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= 3744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Benzyl alcohol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38056 -0.35514 0.10166 C 1.02006 -0.33414 0.11091 C 1.7104 0.87802 0.12227 C 1.00931 2.08607 0.12871 C -0.38654 2.07423 0.11829 C -1.07499 0.86008 0.0994 H 1.55996 -1.27672 0.10247 H 2.79747 0.88 0.12789 H 1.5473 3.03032 0.13755 H -0.94004 3.00973 0.11518 H -2.16321 0.85617 0.0801 C -1.12772 -1.67548 0.11713 H -1.21593 -2.05054 1.144 H -2.15379 -1.52452 -0.25567 O -0.46569 -2.71578 -0.59273 H -0.32597 -2.40012 -1.49988 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 -0.380560 -0.355139 0.101663 2 6 0 1.020056 -0.334136 0.110906 3 6 0 1.710400 0.878020 0.122271 4 6 0 1.009307 2.086071 0.128706 5 6 0 -0.386539 2.074229 0.118293 6 6 0 -1.074986 0.860084 0.099403 7 1 0 1.559963 -1.276721 0.102470 8 1 0 2.797471 0.879998 0.127890 9 1 0 1.547302 3.030324 0.137547 10 1 0 -0.940036 3.009731 0.115184 11 1 0 -2.163213 0.856166 0.080095 12 6 0 -1.127720 -1.675479 0.117130 13 1 0 -1.215926 -2.050538 1.144000 14 1 0 -2.153792 -1.524517 -0.255670 15 8 0 -0.465694 -2.715778 -0.592734 16 1 0 -0.325970 -2.400123 -1.499875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400804 0.000000 3 C 2.427596 1.395000 0.000000 4 C 2.809265 2.420296 1.396768 0.000000 5 C 2.429433 2.789047 2.414143 1.395935 0.000000 6 C 1.399643 2.411534 2.785537 2.418301 1.395874 7 H 2.148242 1.086295 2.160077 3.407680 3.875304 8 H 3.409711 2.152582 1.087087 2.156882 3.400617 9 H 3.896063 3.405626 2.158529 1.086798 2.157366 10 H 3.411092 3.876006 3.401331 2.157144 1.086983 11 H 2.155360 3.398672 3.873904 3.402927 2.154462 12 C 1.517163 2.532229 3.817762 4.326231 3.822258 13 H 2.158397 3.002155 4.264243 4.805623 4.330549 14 H 2.153945 3.409501 4.565852 4.815525 4.026661 15 O 2.462123 2.893922 4.261690 5.074826 4.843139 16 H 2.598050 2.945286 4.186214 4.955924 4.758357 6 7 8 9 10 6 C 0.000000 7 H 3.392477 0.000000 8 H 3.872612 2.486666 0.000000 9 H 3.404084 4.307207 2.487352 0.000000 10 H 2.153936 4.962240 4.301730 2.487523 0.000000 11 H 1.088406 4.290891 4.960971 4.300952 2.476940 12 C 2.536173 2.717142 4.683770 5.413016 4.688967 13 H 3.095605 3.064170 5.072265 5.870565 5.171160 14 H 2.641254 3.739203 5.517591 5.882116 4.708517 15 O 3.692842 2.580209 4.908884 6.132141 5.788574 16 H 3.707785 2.717772 4.812972 5.973279 5.679085 11 12 13 14 15 11 H 0.000000 12 C 2.735478 0.000000 13 H 3.237000 1.096773 0.000000 14 H 2.404262 1.102085 1.765040 0.000000 15 O 4.011615 1.422817 2.005402 2.093416 0.000000 16 H 4.058964 1.944896 2.811460 2.378164 0.970601 16 16 H 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 -0.446221 0.253638 0.133566 2 6 0 0.022474 -1.066033 0.165922 3 6 0 1.386533 -1.336352 0.055030 4 6 0 2.301184 -0.290128 -0.085642 5 6 0 1.842531 1.027857 -0.120091 6 6 0 0.476456 1.295353 -0.016421 7 1 0 -0.693804 -1.875784 0.272158 8 1 0 1.736653 -2.365206 0.080189 9 1 0 3.363839 -0.500917 -0.172033 10 1 0 2.546638 1.847635 -0.237259 11 1 0 0.122774 2.323968 -0.054987 12 6 0 -1.927714 0.545007 0.282111 13 1 0 -2.207085 0.564177 1.342534 14 1 0 -2.150776 1.545049 -0.123783 15 8 0 -2.766832 -0.448282 -0.295529 16 1 0 -2.515036 -0.528715 -1.229442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8384372 1.4704371 1.1625867 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.843235881729 0.479305514859 0.252403505879 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 -0.843235881729 0.479305514859 0.252403505879 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 -0.843235881729 0.479305514859 0.252403505879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.843235881729 0.479305514859 0.252403505879 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.042469480950 -2.014510537340 0.313546487916 