -0.035558 -0.033978 -0.035558 8.206808 Mulliken atomic charges: 1 1 C 0.373969 2 C -0.196421 3 C -0.136963 4 C -0.133850 5 C -0.132502 6 C -0.171972 7 H 0.137330 8 H 0.138863 9 H 0.126835 10 H 0.120589 11 H 0.125164 12 C -0.216333 13 H 0.155729 14 H 0.164492 15 H 0.155728 16 O -0.510659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373969 2 C -0.059091 3 C 0.001900 4 C -0.007015 5 C -0.011912 6 C -0.046808 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.259617 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.510659 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.591628 2 C -0.162464 3 C 0.075197 4 C -0.126431 5 C 0.075386 6 C -0.143110 7 H 0.040604 8 H 0.020075 9 H 0.017533 10 H 0.005905 11 H 0.030778 12 C 0.548525 13 H -0.045219 14 H -0.017005 15 H -0.045210 16 O -0.866191 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.591628 2 C -0.121861 3 C 0.095272 4 C -0.108899 5 C 0.081291 6 C -0.112331 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.441091 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.866191 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.1333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7706 Y= 1.4465 Z= 0.0006 Tot= 1.6389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9243 YY= -43.9225 ZZ= -49.9819 XY= -2.6795 XZ= -0.0031 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6853 YY= 0.6871 ZZ= -5.3723 XY= -2.6795 XZ= -0.0031 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9648 YYY= -0.0123 ZZZ= 0.0048 XYY= 1.4888 XXY= 5.1118 XXZ= 0.0032 XZZ= -7.4227 YZZ= -0.4406 YYZ= -0.0004 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.1478 YYYY= -304.4643 ZZZZ= -56.8080 XXXY= -2.0633 XXXZ= 0.0697 YYYX= 3.7323 YYYZ= -0.0160 ZZZX= 0.1060 ZZZY= -0.0215 XXYY= -200.1548 XXZZ= -171.1025 YYZZ= -68.8782 XXYZ= -0.0051 YYXZ= 0.0316 ZZXY= -0.0756 N-N= 3.451826853139D+02 E-N=-1.496068640044D+03 KE= 3.434764883352D+02 Exact polarizability: 101.811 -0.835 80.092 -0.015 0.006 32.896 Approx polarizability: 151.922 2.308 135.489 -0.021 0.012 47.930 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380062 0.000154202 -0.000001694 2 6 0.000065103 -0.000080422 0.000000398 3 6 -0.000216176 0.000344241 0.000000009 4 6 0.000154680 -0.000482061 0.000000092 5 6 0.000101220 0.000448348 0.000000154 6 6 -0.000227059 0.000080652 -0.000000257 7 1 0.000127406 -0.000054078 0.000000327 8 1 -0.000054653 -0.000197533 -0.000000057 9 1 -0.000082537 0.000112677 -0.000000069 10 1 0.000188430 -0.000075139 -0.000000057 11 1 -0.000088084 -0.000071936 -0.000000059 12 6 -0.000343977 0.000932979 -0.000001656 13 1 -0.000042087 -0.000102701 0.000169990 14 1 -0.000004732 0.000025844 -0.000000036 15 1 -0.000042449 -0.000102430 -0.000169301 16 8 0.000084853 -0.000932641 0.000002215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932979 RMS 0.000248043 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.771379228 A.U. after 8 cycles Convg = 0.6537D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17470 -10.24329 -10.23957 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18415 -10.18002 -10.17898 -1.06043 -0.84360 Alpha occ. eigenvalues -- -0.75152 -0.73982 -0.69124 -0.60414 -0.58556 Alpha occ. eigenvalues -- -0.53165 -0.48104 -0.47293 -0.46590 -0.44240 Alpha occ. eigenvalues -- -0.41853 -0.40881 -0.37242 -0.36234 -0.35277 Alpha occ. eigenvalues -- -0.32220 -0.31490 -0.24604 -0.21514 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09139 0.10816 0.13255 Alpha virt. eigenvalues -- 0.14874 0.15665 0.16651 0.16897 0.17370 Alpha virt. eigenvalues -- 0.19110 0.20210 0.25704 0.30465 0.30850 Alpha virt. eigenvalues -- 0.34392 0.36206 0.46879 0.50508 0.52349 Alpha virt. eigenvalues -- 0.52422 0.55478 0.55589 0.58105 0.59661 Alpha virt. eigenvalues -- 0.60383 0.60953 0.61758 0.61962 0.62408 Alpha virt. eigenvalues -- 0.64108 0.66934 0.68579 0.74547 0.76025 Alpha virt. eigenvalues -- 0.83655 0.84313 0.84721 0.85266 0.85874 Alpha virt. eigenvalues -- 0.87019 0.91317 0.92227 0.93969 0.94960 Alpha virt. eigenvalues -- 0.96943 1.02776 1.04865 1.04962 1.09968 Alpha virt. eigenvalues -- 1.10857 1.17746 1.20821 1.25603 1.29178 Alpha virt. eigenvalues -- 1.32737 1.36878 1.42594 1.44499 1.45897 Alpha virt. eigenvalues -- 1.46144 1.49603 1.51727 1.52870 1.68772 Alpha virt. eigenvalues -- 1.76665 1.82188 1.83209 1.87678 1.89762 Alpha virt. eigenvalues -- 1.96179 1.96991 1.98109 2.01794 2.07089 Alpha virt. eigenvalues -- 2.08883 2.10317 2.14149 2.15453 2.15739 Alpha virt. eigenvalues -- 2.23527 2.24311 2.27466 2.31373 2.35421 Alpha virt. eigenvalues -- 2.36997 2.51782 2.54627 2.59441 2.62623 Alpha virt. eigenvalues -- 2.66522 2.67288 2.73230 2.74640 2.78750 Alpha virt. eigenvalues -- 2.88896 2.98859 3.17249 3.42683 4.05287 Alpha virt. eigenvalues -- 4.09510 4.12019 4.20307 4.30700 4.34484 Alpha virt. eigenvalues -- 4.44007 4.74294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503993 0.477718 0.001626 -0.039322 -0.012650 0.541384 2 C 0.477718 5.095795 0.502921 -0.037145 -0.040176 -0.071530 3 C 0.001626 0.502921 4.856469 0.558206 -0.026199 -0.037763 4 C -0.039322 -0.037145 0.558206 4.863903 0.541636 -0.037857 5 C -0.012650 -0.040176 -0.026199 0.541636 4.848917 0.541809 6 C 0.541384 -0.071530 -0.037763 -0.037857 0.541809 4.971517 7 H -0.046921 0.353735 -0.040798 0.004497 0.000497 0.004663 8 H 0.003193 -0.039963 0.356621 -0.041634 0.004701 0.000777 9 H 0.000617 0.005061 -0.043155 0.360022 -0.043600 0.004612 10 H 0.004314 0.000505 0.005010 -0.043866 0.358737 -0.041313 11 H -0.037783 0.007568 -0.000001 0.005044 -0.043554 0.345288 12 C -0.042934 -0.006569 0.000283 0.000006 -0.000134 0.004219 13 H -0.004262 0.004585 -0.000149 -0.000006 0.000000 0.000034 14 H 0.003213 0.000257 0.000001 0.000000 0.000003 -0.000117 15 H -0.004395 0.004826 -0.000160 -0.000008 0.000001 0.000058 16 O 0.278382 -0.061673 0.003831 0.000191 0.003060 -0.054281 7 8 9 10 11 12 1 C -0.046921 0.003193 0.000617 0.004314 -0.037783 -0.042934 2 C 0.353735 -0.039963 0.005061 0.000505 0.007568 -0.006569 3 C -0.040798 0.356621 -0.043155 0.005010 -0.000001 0.000283 4 C 0.004497 -0.041634 0.360022 -0.043866 0.005044 0.000006 5 C 0.000497 0.004701 -0.043600 0.358737 -0.043554 -0.000134 6 C 0.004663 0.000777 0.004612 -0.041313 0.345288 0.004219 7 H 0.599640 -0.005877 -0.000171 0.000015 -0.000162 0.006230 8 H -0.005877 0.599914 -0.005582 -0.000202 0.000015 -0.000008 9 H -0.000171 -0.005582 0.603478 -0.005551 -0.000154 0.000000 10 H 0.000015 -0.000202 -0.005551 0.599717 -0.006500 0.000003 11 H -0.000162 0.000015 -0.000154 -0.006500 0.594297 -0.000214 12 C 0.006230 -0.000008 0.000000 0.000003 -0.000214 4.892637 13 H 0.001807 0.000003 0.000000 0.000000 0.000030 0.365034 14 H -0.000097 0.000000 0.000000 0.000000 -0.000031 0.386203 15 H 0.001757 0.000003 0.000000 0.000000 0.000030 0.359619 16 O -0.007986 -0.000051 0.000002 -0.000060 -0.000014 0.249692 13 14 15 16 1 C -0.004262 0.003213 -0.004395 0.278382 2 C 0.004585 0.000257 0.004826 -0.061673 3 C -0.000149 0.000001 -0.000160 0.003831 4 C -0.000006 0.000000 -0.000008 0.000191 5 C 0.000000 0.000003 0.000001 0.003060 6 C 0.000034 -0.000117 0.000058 -0.054281 7 H 0.001807 -0.000097 0.001757 -0.007986 8 H 0.000003 0.000000 0.000003 -0.000051 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000060 11 H 0.000030 -0.000031 0.000030 -0.000014 12 C 0.365034 0.386203 0.359619 0.249692 13 H 0.591043 -0.031252 -0.050106 -0.035179 14 H -0.031252 0.539786 -0.032897 -0.033726 15 H -0.050106 -0.032897 0.613901 -0.036162 16 O -0.035179 -0.033726 -0.036162 8.200473 Mulliken atomic charges: 1 1 C 0.373827 2 C -0.195915 3 C -0.136743 4 C -0.133669 5 C -0.133048 6 C -0.171501 7 H 0.129170 8 H 0.128090 9 H 0.124420 10 H 0.129191 11 H 0.136139 12 C -0.214069 13 H 0.158418 14 H 0.168656 15 H 0.143533 16 O -0.506499 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373827 2 C -0.066745 3 C -0.008654 4 C -0.009249 5 C -0.003856 6 C -0.035361 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.256538 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.506499 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.593210 2 C -0.163836 3 C 0.072693 4 C -0.125446 5 C 0.076204 6 C -0.142266 7 H 0.035217 8 H 0.011377 9 H 0.015574 10 H 0.012955 11 H 0.039132 12 C 0.549624 13 H -0.043114 14 H -0.013525 15 H -0.055491 16 O -0.862307 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.593210 2 C -0.128620 3 C 0.084069 4 C -0.109872 5 C 0.089159 6 C -0.103134 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.437494 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.862307 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.1665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7663 Y= 1.0616 Z= -0.1577 Tot= 1.3188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9018 YY= -43.9638 ZZ= -50.0079 XY= -2.8523 XZ= 0.0654 YZ= -0.0416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7227 YY= 0.6607 ZZ= -5.3834 XY= -2.8523 XZ= 0.0654 YZ= -0.0416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0932 YYY= -2.0014 ZZZ= -0.2423 XYY= 1.5553 XXY= 3.7987 XXZ= -0.6971 XZZ= -7.3532 YZZ= -0.6852 YYZ= -0.2346 XYZ= 0.1115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.1054 YYYY= -304.7306 ZZZZ= -56.8991 XXXY= -2.7835 XXXZ= 0.9159 YYYX= 2.3103 YYYZ= -0.1241 ZZZX= 0.3354 ZZZY= -0.1297 XXYY= -200.4383 XXZZ= -171.2773 YYZZ= -68.9494 XXYZ= -0.3389 YYXZ= 0.0877 ZZXY= -0.1092 N-N= 3.451826853139D+02 E-N=-1.496050634693D+03 KE= 3.434753745261D+02 Exact polarizability: 101.896 -0.851 80.095 -0.061 0.058 32.948 Approx polarizability: 152.092 2.228 135.516 -0.062 0.092 47.996 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149354 -0.000009851 -0.000325910 2 6 0.000025553 0.000035183 0.000351372 3 6 -0.000052909 0.000009123 0.000190721 4 6 -0.000001095 -0.000057535 0.000278265 5 6 0.000044724 0.000110084 0.000190333 6 6 -0.000160433 -0.000046393 0.000296788 7 1 -0.000025102 -0.000052707 -0.000236303 8 1 0.000026985 -0.000006264 -0.000205367 9 1 -0.000011082 0.000021798 -0.000226199 10 1 0.000006978 0.000014234 -0.000206348 11 1 0.000025602 0.000049547 -0.000229753 12 6 -0.000045907 0.000089647 -0.000692688 13 1 -0.000078832 -0.000191501 0.000190707 14 1 0.000084258 -0.000006211 -0.000146646 15 1 0.000078312 0.000137214 0.000198915 16 8 -0.000066405 -0.000096366 0.000572115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692688 RMS 0.000193454 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1826853139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 