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 0.042469480950 -2.014510537340 0.313546487916 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 0.042469480950 -2.014510537340 0.313546487916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.042469480950 -2.014510537340 0.313546487916 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.620167364278 -2.525339358748 0.103991326867 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 2.620167364278 -2.525339358748 0.103991326867 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 2.620167364278 -2.525339358748 0.103991326867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.620167364278 -2.525339358748 0.103991326867 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.348608356012 -0.548263248977 -0.161839607927 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 4.348608356012 -0.548263248977 -0.161839607927 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 4.348608356012 -0.548263248977 -0.161839607927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.348608356012 -0.548263248977 -0.161839607927 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.481878758897 1.942367851975 -0.226938803359 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 3.481878758897 1.942367851975 -0.226938803359 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 3.481878758897 1.942367851975 -0.226938803359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.481878758897 1.942367851975 -0.226938803359 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.900370755038 2.447863097482 -0.031031413360 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 0.900370755038 2.447863097482 -0.031031413360 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 0.900370755038 2.447863097482 -0.031031413360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.900370755038 2.447863097482 -0.031031413360 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.311099162865 -3.544718809909 0.514303975266 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 -1.311099162865 -3.544718809909 0.514303975266 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.281799450480 -4.469591119800 0.151535997131 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 3.281799450480 -4.469591119800 0.151535997131 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.356734793469 -0.946596765894 -0.325095363436 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 6.356734793469 -0.946596765894 -0.325095363436 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.812448469890 3.491524409050 -0.448354839100 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 4.812448469890 3.491524409050 -0.448354839100 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.232009038283 4.391663789128 -0.103909946659 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 0.232009038283 4.391663789128 -0.103909946659 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.642851968219 1.029913199455 0.533113143705 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -3.642851968219 1.029913199455 0.533113143705 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -3.642851968219 1.029913199455 0.533113143705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.642851968219 1.029913199455 0.533113143705 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.170786002462 1.066140274510 2.537021803840 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 -4.170786002462 1.066140274510 2.537021803840 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.064377681298 2.919719826872 -0.233916116628 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 -4.064377681298 2.919719826872 -0.233916116628 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 43 S 6 bf 120 - 120 -5.228555105147 -0.847129277955 -0.558468039844 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 O15 Shell 44 SP 3 bf 121 - 124 -5.228555105147 -0.847129277955 -0.558468039844 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 O15 Shell 45 SP 1 bf 125 - 128 -5.228555105147 -0.847129277955 -0.558468039844 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 46 D 1 bf 129 - 134 -5.228555105147 -0.847129277955 -0.558468039844 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -4.752729255685 -0.999126492547 -2.323309029984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -4.752729255685 -0.999126492547 -2.323309029984 0.1612777588D+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 340.2360122525 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) = -346.770607847 A.U. after 14 cycles Convg = 0.3882D-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. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 70.37 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 -- -19.14660 -10.23508 -10.19401 -10.19073 -10.18990 Alpha occ. eigenvalues -- -10.18981 -10.18916 -10.18623 -1.01838 -0.85205 Alpha occ. eigenvalues -- -0.76140 -0.74265 -0.67467 -0.60401 -0.58618 Alpha occ. eigenvalues -- -0.52207 -0.49390 -0.46111 -0.44039 -0.43683 Alpha occ. eigenvalues -- -0.41992 -0.41480 -0.36360 -0.35784 -0.34236 Alpha occ. eigenvalues -- -0.32387 -0.27637 -0.24958 -0.24168 Alpha virt. eigenvalues -- -0.00361 -0.00073 0.08517 0.09702 0.12632 Alpha virt. eigenvalues -- 0.13890 0.15187 0.16333 0.18289 0.18723 Alpha virt. eigenvalues -- 0.19256 0.22556 0.25403 0.30658 0.32051 Alpha virt. eigenvalues -- 0.33296 0.34649 0.47073 0.51933 0.52121 Alpha virt. eigenvalues -- 0.53424 0.54847 0.57261 0.58273 0.59550 Alpha virt. eigenvalues -- 0.59884 0.61469 0.61730 0.62274 0.63694 Alpha virt. eigenvalues -- 0.66874 0.69461 0.71646 0.74819 0.76196 Alpha virt. eigenvalues -- 0.80546 0.83056 0.83837 0.84549 0.85680 Alpha virt. eigenvalues -- 0.88273 0.90813 0.92296 0.93379 0.94631 Alpha virt. eigenvalues -- 0.99130 1.02998 1.03872 1.09599 1.10916 Alpha virt. eigenvalues -- 1.11949 1.17463 1.18697 1.22791 1.25769 Alpha virt. eigenvalues -- 1.29915 1.40082 1.43382 1.44282 1.45912 Alpha virt. eigenvalues -- 1.48100 1.49419 1.51385 1.59524 1.66822 Alpha virt. eigenvalues -- 1.74193 1.78893 1.80638 1.82022 1.89463 Alpha virt. eigenvalues -- 1.91211 1.92343 1.97710 2.01611 2.05974 Alpha virt. eigenvalues -- 2.07988 2.09012 2.14029 2.14964 2.16898 Alpha virt. eigenvalues -- 2.22174 2.24729 2.30312 2.30995 2.34469 Alpha virt. eigenvalues -- 2.37210 2.46045 2.47647 2.58111 2.58876 Alpha virt. eigenvalues -- 2.65513 2.71973 2.73665 2.73729 2.78748 Alpha virt. eigenvalues -- 2.86354 2.88245 3.06865 3.40933 3.75512 Alpha virt. eigenvalues -- 4.08724 4.11555 4.12256 4.26012 4.33008 Alpha virt. eigenvalues -- 4.41260 4.69576 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14660 -10.23508 -10.19401 -10.19073 -10.18990 1 1 C 1S -0.00001 0.00272 0.99003 -0.02649 -0.04830 2 2S 0.00000 -0.00014 0.04957 -0.00144 -0.00289 3 2PX 0.00000 0.00025 0.00007 -0.00013 -0.00021 4 2PY 0.00004 -0.00006 0.00000 -0.00007 -0.00021 5 2PZ 0.00002 0.00000 0.00000 0.00002 0.00003 6 3S 0.00089 0.00480 -0.01865 -0.00022 0.00913 7 3PX 0.00025 -0.00373 -0.00231 -0.00004 0.00466 8 3PY -0.00135 0.00138 0.00038 0.00023 0.00070 9 3PZ -0.00003 0.00021 0.00025 -0.00002 -0.00047 10 4XX -0.00008 -0.00035 -0.00918 0.00020 0.00021 11 4YY 0.00000 -0.00022 -0.00902 0.00016 0.00010 12 4ZZ -0.00003 -0.00019 -0.00938 0.00021 0.00030 13 4XY -0.00005 0.00006 0.00004 -0.00001 -0.00007 14 4XZ -0.00002 0.00000 -0.00004 0.00000 0.00001 15 4YZ -0.00002 0.00000 -0.00002 0.00000 0.00002 16 2 C 1S 0.00000 -0.00002 0.03379 0.00068 -0.04069 17 2S 0.00003 -0.00010 0.00114 -0.00015 -0.00161 18 2PX -0.00001 0.00012 0.00007 -0.00004 0.00019 19 2PY 0.00002 -0.00003 -0.00034 -0.00003 -0.00002 20 2PZ -0.00001 -0.00003 0.00001 