345.1826853139 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) = -346.771380090 A.U. after 8 cycles Convg = 0.6517D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17470 -10.24329 -10.23956 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18415 -10.18002 -10.17898 -1.06043 -0.84360 Alpha occ. eigenvalues -- -0.75152 -0.73982 -0.69124 -0.60415 -0.58556 Alpha occ. eigenvalues -- -0.53165 -0.48104 -0.47293 -0.46589 -0.44240 Alpha occ. eigenvalues -- -0.41854 -0.40881 -0.37242 -0.36234 -0.35277 Alpha occ. eigenvalues -- -0.32220 -0.31490 -0.24604 -0.21514 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09139 0.10816 0.13255 Alpha virt. eigenvalues -- 0.14874 0.15665 0.16652 0.16896 0.17370 Alpha virt. eigenvalues -- 0.19110 0.20210 0.25704 0.30465 0.30850 Alpha virt. eigenvalues -- 0.34392 0.36206 0.46879 0.50508 0.52349 Alpha virt. eigenvalues -- 0.52423 0.55478 0.55589 0.58105 0.59661 Alpha virt. eigenvalues -- 0.60383 0.60953 0.61758 0.61962 0.62408 Alpha virt. eigenvalues -- 0.64108 0.66933 0.68579 0.74547 0.76025 Alpha virt. eigenvalues -- 0.83655 0.84313 0.84721 0.85265 0.85874 Alpha virt. eigenvalues -- 0.87018 0.91317 0.92227 0.93969 0.94960 Alpha virt. eigenvalues -- 0.96943 1.02776 1.04865 1.04963 1.09968 Alpha virt. eigenvalues -- 1.10857 1.17746 1.20821 1.25603 1.29178 Alpha virt. eigenvalues -- 1.32737 1.36878 1.42594 1.44499 1.45897 Alpha virt. eigenvalues -- 1.46144 1.49603 1.51727 1.52870 1.68772 Alpha virt. eigenvalues -- 1.76665 1.82188 1.83209 1.87678 1.89761 Alpha virt. eigenvalues -- 1.96179 1.96990 1.98109 2.01794 2.07089 Alpha virt. eigenvalues -- 2.08884 2.10318 2.14149 2.15453 2.15739 Alpha virt. eigenvalues -- 2.23527 2.24311 2.27466 2.31372 2.35421 Alpha virt. eigenvalues -- 2.36997 2.51782 2.54627 2.59441 2.62623 Alpha virt. eigenvalues -- 2.66522 2.67288 2.73230 2.74640 2.78750 Alpha virt. eigenvalues -- 2.88896 2.98859 3.17249 3.42683 4.05287 Alpha virt. eigenvalues -- 4.09510 4.12019 4.20307 4.30701 4.34484 Alpha virt. eigenvalues -- 4.44007 4.74294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503990 0.477717 0.001626 -0.039322 -0.012650 0.541384 2 C 0.477717 5.095794 0.502921 -0.037145 -0.040176 -0.071530 3 C 0.001626 0.502921 4.856468 0.558206 -0.026199 -0.037763 4 C -0.039322 -0.037145 0.558206 4.863906 0.541636 -0.037857 5 C -0.012650 -0.040176 -0.026199 0.541636 4.848919 0.541809 6 C 0.541384 -0.071530 -0.037763 -0.037857 0.541809 4.971519 7 H -0.046920 0.353735 -0.040797 0.004497 0.000497 0.004663 8 H 0.003193 -0.039962 0.356621 -0.041634 0.004701 0.000777 9 H 0.000617 0.005061 -0.043155 0.360021 -0.043600 0.004612 10 H 0.004314 0.000505 0.005010 -0.043866 0.358736 -0.041314 11 H -0.037782 0.007568 -0.000001 0.005044 -0.043554 0.345287 12 C -0.042934 -0.006569 0.000283 0.000006 -0.000134 0.004219 13 H -0.004396 0.004823 -0.000160 -0.000008 0.000001 0.000058 14 H 0.003213 0.000257 0.000001 0.000000 0.000003 -0.000117 15 H -0.004262 0.004588 -0.000149 -0.000006 0.000000 0.000034 16 O 0.278383 -0.061673 0.003831 0.000191 0.003060 -0.054281 7 8 9 10 11 12 1 C -0.046920 0.003193 0.000617 0.004314 -0.037782 -0.042934 2 C 0.353735 -0.039962 0.005061 0.000505 0.007568 -0.006569 3 C -0.040797 0.356621 -0.043155 0.005010 -0.000001 0.000283 4 C 0.004497 -0.041634 0.360021 -0.043866 0.005044 0.000006 5 C 0.000497 0.004701 -0.043600 0.358736 -0.043554 -0.000134 6 C 0.004663 0.000777 0.004612 -0.041314 0.345287 0.004219 7 H 0.599634 -0.005877 -0.000171 0.000015 -0.000162 0.006230 8 H -0.005877 0.599913 -0.005582 -0.000202 0.000015 -0.000008 9 H -0.000171 -0.005582 0.603484 -0.005551 -0.000154 0.000000 10 H 0.000015 -0.000202 -0.005551 0.599725 -0.006500 0.000003 11 H -0.000162 0.000015 -0.000154 -0.006500 0.594300 -0.000214 12 C 0.006230 -0.000008 0.000000 0.000003 -0.000214 4.892640 13 H 0.001758 0.000003 0.000000 0.000000 0.000030 0.359624 14 H -0.000097 0.000000 0.000000 0.000000 -0.000031 0.386204 15 H 0.001806 0.000003 0.000000 0.000000 0.000030 0.365031 16 O -0.007986 -0.000051 0.000002 -0.000060 -0.000014 0.249690 13 14 15 16 1 C -0.004396 0.003213 -0.004262 0.278383 2 C 0.004823 0.000257 0.004588 -0.061673 3 C -0.000160 0.000001 -0.000149 0.003831 4 C -0.000008 0.000000 -0.000006 0.000191 5 C 0.000001 0.000003 0.000000 0.003060 6 C 0.000058 -0.000117 0.000034 -0.054281 7 H 0.001758 -0.000097 0.001806 -0.007986 8 H 0.000003 0.000000 0.000003 -0.000051 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 -0.000060 11 H 0.000030 -0.000031 0.000030 -0.000014 12 C 0.359624 0.386204 0.365031 0.249690 13 H 0.613903 -0.032902 -0.050105 -0.036162 14 H -0.032902 0.539779 -0.031247 -0.033725 15 H -0.050105 -0.031247 0.591031 -0.035178 16 O -0.036162 -0.033725 -0.035178 8.200475 Mulliken atomic charges: 1 1 C 0.373828 2 C -0.195916 3 C -0.136743 4 C -0.133669 5 C -0.133048 6 C -0.171501 7 H 0.129175 8 H 0.128091 9 H 0.124416 10 H 0.129186 11 H 0.136137 12 C -0.214073 13 H 0.143534 14 H 0.168661 15 H 0.158423 16 O -0.506501 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.373828 2 C -0.066741 3 C -0.008653 4 C -0.009253 5 C -0.003862 6 C -0.035363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.256545 