0.00001 -0.00001 21 3S -0.00063 -0.00051 0.00680 0.00135 -0.00656 22 3PX 0.00054 -0.00121 0.00063 0.00076 -0.00307 23 3PY -0.00113 0.00090 0.00319 0.00049 -0.00216 24 3PZ 0.00008 0.00015 -0.00023 -0.00010 0.00039 25 4XX 0.00004 -0.00006 -0.00058 0.00001 0.00059 26 4YY -0.00006 0.00014 -0.00075 0.00001 0.00059 27 4ZZ 0.00002 -0.00007 -0.00051 -0.00007 0.00054 28 4XY 0.00001 0.00003 0.00011 -0.00001 -0.00006 29 4XZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 30 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00005 0.00210 0.04902 -0.49464 32 2S 0.00003 -0.00020 0.00016 0.00235 -0.02478 33 2PX -0.00001 0.00001 0.00003 -0.00006 0.00010 34 2PY -0.00001 -0.00002 -0.00001 -0.00009 -0.00002 35 2PZ 0.00001 0.00001 0.00000 0.00001 -0.00001 36 3S -0.00034 0.00192 -0.00297 -0.00180 0.01051 37 3PX 0.00049 -0.00114 0.00042 0.00063 -0.00156 38 3PY 0.00031 0.00066 -0.00180 -0.00069 0.00299 39 3PZ -0.00009 0.00001 0.00005 -0.00002 -0.00002 40 4XX -0.00002 0.00004 0.00004 -0.00049 0.00469 41 4YY 0.00001 -0.00002 0.00002 -0.00044 0.00470 42 4ZZ 0.00001 -0.00009 0.00001 -0.00051 0.00473 43 4XY 0.00000 -0.00002 -0.00003 0.00001 0.00002 44 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00036 0.19153 -0.33315 47 2S 0.00000 0.00002 -0.00023 0.00901 -0.01616 48 2PX 0.00001 0.00002 0.00003 0.00013 -0.00008 49 2PY 0.00000 0.00000 -0.00001 -0.00027 -0.00010 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 3S -0.00018 -0.00086 0.00312 0.00337 -0.00300 52 3PX -0.00002 0.00066 -0.00178 -0.00196 0.00323 53 3PY 0.00025 -0.00041 0.00038 0.00175 -0.00017 54 3PZ 0.00000 0.00000 0.00014 0.00007 -0.00029 55 4XX 0.00000 -0.00001 -0.00001 -0.00199 0.00333 56 4YY 0.00000 0.00000 0.00001 -0.00218 0.00340 57 4ZZ 0.00000 -0.00001 -0.00008 -0.00203 0.00337 58 4XY -0.00001 0.00001 0.00000 0.00002 0.00001 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 61 5 C 1S 0.00001 -0.00004 0.00518 0.91684 -0.17776 62 2S 0.00003 -0.00016 0.00031 0.04563 -0.00926 63 2PX 0.00000 0.00003 0.00004 -0.00005 0.00032 64 2PY 0.00000 0.00002 -0.00001 -0.00009 -0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S -0.00023 0.00127 -0.00285 -0.01343 0.00972 67 3PX 0.00003 -0.00063 0.00098 0.00148 -0.00391 68 3PY 0.00012 -0.00072 0.00155 0.00199 -0.00203 69 3PZ 0.00001 0.00005 -0.00017 -0.00023 0.00047 70 4XX -0.00001 0.00002 0.00002 -0.00869 0.00140 71 4YY 0.00000 -0.00001 -0.00004 -0.00866 0.00154 72 4ZZ 0.00001 -0.00007 -0.00002 -0.00889 0.00158 73 4XY 0.00000 0.00000 0.00001 -0.00003 0.00006 74 4XZ 0.00000 -0.00001 -0.00001 -0.00002 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00000 -0.00003 0.06576 0.32384 0.77099 77 2S -0.00001 -0.00007 0.00273 0.01566 0.03893 78 2PX -0.00003 0.00007 0.00021 -0.00030 0.00013 79 2PY -0.00002 -0.00003 0.00029 0.00004 -0.00022 80 2PZ 0.00002 -0.00002 -0.00003 0.00003 0.00002 81 3S 0.00046 -0.00057 0.00650 0.00121 -0.01781 82 3PX -0.00014 -0.00007 -0.00073 0.00186 -0.00172 83 3PY 0.00001 0.00005 -0.00320 -0.00120 0.00484 84 3PZ -0.00001 0.00009 0.00024 -0.00009 -0.00017 85 4XX 0.00003 -0.00007 -0.00097 -0.00337 -0.00703 86 4YY 0.00000 0.00009 -0.00097 -0.00322 -0.00717 87 4ZZ 0.00001 -0.00006 -0.00083 -0.00330 -0.00730 88 4XY 0.00000 0.00001 -0.00015 0.00001 0.00005 89 4XZ -0.00001 -0.00001 0.00003 0.00001 -0.00003 90 4YZ -0.00001 -0.00002 0.00003 -0.00001 -0.00002 91 7 H 1S 0.00007 -0.00010 -0.00001 0.00003 -0.00005 92 2S -0.00042 0.00020 0.00046 0.00028 -0.00084 93 8 H 1S 0.00003 0.00000 -0.00006 -0.00006 0.00028 94 2S 0.00008 0.00030 -0.00034 -0.00001 -0.00019 95 9 H 1S 0.00002 -0.00004 0.00005 -0.00008 0.00007 96 2S 0.00003 -0.00015 0.00046 0.00082 -0.00126 97 10 H 1S 0.00000 0.00002 -0.00007 -0.00042 0.00014 98 2S -0.00003 0.00034 -0.00035 0.00123 0.00047 99 11 H 1S 0.00000 -0.00002 -0.00004 -0.00013 -0.00038 100 2S -0.00012 -0.00006 0.00052 0.00091 