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.506501 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.593213 2 C -0.163837 3 C 0.072695 4 C -0.125449 5 C 0.076205 6 C -0.142267 7 H 0.035220 8 H 0.011378 9 H 0.015570 10 H 0.012950 11 H 0.039131 12 C 0.549621 13 H -0.055501 14 H -0.013520 15 H -0.043098 16 O -0.862310 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.593213 2 C -0.128617 3 C 0.084072 4 C -0.109878 5 C 0.089155 6 C -0.103137 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.437502 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.862310 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 981.1666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7665 Y= 1.0617 Z= 0.1588 Tot= 1.3190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9019 YY= -43.9639 ZZ= -50.0078 XY= -2.8522 XZ= -0.0718 YZ= 0.0442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7226 YY= 0.6606 ZZ= -5.3833 XY= -2.8522 XZ= -0.0718 YZ= 0.0442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0945 YYY= -2.0011 ZZZ= 0.2516 XYY= 1.5551 XXY= 3.7987 XXZ= 0.7036 XZZ= -7.3541 YZZ= -0.6849 YYZ= 0.2334 XYZ= -0.1104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.1065 YYYY= -304.7309 ZZZZ= -56.8984 XXXY= -2.7824 XXXZ= -0.7779 YYYX= 2.3108 YYYZ= 0.0928 ZZZX= -0.1232 ZZZY= 0.0867 XXYY= -200.4389 XXZZ= -171.2763 YYZZ= -68.9493 XXYZ= 0.3290 YYXZ= -0.0247 ZZXY= -0.1095 N-N= 3.451826853139D+02 E-N=-1.496050640145D+03 KE= 3.434753746915D+02 Exact polarizability: 101.896 -0.851 80.095 0.030 -0.045 32.948 Approx polarizability: 152.092 2.228 135.516 0.020 -0.069 47.996 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148312 -0.000010337 0.000322667 2 6 0.000025631 0.000035489 -0.000350582 3 6 -0.000053132 0.000009210 -0.000190919 4 6 -0.000001141 -0.000057596 -0.000277996 5 6 0.000044538 0.000110255 -0.000190145 6 6 -0.000160272 -0.000046397 -0.000297467 7 1 -0.000024959 -0.000052843 0.000237077 8 1 0.000027020 -0.000006322 0.000205336 9 1 -0.000010921 0.000021790 0.000226074 10 1 0.000007133 0.000014086 0.000206385 11 1 0.000025623 0.000049500 0.000229675 12 6 -0.000046513 0.000090200 0.000689102 13 1 0.000078412 0.000137042 -0.000198207 14 1 0.000084473 -0.000006139 0.000146552 15 1 -0.000079279 -0.000191452 -0.000190208 16 8 -0.000064924 -0.000096484 -0.000567341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689102 RMS 0.000192739 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= 3.8656636856D-05 Isotropic polarizability= 71.65 Bohr**3. 1 2 3 1 0.101901D+03 2 -0.850708D+00 0.800966D+02 3 -0.150921D-01 0.639283D-02 0.329472D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.8888576136D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.8403038001D-03 Max difference in off-diagonal hyperpolarizabilities= 2.3701718590D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.150723D+03 K= 2 block: 1 2 1 0.453251D+02 2 -0.825778D+01 0.386976D+01 K= 3 block: 1 2 3 1 -0.252174D-01 2 0.206928D-03 -0.749291D-02 3 -0.240625D+02 0.272919D+02 0.374669D-01 Full mass-weighted force constant matrix: Low frequencies --- -4.6886 -0.0011 -0.0011 -0.0006 10.6185 14.5829 Low frequencies --- 93.3221 214.4986 259.9760 Diagonal vibrational polarizability: 9.2413907 1.5231054 18.3015295 Diagonal vibrational hyperpolarizability: -37.4304947 -2.0240116 -0.1055545 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 -- 93.3203 214.4979 259.9712 Red. masses -- 3.1474 1.8303 3.0420 Frc consts -- 0.0161 0.0496 0.1211 IR Inten -- 4.4742 0.3807 2.3834 Raman Activ -- 1.9731 2.7866 0.9334 Depolar (P) -- 0.7500 0.7500 0.2771 Depolar (U) -- 0.8571 0.8571 0.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.01 -0.15 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 -0.10 -0.09 -0.12 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.14 0.01 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.07 0.08 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.02 0.03 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.05 -0.09 0.00 7 1 0.00 0.00 -0.27 0.00 0.00 -0.16 -0.14 -0.17 0.00 8 1 0.00 0.00 -0.06 0.00 0.00 0.07 -0.23 0.03 0.00 9 1 0.00 0.00 0.21 0.00 0.00 0.27 -0.08 0.15 0.00 10 1 0.00 0.00 0.23 0.00 0.00 -0.02 0.11 0.11 0.00 11 1 0.00 0.00 0.02 0.00 0.00 -0.19 0.15 -0.12 0.00 12 6 0.00 0.00 0.26 0.00 0.00 -0.01 0.21 0.22 0.00 13 1 -0.24 0.19 0.38 -0.23 -0.38 -0.29 0.39 0.20 0.00 14 1 0.00 0.00 0.40 0.00 0.00 0.48 0.06 0.48 0.00 15 1 0.24 -0.19 0.38 0.23 0.38 -0.29 0.39 0.20 0.00 16 8 0.00 0.00 -0.20 0.00 0.00 0.13 -0.04 -0.05 0.00 4 5 6 A A A Frequencies -- 280.3115 426.0296 447.9925 Red. masses -- 1.5969 3.1188 4.6858 Frc consts -- 0.0739 0.3335 0.5541 IR Inten -- 0.6069 0.0065 0.8830 Raman Activ -- 0.6698 0.1091 4.6634 Depolar (P) -- 0.7500 0.7500 0.3204 Depolar (U) -- 0.8571 0.8571 0.