0.00038 101 12 C 1S 0.00000 0.99306 -0.00293 0.00007 0.00015 102 2S 0.00021 0.04954 -0.00022 -0.00012 -0.00003 103 2PX -0.00025 -0.00025 -0.00025 0.00000 0.00003 104 2PY -0.00026 -0.00046 0.00007 -0.00001 -0.00003 105 2PZ -0.00009 -0.00023 0.00010 0.00000 0.00000 106 3S -0.00158 -0.01851 0.00232 0.00039 0.00078 107 3PX 0.00106 -0.00192 0.00140 0.00027 0.00022 108 3PY 0.00108 0.00052 -0.00009 0.00007 -0.00012 109 3PZ 0.00004 0.00001 -0.00046 -0.00002 -0.00004 110 4XX 0.00013 -0.00898 -0.00046 0.00003 0.00007 111 4YY 0.00012 -0.00879 -0.00014 -0.00002 0.00004 112 4ZZ 0.00002 -0.00879 -0.00002 -0.00004 0.00000 113 4XY 0.00013 0.00010 0.00005 0.00001 0.00000 114 4XZ 0.00007 0.00007 0.00004 -0.00001 -0.00001 115 4YZ 0.00007 0.00001 -0.00002 -0.00001 0.00000 116 13 H 1S 0.00013 0.00007 -0.00017 -0.00002 0.00000 117 2S 0.00021 0.00294 0.00059 -0.00002 0.00001 118 14 H 1S 0.00000 0.00003 -0.00008 -0.00004 -0.00001 119 2S -0.00007 0.00269 -0.00017 0.00001 -0.00002 120 15 O 1S 0.99279 -0.00012 0.00000 0.00000 0.00000 121 2S 0.02599 -0.00027 -0.00003 -0.00001 0.00000 122 2PX 0.00070 -0.00006 -0.00003 0.00000 0.00001 123 2PY 0.00049 -0.00011 -0.00003 0.00000 0.00000 124 2PZ -0.00059 -0.00008 -0.00002 -0.00001 0.00000 125 3S 0.01159 0.00270 -0.00018 0.00008 0.00002 126 3PX 0.00022 0.00036 0.00002 -0.00002 0.00001 127 3PY 0.00028 0.00030 0.00012 0.00000 -0.00002 128 3PZ 0.00039 0.00031 0.00015 0.00004 -0.00001 129 4XX -0.00800 -0.00032 0.00008 -0.00001 0.00001 130 4YY -0.00799 -0.00045 0.00001 -0.00001 -0.00001 131 4ZZ -0.00798 -0.00021 -0.00001 -0.00002 -0.00001 132 4XY -0.00006 -0.00030 0.00001 -0.00001 0.00000 133 4XZ 0.00002 -0.00017 0.00000 0.00000 0.00000 134 4YZ 0.00000 -0.00028 0.00006 0.00000 -0.00001 135 16 H 1S 0.00040 0.00000 -0.00009 0.00002 0.00002 136 2S -0.00105 0.00039 0.00036 -0.00001 -0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18981 -10.18916 -10.18623 -1.01838 -0.85205 1 1 C 1S -0.03718 -0.00047 -0.03420 -0.01858 -0.10131 2 2S -0.00224 -0.00034 -0.00234 0.03296 0.19482 3 2PX -0.00021 -0.00006 -0.00021 -0.02170 0.05239 4 2PY -0.00011 -0.00002 0.00034 -0.00275 -0.00723 5 2PZ 0.00003 0.00001 0.00000 -0.00102 -0.00354 6 3S 0.00509 0.00648 0.00987 0.02246 0.11524 7 3PX 0.00299 0.00426 0.00479 -0.01512 0.01140 8 3PY 0.00113 -0.00079 -0.00309 0.00581 -0.00504 9 3PZ -0.00037 -0.00034 -0.00030 -0.00215 -0.00098 10 4XX 0.00019 -0.00004 0.00007 0.00497 0.00115 11 4YY 0.00014 -0.00001 -0.00014 -0.00108 0.00280 12 4ZZ 0.00022 -0.00010 0.00012 -0.00221 -0.01079 13 4XY -0.00006 0.00000 0.00003 -0.00016 0.00014 14 4XZ 0.00001 -0.00001 0.00001 -0.00012 -0.00149 15 4YZ 0.00001 -0.00001 0.00001 -0.00001 -0.00085 16 2 C 1S 0.05496 -0.04052 0.98906 -0.00712 -0.09255 17 2S 0.00242 -0.00157 0.04975 0.01187 0.17603 18 2PX -0.00027 0.00013 0.00020 -0.00605 0.03436 19 2PY 0.00003 -0.00001 0.00023 0.00547 0.04830 20 2PZ 0.00002 -0.00001 -0.00006 -0.00051 -0.00603 21 3S 0.00118 -0.00835 -0.02111 0.01467 0.11308 22 3PX 0.00060 -0.00360 -0.00362 0.00089 0.00707 23 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0.01003 -0.00036 0.09158 0.00028 -0.00073 136 2S 0.00437 -0.00035 0.04709 0.00059 -0.00058 131 132 133 134 135 131 4ZZ 0.00302 132 4XY 0.00000 0.00123 133 4XZ 0.00000 0.00000 0.00143 134 4YZ 0.00000 0.00000 0.00000 0.00098 135 16 H 1S 0.01142 -0.00002 0.00247 -0.00020 0.19754 136 2S 0.00561 0.00000 0.00025 -0.00003 0.06776 136 136 2S 0.07525 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71380 3 2PX 0.73926 4 2PY 0.76504 5 2PZ 0.56845 6 3S 0.47433 7 3PX 0.13430 8 3PY 0.10877 9 3PZ 0.39673 10 4XX 0.00276 11 4YY 0.00101 12 4ZZ -0.02280 13 4XY 0.01283 14 4XZ 0.00502 15 4YZ 0.00618 16 2 C 1S 1.99190 17 2S 0.70888 18 2PX 0.75922 19 2PY 0.75454 20 2PZ 0.56527 21 3S 0.53442 22 3PX 0.18717 23 3PY 0.23437 24 3PZ 0.42897 25 4XX 0.00466 26 4YY 0.00587 27 