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.00 -0.04 -0.15 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.23 0.08 -0.19 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.21 0.05 -0.05 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.18 0.08 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.22 0.17 0.08 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.22 0.14 -0.06 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.44 0.06 -0.21 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.45 -0.12 0.01 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 -0.03 0.16 0.14 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.46 0.18 0.10 0.00 11 1 0.00 0.00 0.13 0.00 0.00 -0.42 0.37 -0.14 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.30 0.11 0.00 13 1 -0.37 -0.28 -0.24 -0.04 -0.05 -0.04 -0.39 0.11 0.00 14 1 0.00 0.00 0.57 0.00 0.00 0.08 -0.23 -0.03 0.00 15 1 0.37 0.28 -0.24 0.04 0.05 -0.04 -0.39 0.11 0.00 16 8 0.00 0.00 -0.13 0.00 0.00 0.00 -0.18 0.12 0.00 7 8 9 A A A Frequencies -- 521.9508 560.7478 629.6781 Red. masses -- 2.8831 5.0320 6.4181 Frc consts -- 0.4628 0.9322 1.4993 IR Inten -- 4.1284 5.8516 0.3633 Raman Activ -- 0.2396 1.9283 4.6735 Depolar (P) -- 0.7500 0.7482 0.7499 Depolar (U) -- 0.8571 0.8559 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 -0.21 0.04 0.00 0.02 -0.13 0.00 2 6 0.00 0.00 0.02 0.04 0.02 0.00 0.28 -0.13 0.00 3 6 0.00 0.00 -0.14 0.13 -0.08 0.00 0.21 0.29 0.00 4 6 0.00 0.00 0.19 0.23 0.01 0.00 -0.02 0.13 0.00 5 6 0.00 0.00 -0.13 -0.01 0.11 0.00 -0.31 0.19 0.00 6 6 0.00 0.00 0.01 -0.05 0.24 0.00 -0.20 -0.23 0.00 7 1 0.00 0.00 -0.37 0.26 0.22 0.00 0.16 -0.24 0.00 8 1 0.00 0.00 -0.51 0.06 -0.06 0.00 0.07 0.34 0.00 9 1 0.00 0.00 0.20 0.24 -0.03 0.00 0.08 -0.30 0.00 10 1 0.00 0.00 -0.50 -0.19 -0.06 0.00 -0.21 0.28 0.00 11 1 0.00 0.00 -0.37 0.04 0.21 0.00 -0.05 -0.28 0.00 12 6 0.00 0.00 -0.01 0.06 0.00 0.00 0.03 -0.04 0.00 13 1 -0.05 0.02 0.00 0.34 -0.03 0.01 0.05 -0.04 0.00 14 1 0.00 0.00 0.03 -0.16 0.39 0.00 0.01 -0.01 0.00 15 1 0.05 -0.02 0.00 0.34 -0.03 -0.01 0.05 -0.04 0.00 16 8 0.00 0.00 -0.09 -0.20 -0.29 0.00 -0.01 -0.04 0.00 10 11 12 A A A Frequencies -- 703.0093 767.7723 803.2303 Red. masses -- 2.3419 1.5928 5.2018 Frc consts -- 0.6819 0.5532 1.9774 IR Inten -- 10.8877 56.3225 14.2815 Raman Activ -- 0.3540 0.5739 12.6264 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.17 0.06 0.01 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.07 0.04 0.23 0.00 3 6 0.00 0.00 0.17 0.00 0.00 0.03 0.10 0.27 0.00 4 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.18 -0.05 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.02 0.17 -0.20 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.12 -0.14 0.00 7 1 0.00 0.00 -0.57 0.00 0.00 -0.19 -0.03 0.18 0.00 8 1 0.00 0.00 -0.06 0.00 0.00 -0.52 0.42 0.18 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.66 -0.17 -0.07 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 -0.45 0.39 0.00 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.10 -0.01 -0.10 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.07 0.00 13 1 0.00 0.02 0.01 0.01 0.00 0.01 0.06 0.06 0.01 14 1 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.28 0.33 0.00 15 1 0.00 -0.02 0.01 -0.01 0.00 0.01 0.06 0.06 -0.01 16 8 0.00 0.00 -0.01 0.00 0.00 0.03 -0.16 -0.19 0.00 13 14 15 A A A Frequencies -- 831.2711 892.7819 956.3814 Red. masses -- 1.2468 1.4562 1.3195 Frc consts -- 0.5076 0.6839 0.7111 IR Inten -- 0.0057 7.6028 0.0406 Raman Activ -- 5.0039 3.2642 0.3695 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 0.00 0.00 0.00 0.09 0.00 0.00 0.01 2 6 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.11 4 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.03 5 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.08 6 6 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.08 7 1 0.00 0.00 0.63 0.00 0.00 0.52 0.00 0.00 -0.34 8 1 0.00 0.00 0.33 0.00 0.00 -0.17 0.00 0.00 0.65 9 1 0.00 0.00 -0.12 0.00 0.00 -0.56 0.00 0.00 -0.18 10 1 0.00 0.00 -0.42 0.00 0.00 0.13 0.00 0.00 -0.47 11 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.42 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 982.4984 1013.3225 1051.9076 Red. masses -- 1.2255 5.7989 2.5199 Frc consts -- 0.6970 3.5083 1.6428 IR Inten -- 0.3093 0.6876 2.3797 Raman Activ -- 0.3971 22.8160 10.9903 Depolar (P) -- 0.7500 0.1085 0.0911 Depolar (U) -- 0.8571 0.1958 0.1669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 2 6 0.00 0.00 -0.02 -0.24 0.31 0.00 -0.04 -0.07 0.00 3 6 0.00 0.00 0.06 0.00 -0.08 0.00 -0.01 0.19 0.00 4 6 0.00 0.00 -0.08 0.32 0.08 0.00 0.16 0.06 0.00 5 6 0.00 0.00 0.09 -0.04 0.06 0.00 0.09 -0.19 0.00 6 6 0.00 0.00 -0.05 -0.08 -0.39 0.00 -0.08 0.02 0.00 7 1 0.00 0.00 0.19 -0.11 0.44 0.00 -0.26 -0.26 0.00 8 1 0.00 0.00 -0.44 0.06 -0.09 0.00 -0.37 0.31 0.00 9 1 0.00 0.00 0.51 0.33 0.09 0.00 0.16 0.13 0.00 10 1 0.00 0.00 -0.61 0.03 0.11 0.00 -0.14 -0.42 0.00 11 1 0.00 0.00 0.35 0.08 -0.45 0.00 -0.48 0.14 0.00 12 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.05 0.00 13 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.03 -0.04 0.00 14 1 0.00 0.00 0.01 -0.01 0.02 0.00 0.07 -0.06 0.00 15 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.03 -0.04 0.00 16 8 0.00 0.00 0.00 -0.01 0.02 0.00 -0.04 0.06 0.00 19 20 21 A A A Frequencies -- 1083.5078 1113.0326 1184.8502 Red. masses -- 4.1234 1.5350 1.2712 Frc consts -- 2.8521 1.1204 1.0515 IR Inten -- 49.0132 9.1647 0.7429 Raman Activ -- 1.8060 1.5924 5.4400 Depolar (P) -- 0.4838 0.6129 0.7500 Depolar (U) -- 0.6521 0.7600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.01 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 0.00 0.04 0.09 0.00 0.00 0.00 0.00 4 6 -0.12 -0.01 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 5 6 0.09 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.08 0.06 0.00 0.00 0.00 0.00 7 1 0.32 0.25 0.00 -0.39 -0.22 0.00 0.00 0.00 -0.02 8 1 0.24 -0.08 0.00 0.22 0.04 0.00 0.00 0.00 0.00 9 1 -0.15 0.14 0.00 0.12 -0.53 0.00 0.00 0.00 0.00 10 1 0.35 0.23 0.00 -0.24 -0.15 0.00 0.00 0.00 0.00 11 1 0.32 -0.15 0.00 0.55 -0.09 0.00 0.00 0.00 -0.01 12 6 0.22 -0.23 0.00 0.04 0.00 0.00 0.00 0.00 0.14 13 1 0.19 -0.17 0.02 -0.05 -0.01 -0.01 0.43 -0.49 -0.18 14 1 0.15 -0.13 0.00 0.08 -0.09 0.00 0.00 0.00 -0.27 15 1 0.19 -0.17 -0.02 -0.05 -0.01 0.01 -0.43 0.49 -0.18 16 8 -0.20 0.22 0.00 -0.02 0.03 0.00 0.00 0.00 -0.06 22 23 24 A A A Frequencies -- 1189.1557 1207.0603 1218.6278 Red. masses -- 1.1008 1.1425 1.3951 Frc consts -- 0.9172 0.9808 1.2207 IR Inten -- 2.4446 12.2715 6.2371 Raman Activ -- 3.9938 6.2818 7.4754 Depolar (P) -- 0.7499 0.6408 0.5791 Depolar (U) -- 0.8571 0.7811 0.7335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.07 -0.04 0.00 2 6 0.02 0.00 0.00 -0.05 -0.03 0.00 0.01 0.02 0.00 3 6 0.02 -0.01 0.00 0.06 -0.03 0.00 0.00 0.02 0.00 4 6 -0.02 0.06 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.04 0.00 0.02 0.04 0.00 0.02 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 7 1 -0.01 -0.03 0.00 -0.39 -0.33 0.00 0.20 0.21 0.00 8 1 0.30 -0.09 0.00 0.62 -0.20 0.00 0.00 0.02 0.00 9 1 -0.14 0.63 0.00 -0.03 0.18 0.00 -0.02 0.06 0.00 10 1 -0.44 -0.40 0.00 0.20 0.20 0.00 0.04 -0.01 0.00 11 1 0.33 -0.11 0.00 -0.39 0.13 0.00 0.02 -0.02 0.00 12 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.08 0.12 0.00 13 1 0.01 0.00 0.00 -0.07 0.00 -0.01 -0.40 0.04 -0.08 14 1 -0.01 0.01 0.00 0.06 -0.06 0.00 0.47 -0.56 0.00 15 1 0.01 0.00 0.00 -0.07 0.00 0.01 -0.40 0.04 0.08 16 8 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.06 0.00 25 26 27 A A A Frequencies -- 1296.4928 1351.5270 1373.9909 Red. masses -- 4.4368 1.8873 2.7538 Frc consts -- 4.3940 2.0311 3.0630 IR Inten -- 222.2605 18.2125 20.2400 Raman Activ -- 4.6764 1.6727 3.9903 Depolar (P) -- 0.2268 0.2393 0.2309 Depolar (U) -- 0.3698 0.3862 0.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.02 0.00 0.00 0.21 0.00 0.04 0.09 0.00 2 6 0.12 0.12 0.00 0.01 -0.03 0.00 -0.13 -0.11 0.00 3 6 -0.13 -0.06 0.00 0.09 -0.06 0.00 0.10 -0.05 0.00 4 6 0.02 -0.07 0.00 -0.01 0.03 0.00 -0.06 0.19 0.00 5 6 -0.03 0.10 0.00 -0.08 -0.08 0.00 -0.09 -0.05 0.00 6 6 0.03 0.02 0.00 0.02 -0.03 0.00 0.22 -0.06 0.00 7 1 -0.17 -0.16 0.00 -0.36 -0.37 0.00 0.36 0.32 0.00 8 1 -0.32 -0.01 0.00 -0.46 0.10 0.00 0.13 -0.06 0.00 9 1 -0.02 0.07 0.00 -0.04 0.15 0.00 0.08 -0.45 0.00 10 1 -0.47 -0.28 0.00 0.32 0.27 0.00 -0.27 -0.20 0.00 11 1 -0.20 0.11 0.00 0.41 -0.16 0.00 -0.47 0.18 0.00 12 6 0.14 -0.06 0.00 0.04 0.02 0.00 0.03 -0.01 0.00 13 1 -0.31 0.01 -0.01 -0.13 0.00 -0.03 -0.05 0.01 0.00 14 1 0.09 -0.01 0.00 0.07 -0.04 0.00 0.06 -0.07 0.00 15 1 -0.31 0.01 0.01 -0.13 0.00 0.03 -0.05 0.01 0.00 16 8 -0.27 0.00 0.00 -0.04 -0.04 0.00 -0.06 0.01 0.00 28 29 30 A A A Frequencies -- 1497.7245 1505.9707 1520.9316 Red. masses -- 1.2807 2.0200 1.0483 Frc consts -- 1.6927 2.6991 1.4287 IR Inten -- 14.4552 6.1043 5.1202 Raman Activ -- 9.5480 0.5362 25.4963 Depolar (P) -- 0.6100 0.7160 0.7500 Depolar (U) -- 0.7578 0.8345 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.04 0.13 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.12 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.01 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.00 -0.03 0.11 0.00 0.00 0.00 0.00 5 6 0.04 -0.02 0.00 0.12 0.02 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 7 1 0.12 0.06 0.00 -0.16 -0.26 0.00 0.00 0.00 -0.03 8 1 0.22 -0.07 0.00 0.26 -0.18 0.00 0.00 0.00 0.00 9 1 0.06 -0.18 0.00 0.12 -0.54 0.00 0.00 0.00 0.00 10 1 0.04 -0.03 0.00 -0.20 -0.29 0.00 0.00 0.00 0.00 11 1 0.16 -0.08 0.00 0.10 -0.14 0.00 0.00 0.00 0.00 12 6 0.08 -0.05 0.00 -0.03 0.05 0.00 0.00 0.00 -0.06 13 1 -0.45 0.18 0.11 0.17 -0.21 -0.15 0.47 0.10 0.07 14 1 -0.26 0.52 0.00 0.13 -0.21 0.00 0.00 0.00 0.72 15 1 -0.45 0.18 -0.11 0.17 -0.21 0.15 -0.47 -0.10 0.07 16 8 0.03 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1535.6276 1552.1030 1645.4084 Red. masses -- 1.0937 2.0986 5.8919 Frc consts -- 1.5195 2.9787 9.3985 IR Inten -- 45.4738 59.1607 17.8342 Raman Activ -- 9.8074 3.1344 10.9697 Depolar (P) -- 0.7123 0.7431 0.7291 Depolar (U) -- 0.8320 0.8526 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.16 0.01 0.00 0.00 0.33 0.00 2 6 0.01 -0.01 0.00 -0.04 -0.09 0.00 -0.11 -0.25 0.00 3 6 -0.03 0.00 0.00 -0.11 0.06 0.00 -0.07 0.18 0.00 4 6 0.01 0.02 0.00 0.09 0.03 0.00 0.05 -0.35 0.00 5 6 0.00 -0.02 0.00 -0.09 -0.12 0.00 0.10 0.24 0.00 6 6 -0.03 0.01 0.00 -0.07 0.08 0.00 0.04 -0.16 0.00 7 1 0.02 0.00 0.00 0.33 0.23 0.00 0.38 0.16 0.00 8 1 0.09 -0.03 0.00 0.39 -0.08 0.00 0.20 0.12 0.00 9 1 0.03 -0.06 0.00 0.11 0.04 0.00 -0.12 0.42 0.00 10 1 0.04 0.02 0.00 0.35 0.27 0.00 -0.30 -0.10 0.00 11 1 0.09 -0.03 0.00 0.35 -0.04 0.00 -0.15 -0.12 0.00 12 6 -0.03 -0.04 0.00 -0.02 0.03 0.00 0.01 0.01 0.00 13 1 0.18 0.49 0.37 0.14 -0.25 -0.18 0.02 -0.01 -0.02 14 1 0.16 -0.34 0.00 0.05 -0.11 0.00 0.06 -0.07 0.00 