4ZZ -0.02401 28 4XY 0.01452 29 4XZ 0.00439 30 4YZ 0.00381 31 3 C 1S 1.99189 32 2S 0.71102 33 2PX 0.75957 34 2PY 0.75128 35 2PZ 0.56347 36 3S 0.51802 37 3PX 0.17848 38 3PY 0.22092 39 3PZ 0.42481 40 4XX 0.00098 41 4YY 0.01217 42 4ZZ -0.02411 43 4XY 0.01213 44 4XZ 0.00575 45 4YZ 0.00246 46 4 C 1S 1.99188 47 2S 0.71090 48 2PX 0.74905 49 2PY 0.75991 50 2PZ 0.56684 51 3S 0.51392 52 3PX 0.22527 53 3PY 0.17588 54 3PZ 0.42608 55 4XX 0.01350 56 4YY 0.00047 57 4ZZ -0.02401 58 4XY 0.01115 59 4XZ 0.00227 60 4YZ 0.00594 61 5 C 1S 1.99189 62 2S 0.71108 63 2PX 0.75461 64 2PY 0.75545 65 2PZ 0.56486 66 3S 0.51609 67 3PX 0.20170 68 3PY 0.19866 69 3PZ 0.42428 70 4XX 0.00417 71 4YY 0.00636 72 4ZZ -0.02406 73 4XY 0.01443 74 4XZ 0.00451 75 4YZ 0.00397 76 6 C 1S 1.99190 77 2S 0.70896 78 2PX 0.76020 79 2PY 0.74534 80 2PZ 0.57188 81 3S 0.52707 82 3PX 0.19571 83 3PY 0.23173 84 3PZ 0.43884 85 4XX 0.00141 86 4YY 0.01173 87 4ZZ -0.02412 88 4XY 0.01227 89 4XZ 0.00572 90 4YZ 0.00240 91 7 H 1S 0.52970 92 2S 0.32745 93 8 H 1S 0.53341 94 2S 0.33609 95 9 H 1S 0.53340 96 2S 0.33717 97 10 H 1S 0.53347 98 2S 0.33676 99 11 H 1S 0.53333 100 2S 0.34347 101 12 C 1S 1.99201 102 2S 0.68770 103 2PX 0.67422 104 2PY 0.66262 105 2PZ 0.71721 106 3S 0.54320 107 3PX 0.21740 108 3PY 0.22350 109 3PZ 0.32308 110 4XX 0.00191 111 4YY 0.00961 112 4ZZ 0.00783 113 4XY 0.01298 114 4XZ 0.00955 115 4YZ 0.00843 116 13 H 1S 0.53342 117 2S 0.30139 118 14 H 1S 0.53703 119 2S 0.33399 120 15 O 1S 1.99246 121 2S 0.90351 122 2PX 1.03740 123 2PY 1.01077 124 2PZ 0.86863 125 3S 0.97603 126 3PX 0.67612 127 3PY 0.63101 128 3PZ 0.48528 129 4XX -0.00643 130 4YY -0.00400 131 4ZZ 0.02540 132 4XY 0.00619 133 4XZ 0.00500 134 4YZ 0.00164 135 16 H 1S 0.47882 136 2S 0.13233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812277 0.524413 -0.025478 -0.035524 -0.016880 0.516923 2 C 0.524413 4.994091 0.514598 -0.033806 -0.044115 -0.044707 3 C -0.025478 0.514598 4.882654 0.545595 -0.027465 -0.043814 4 C -0.035524 -0.033806 0.545595 4.855521 0.551752 -0.036758 5 C -0.016880 -0.044115 -0.027465 0.551752 4.863193 0.523090 6 C 0.516923 -0.044707 -0.043814 -0.036758 0.523090 4.987139 7 H -0.046917 0.354693 -0.042916 0.004584 0.000342 0.006578 8 H 0.003774 -0.041085 0.357898 -0.043474 0.004544 0.000926 9 H 0.000713 0.004507 -0.043142 0.359172 -0.042973 0.004713 10 H 0.003657 0.000738 0.004668 -0.043168 0.357437 -0.040289 11 H -0.048867 0.006588 0.000401 0.004771 -0.045999 0.354534 12 C 0.338090 -0.063676 0.005731 0.000356 0.005399 -0.048109 13 H -0.028698 -0.007240 -0.000175 0.000036 -0.000282 0.001515 14 H -0.053624 0.007686 -0.000067 -0.000003 0.000071 -0.003764 15 O -0.050304 0.001466 0.000579 -0.000003 -0.000064 0.002240 16 H 0.004069 -0.000176 -0.000216 -0.000018 -0.000042 0.000812 7 8 9 10 11 12 1 C -0.046917 0.003774 0.000713 0.003657 -0.048867 0.338090 2 C 0.354693 -0.041085 0.004507 0.000738 0.006588 -0.063676 3 C -0.042916 0.357898 -0.043142 0.004668 0.000401 0.005731 4 C 0.004584 -0.043474 0.359172 -0.043168 0.004771 0.000356 5 C 0.000342 0.004544 -0.042973 0.357437 -0.045999 0.005399 6 C 0.006578 0.000926 0.004713 -0.040289 0.354534 -0.048109 7 H 0.583966 -0.005072 -0.000166 0.000017 -0.000155 -0.011996 8 H -0.005072 0.597873 -0.005549 -0.000186 0.000018 -0.000176 9 H -0.000166 -0.005549 0.599039 -0.005568 -0.000180 0.000009 10 H 0.000017 -0.000186 -0.005568 0.598648 -0.005579 -0.000148 11 H -0.000155 0.000018 -0.000180 -0.005579 0.612033 -0.009028 12 C -0.011996 -0.000176 0.000009 -0.000148 -0.009028 4.924453 13 H 0.000247 0.000003 0.000000 0.000003 0.000301 0.367968 14 H 0.000497 0.000003 0.000000 -0.000003 0.007910 0.355835 15 O 0.013965 0.000002 0.000000 0.000000 0.000034 0.262757 16 H -0.000518 0.000005 0.000000 0.000000 0.000011 -0.036213 13 14 15 16 1 C -0.028698 -0.053624 -0.050304 0.004069 2 C -0.007240 0.007686 0.001466 -0.000176 3 C -0.000175 -0.000067 0.000579 -0.000216 4 C 0.000036 -0.000003 -0.000003 -0.000018 5 C -0.000282 0.000071 -0.000064 -0.000042 6 C 0.001515 -0.003764 0.002240 0.000812 7 H 0.000247 0.000497 0.013965 -0.000518 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000000 0.000000 11 H 0.000301 0.007910 0.000034 0.000011 12 C 0.367968 0.355835 0.262757 -0.036213 13 H 0.577449 -0.044493 -0.040072 0.008247 14 H -0.044493 0.640778 -0.033705 -0.006106 15 O -0.040072 -0.033705 8.219107 0.232991 16 H 0.008247 -0.006106 0.232991 0.408312 Mulliken atomic charges: 1 1 C 0.102374 2 C -0.173976 3 C -0.128849 4 C -0.129034 5 C -0.128008 6 C -0.181030 7 H 0.142851 8 H 0.130496 9 H 0.129427 10 H 0.129771 11 H 0.123207 12 C -0.091252 13 H 0.165191 14 H 0.128986 15 O -0.608995 16 H 0.388842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.102374 2 C -0.031125 3 C 0.001646 4 C 0.000393 5 C 0.001764 6 C -0.057823 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.202925 13 H 0.000000 14 H 0.000000 15 O -0.220153 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039650 2 C -0.064969 3 C 0.006526 4 C -0.030811 5 C -0.003444 6 C -0.041704 7 H 0.046473 8 H 0.010512 9 H 0.014827 10 H 0.011398 11 H 0.014393 12 C 0.566688 13 H -0.059632 14 H -0.084244 15 O -0.596300 16 H 0.249937 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039650 2 C -0.018496 3 C 0.017038 4 C -0.015984 5 C 0.007953 6 C -0.027310 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.422812 13 H 0.000000 14 H 0.000000 15 O -0.346363 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.3359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1046 Y= 0.6713 Z= -0.8098 Tot= 1.5253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2033 YY= -43.2928 ZZ= -46.8400 XY= -2.1781 XZ= 1.4095 YZ= 0.4999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7580 YY= 3.1526 ZZ= -0.3946 XY= -2.1781 XZ= 1.4095 YZ= 0.4999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8361 YYY= -1.9490 ZZZ= -4.4610 XYY= -0.5703 XXY= 5.1605 XXZ= -6.4701 XZZ= -15.6778 YZZ= -1.8037 YYZ= -1.1845 XYZ= -2.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.4537 YYYY= -307.2725 ZZZZ= -64.0865 XXXY= -12.3091 XXXZ= 9.7834 YYYX= 3.0251 YYYZ= -1.4639 ZZZX= 11.9943 ZZZY= 4.0408 XXYY= -195.6950 XXZZ= -149.7666 YYZZ= -70.3642 XXYZ= 4.8202 YYXZ= 2.2425 ZZXY= 5.0692 N-N= 3.402360122525D+02 E-N=-1.486466967710D+03 KE= 3.434836244028D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14660 29.02894 2 (A)--O -10.23508 15.88686 3 (A)--O -10.19401 15.88007 4 (A)--O -10.19073 15.87532 5 (A)--O -10.18990 15.87987 6 (A)--O -10.18981 15.88016 7 (A)--O -10.18916 15.88646 8 (A)--O -10.18623 15.88153 9 (A)--O -1.01838 2.49330 10 (A)--O -0.85205 1.50380 11 (A)--O -0.76140 1.61924 12 (A)--O -0.74265 1.59995 13 (A)--O -0.67467 1.61745 14 (A)--O -0.60401 1.44202 15 (A)--O -0.58618 1.51046 16 (A)--O -0.52207 1.18376 17 (A)--O -0.49390 1.39087 18 (A)--O -0.46111 1.34637 19 (A)--O -0.44039 1.44362 20 (A)--O -0.43683 1.39019 21 (A)--O -0.41992 1.28486 22 (A)--O -0.41480 1.32833 23 (A)--O -0.36360 1.59000 24 (A)--O -0.35784 1.05563 25 (A)--O -0.34236 1.42227 26 (A)--O -0.32387 1.84587 27 (A)--O -0.27637 2.08654 28 (A)--O -0.24958 1.12052 29 (A)--O -0.24168 1.26757 30 (A)--V -0.00361 1.37997 31 (A)--V -0.00073 1.34113 32 (A)--V 0.08517 1.25810 33 (A)--V 0.09702 0.98187 34 (A)--V 0.12632 1.03453 35 (A)--V 0.13890 1.24094 36 (A)--V 0.15187 1.18435 37 (A)--V 0.16333 1.14161 38 (A)--V 0.18289 1.36659 39 (A)--V 0.18723 1.38852 40 (A)--V 0.19256 1.20820 41 (A)--V 0.22556 1.80528 42 (A)--V 0.25403 1.97357 43 (A)--V 0.30658 1.50634 44 (A)--V 0.32051 1.62852 45 (A)--V 0.33296 1.62332 46 (A)--V 0.34649 1.66889 47 (A)--V 0.47073 1.89740 48 (A)--V 0.51933 2.19290 49 (A)--V 0.52121 2.07079 50 (A)--V 0.53424 1.99423 51 (A)--V 0.54847 1.99205 52 (A)--V 0.57261 2.13955 