15 1 0.18 0.49 -0.37 0.14 -0.25 0.18 0.02 -0.01 0.02 16 8 -0.02 -0.01 0.00 -0.05 0.01 0.00 -0.02 -0.03 0.00 34 35 36 A A A Frequencies -- 1666.2522 3023.2824 3080.9688 Red. masses -- 5.5529 1.0349 1.1066 Frc consts -- 9.0834 5.5731 6.1888 IR Inten -- 68.5042 52.5501 46.4058 Raman Activ -- 19.3039 117.1070 53.2190 Depolar (P) -- 0.6391 0.0291 0.7500 Depolar (U) -- 0.7798 0.0565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.15 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.25 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.27 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 8 1 -0.35 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.12 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.37 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.09 13 1 0.09 -0.07 -0.06 -0.04 -0.38 0.56 0.06 0.41 -0.57 14 1 0.02 -0.07 0.00 0.26 0.15 0.00 0.00 0.00 0.02 15 1 0.09 -0.07 0.06 -0.04 -0.38 -0.56 -0.06 -0.41 -0.57 16 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3154.6875 3182.6960 3190.5568 Red. masses -- 1.0996 1.0851 1.0892 Frc consts -- 6.4474 6.4760 6.5329 IR Inten -- 27.1083 2.0704 15.6235 Raman Activ -- 116.5168 46.8881 111.0700 Depolar (P) -- 0.4969 0.5689 0.7485 Depolar (U) -- 0.6639 0.7252 0.8562 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 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 4 6 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.04 0.05 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 1 0.02 -0.03 0.00 0.10 -0.11 0.00 -0.09 0.11 0.00 8 1 0.00 0.01 0.00 0.20 0.64 0.00 -0.18 -0.58 0.00 9 1 0.00 0.00 0.00 -0.50 -0.11 0.00 -0.08 -0.01 0.00 10 1 0.00 0.00 0.00 0.32 -0.36 0.00 0.49 -0.54 0.00 11 1 0.00 0.00 0.00 0.05 0.14 0.00 0.08 0.25 0.00 12 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.10 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.83 0.48 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 15 1 0.00 0.10 0.17 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3206.9112 3215.5330 3222.7721 Red. masses -- 1.0928 1.0952 1.0927 Frc consts -- 6.6219 6.6718 6.6865 IR Inten -- 30.3228 13.1689 7.9325 Raman Activ -- 71.8867 156.3864 136.8577 Depolar (P) -- 0.4091 0.1344 0.1415 Depolar (U) -- 0.5807 0.2370 0.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.05 -0.06 0.00 3 6 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 4 6 -0.07 -0.01 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 5 6 -0.01 0.02 0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.04 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 7 1 0.14 -0.16 0.00 -0.12 0.13 0.00 -0.62 0.70 0.00 8 1 0.08 0.28 0.00 -0.02 -0.08 0.00 0.08 0.27 0.00 9 1 0.75 0.16 0.00 -0.32 -0.07 0.00 0.16 0.03 0.00 10 1 0.13 -0.15 0.00 -0.29 0.32 0.00 0.06 -0.07 0.00 11 1 0.15 0.46 0.00 0.26 0.77 0.00 -0.02 -0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 358.307541157.151951503.94252 X 0.99975 -0.02228 0.00023 Y 0.02228 0.99975 -0.00015 Z -0.00023 0.00015 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24173 0.07485 0.05759 Rotational constants (GHZ): 5.03685 1.55964 1.20001 Zero-point vibrational energy 350842.9 (Joules/Mol) 83.85345 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.27 308.61 374.04 403.31 612.96 (Kelvin) 644.56 750.97 806.79 905.97 1011.47 1104.65 1155.67 1196.01 1284.51 1376.02 1413.59 1457.94 1513.46 1558.92 1601.40 1704.73 1710.93 1736.69 1753.33 1865.36 1944.54 1976.86 2154.89 2166.75 2188.28 2209.42 2233.13 2367.37 2397.36 4349.82 4432.82 4538.89 4579.18 4590.49 4614.02 4626.43 4636.84 Zero-point correction= 0.133629 (Hartree/Particle) Thermal correction to Energy= 0.140476 Thermal correction to Enthalpy= 0.141420 Thermal correction to Gibbs Free Energy= 0.102584 Sum of electronic and zero-point Energies= -346.637692 Sum of electronic and thermal Energies= -346.630845 Sum of electronic and thermal Enthalpies= -346.629901 Sum of electronic and thermal Free Energies= -346.668737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.150 26.260 81.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.924 Vibrational 86.372 20.298 13.864 Vibration 1 0.602 1.954 3.589 Vibration 2 0.644 1.819 2.005 Vibration 3 0.668 1.746 1.662 Vibration 4 0.680 1.710 1.532 Vibration 5 0.788 1.414 0.872 Vibration 6 0.807 1.365 0.802 Vibration 7 0.877 1.201 0.605 Vibration 8 0.916 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.652735D-47 -47.185263 -108.648083 Total V=0 0.190404D+15 14.279675 32.880168 Vib (Bot) 0.523015D-60 -60.281486 -138.803250 Vib (Bot) 1 0.220192D+01 0.342802 0.789331 Vib (Bot) 2 0.924274D+00 -0.034199 -0.078746 Vib (Bot) 3 0.747138D+00 -0.126599 -0.291505 Vib (Bot) 4 0.685773D+00 -0.163819 -0.377208 Vib (Bot) 5 0.410246D+00 -0.386955 -0.890997 Vib (Bot) 6 0.383414D+00 -0.416333 -0.958641 Vib (Bot) 7 0.308698D+00 -0.510467 -1.175393 Vib (Bot) 8 0.276968D+00 -0.557570 -1.283853 Vib (V=0) 0.152564D+02 1.183453 2.725000 Vib (V=0) 1 0.275798D+01 0.440591 1.014498 Vib (V=0) 2 0.155085D+01 0.190569 0.438802 Vib (V=0) 3 0.139901D+01 0.145820 0.335764 Vib (V=0) 4 0.134870D+01 0.129914 0.299138 Vib (V=0) 5 0.114676D+01 0.059474 0.136943 Vib (V=0) 6 0.113008D+01 0.053111 0.122292 Vib (V=0) 7 0.108762D+01 0.036476 0.083989 Vib (V=0) 8 0.107159D+01 0.030027 0.069140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603119 Rotational 0.282674D+06 5.451285 12.552048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034430 0.000145130 0.000001624 2 6 0.000040710 0.000014633 -0.000000393 3 6 -0.000007265 -0.000053592 0.000000100 4 6 -0.000055414 0.000015920 -0.000000137 5 6 0.000118484 0.000009620 -0.000000097 6 6 -0.000090987 -0.000139347 0.000000338 7 1 -0.000057943 -0.000007746 -0.000000386 8 1 0.000001374 0.000027687 0.000000016 9 1 0.000017218 -0.000017557 0.000000061 10 1 0.000015999 0.000001975 -0.000000020 11 1 0.000055527 0.000009831 0.000000039 12 6 0.000080291 -0.000073820 0.000001787 13 1 -0.000029569 0.000008599 -0.000005644 14 1 0.000019246 0.000082747 0.000000050 15 1 -0.000029547 0.000008305 0.000005049 16 8 -0.000112555 -0.000032384 -0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145130 RMS 0.000048993 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000034( 1) 0.000145( 17) 0.000002( 33) 2 C 0.000041( 2) 0.000015( 18) 0.000000( 34) 3 C -0.000007( 3) -0.000054( 19) 0.000000( 35) 4 C -0.000055( 4) 0.000016( 20) 0.000000( 36) 5 C 0.000118( 5) 0.000010( 21) 0.000000( 37) 6 C -0.000091( 6) -0.000139( 22) 0.000000( 38) 7 H -0.000058( 7) -0.000008( 23) 0.000000( 39) 8 H 0.000001( 8) 0.000028( 24) 0.000000( 40) 9 H 0.000017( 9) -0.000018( 25) 0.000000( 41) 10 H 0.000016( 10) 0.000002( 26) 0.000000( 42) 11 H 0.000056( 11) 0.000010( 27) 0.000000( 43) 12 C 0.000080( 12) -0.000074( 28) 0.000002( 44) 13 H -0.000030( 13) 0.000009( 29) -0.000006( 45) 14 H 0.000019( 14) 0.000083( 30) 0.000000( 46) 15 H -0.000030( 15) 0.000008( 31) 0.000005( 47) 16 O -0.000113( 16) -0.000032( 32) -0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000145130 RMS 0.000048993 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 --- 0.00120 0.00236 0.00778 0.01126 0.01589 Eigenvalues --- 0.02719 0.02929 0.02984 0.04963 0.05321 Eigenvalues --- 0.05684 0.06042 0.07208 0.07374 0.08093 Eigenvalues --- 0.10140 0.10173 0.11022 0.12798 0.13912 Eigenvalues --- 0.16357 0.17916 0.18528 0.20355 0.20684 Eigenvalues --- 0.25645 0.27237 0.34360 0.45178 0.46963 Eigenvalues --- 0.64476 0.68603 0.76639 0.77694 0.82395 Eigenvalues --- 0.86777 0.94813 1.01870 1.09276 1.13335 Eigenvalues --- 1.28074 1.30469 Angle between quadratic step and forces= 71.27 degrees. Linear search not attempted -- first point. TrRot= -0.000046 -0.000042 -0.000029 0.000001 -0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.74405 0.00003 0.00000 -0.00034 -0.00038 -0.74443 Y1 -0.66867 0.00015 0.00000 0.00028 0.00024 -0.66844 Z1 -0.00003 0.00000 0.00000 -0.00011 -0.00015 -0.00018 X2 1.90097 0.00004 0.00000 -0.00030 -0.00035 1.90062 Y2 -0.65575 0.00001 0.00000 -0.00009 -0.00013 -0.65587 Z2 -0.00021 0.00000 0.00000 -0.00013 -0.00014 -0.00035 X3 3.18888 -0.00001 0.00000 -0.00005 -0.00010 3.18878 Y3 1.65322 -0.00005 0.00000 -0.00040 -0.00044 1.65278 Z3 0.00023 0.00000 0.00000 -0.00002 -0.00003 0.00020 X4 1.87828 -0.00006 0.00000 -0.00003 -0.00009 1.87820 Y4 3.93531 0.00002 0.00000 -0.00032 -0.00036 3.93495 Z4 0.00084 0.00000 0.00000 0.00008 0.00006 0.00091 X5 -0.76645 0.00012 0.00000 0.00018 0.00012 -0.76632 Y5 3.90325 0.00001 0.00000 -0.00014 -0.00018 3.90306 Z5 0.00102 0.00000 0.00000 0.00008 0.00004 0.00107 X6 -2.07416 -0.00009 0.00000 -0.00035 -0.00040 -2.07456 Y6 1.62526 -0.00014 0.00000 -0.00007 -0.00011 1.62515 Z6 0.00058 0.00000 0.00000 -0.00001 -0.00006 0.00053 X7 2.96561 -0.00006 0.00000 -0.00132 -0.00137 2.96425 Y7 -2.40627 -0.00001 0.00000 -0.00061 -0.00065 -2.40691 Z7 -0.00066 0.00000 0.00000 -0.00024 -0.00024 -0.00090 X8 5.24317 0.00000 0.00000 -0.00005 -0.00010 5.24307 Y8 1.64594 0.00003 0.00000 0.00005 0.00002 1.64597 Z8 0.00009 0.00000 0.00000 -0.00003 -0.00002 0.00007 X9 2.89519 0.00002 0.00000 0.00031 0.00025 2.89545 Y9 5.71812 -0.00002 0.00000 -0.00054 -0.00058 5.71755 Z9 0.00118 0.00000 0.00000 0.00016 0.00015 0.00133 X10 -1.81792 0.00002 0.00000 0.00049 0.00043 -1.81748 Y10 5.66779 0.00000 0.00000 0.00004 0.00000 5.66778 Z10 0.00150 0.00000 0.00000 0.00016 0.00012 0.00161 X11 -4.12508 0.00006 0.00000 -0.00020 -0.00025 -4.12532 Y11 1.56502 0.00001 0.00000 0.00026 0.00021 1.56523 Z11 0.00071 0.00000 0.00000 -0.00001 -0.00006 0.00064 X12 -0.96778 0.00008 0.00000 0.00075 0.00071 -0.96707 Y12 -5.17929 -0.00007 0.00000 0.00032 0.00027 -5.17901 Z12 -0.00149 0.00000 0.00000 0.00012 0.00008 -0.00141 X13 0.21051 -0.00003 0.00000 0.00045 0.00040 0.21091 Y13 -5.43198 0.00001 0.00000 0.00095 0.00091 -5.43108 Z13 1.68851 -0.00001 0.00000 0.00032 0.00029 1.68880 X14 -2.46728 0.00002 0.00000 0.00089 0.00086 -2.46642 Y14 -6.59645 0.00008 0.00000 0.00046 0.00041 -6.59604 Z14 -0.00190 0.00000 0.00000 0.00023 0.00019 -0.00171 X15 0.21014 -0.00003 0.00000 0.00059 0.00057 0.21070 Y15 -5.43060 0.00001 0.00000 0.00050 0.00046 -5.43014 Z15 -1.69196 0.00001 0.00000 0.00008 0.00005 -1.69191 X16 -2.20106 -0.00011 0.00000 -0.00028 -0.00032 -2.20138 Y16 -2.80144 -0.00003 0.00000 -0.00003 -0.00008 -2.80152 Z16 -0.00039 0.00000 0.00000 -0.00024 -0.00028 -0.00068 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.474855D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 22:59:56 2010.