53 (A)--V 0.58273 2.20585 54 (A)--V 0.59550 2.10876 55 (A)--V 0.59884 2.09873 56 (A)--V 0.61469 2.14999 57 (A)--V 0.61730 2.23917 58 (A)--V 0.62274 2.17917 59 (A)--V 0.63694 2.12615 60 (A)--V 0.66874 2.19144 61 (A)--V 0.69461 2.17738 62 (A)--V 0.71646 2.42202 63 (A)--V 0.74819 2.15273 64 (A)--V 0.76196 2.28867 65 (A)--V 0.80546 2.69367 66 (A)--V 0.83056 2.85018 67 (A)--V 0.83837 2.93453 68 (A)--V 0.84549 2.62353 69 (A)--V 0.85680 2.64575 70 (A)--V 0.88273 2.77858 71 (A)--V 0.90813 2.69411 72 (A)--V 0.92296 2.64885 73 (A)--V 0.93379 2.52940 74 (A)--V 0.94631 2.69087 75 (A)--V 0.99130 2.63608 76 (A)--V 1.02998 2.93876 77 (A)--V 1.03872 2.80025 78 (A)--V 1.09599 2.28387 79 (A)--V 1.10916 2.27871 80 (A)--V 1.11949 2.51649 81 (A)--V 1.17463 2.49794 82 (A)--V 1.18697 2.46446 83 (A)--V 1.22791 2.61583 84 (A)--V 1.25769 2.42228 85 (A)--V 1.29915 2.54640 86 (A)--V 1.40082 2.55354 87 (A)--V 1.43382 2.57383 88 (A)--V 1.44282 2.60225 89 (A)--V 1.45912 2.62370 90 (A)--V 1.48100 2.65594 91 (A)--V 1.49419 2.67167 92 (A)--V 1.51385 2.69097 93 (A)--V 1.59524 2.79285 94 (A)--V 1.66822 2.86635 95 (A)--V 1.74193 2.87360 96 (A)--V 1.78893 3.06344 97 (A)--V 1.80638 3.08753 98 (A)--V 1.82022 3.17514 99 (A)--V 1.89463 3.14561 100 (A)--V 1.91211 3.25440 101 (A)--V 1.92343 3.31126 102 (A)--V 1.97710 3.49269 103 (A)--V 2.01611 3.48531 104 (A)--V 2.05974 3.61090 105 (A)--V 2.07988 3.53623 106 (A)--V 2.09012 3.47807 107 (A)--V 2.14029 3.49539 108 (A)--V 2.14964 3.43846 109 (A)--V 2.16898 3.53342 110 (A)--V 2.22174 3.58396 111 (A)--V 2.24729 3.58009 112 (A)--V 2.30312 3.58859 113 (A)--V 2.30995 3.56176 114 (A)--V 2.34469 3.68658 115 (A)--V 2.37210 3.68895 116 (A)--V 2.46045 3.79091 117 (A)--V 2.47647 3.81376 118 (A)--V 2.58111 4.22075 119 (A)--V 2.58876 4.04477 120 (A)--V 2.65513 3.94380 121 (A)--V 2.71973 4.36563 122 (A)--V 2.73665 4.49714 123 (A)--V 2.73729 4.53553 124 (A)--V 2.78748 4.55567 125 (A)--V 2.86354 4.54161 126 (A)--V 2.88245 4.50147 127 (A)--V 3.06865 4.96045 128 (A)--V 3.40933 5.25433 129 (A)--V 3.75512 10.35203 130 (A)--V 4.08724 10.19671 131 (A)--V 4.11555 10.19763 132 (A)--V 4.12256 10.22309 133 (A)--V 4.26012 10.19529 134 (A)--V 4.33008 10.13704 135 (A)--V 4.41260 10.16444 136 (A)--V 4.69576 10.41256 Total kinetic energy from orbitals= 3.434836244028D+02 Exact polarizability: 93.911 -1.362 81.265 -4.061 -1.340 35.932 Approx polarizability: 143.232 -0.006 136.404 -7.818 -3.375 53.156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019962 0.000064378 0.000002667 2 6 0.000011073 -0.000033887 0.000007164 3 6 0.000011825 -0.000012131 -0.000004366 4 6 -0.000017062 0.000001550 0.000008709 5 6 0.000034838 0.000007504 0.000002061 6 6 -0.000029125 -0.000058488 -0.000015596 7 1 -0.000005864 0.000011349 -0.000003189 8 1 0.000003746 0.000003923 -0.000002216 9 1 0.000004436 -0.000005329 -0.000005142 10 1 0.000005986 0.000002892 0.000001739 11 1 0.000011879 0.000007478 0.000006940 12 6 -0.000038112 0.000051354 -0.000027648 13 1 0.000019737 -0.000021006 -0.000022612 14 1 0.000015713 -0.000006965 0.000014016 15 8 0.000013700 -0.000041119 0.000015258 16 1 -0.000022808 0.000028498 0.000022213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064378 RMS 0.000022143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) 0.000064( 17) 0.000003( 33) 2 C 0.000011( 2) -0.000034( 18) 0.000007( 34) 3 C 0.000012( 3) -0.000012( 19) -0.000004( 35) 4 C -0.000017( 4) 0.000002( 20) 0.000009( 36) 5 C 0.000035( 5) 0.000008( 21) 0.000002( 37) 6 C -0.000029( 6) -0.000058( 22) -0.000016( 38) 7 H -0.000006( 7) 0.000011( 23) -0.000003( 39) 8 H 0.000004( 8) 0.000004( 24) -0.000002( 40) 9 H 0.000004( 9) -0.000005( 25) -0.000005( 41) 10 H 0.000006( 10) 0.000003( 26) 0.000002( 42) 11 H 0.000012( 11) 0.000007( 27) 0.000007( 43) 12 C -0.000038( 12) 0.000051( 28) -0.000028( 44) 13 H 0.000020( 13) -0.000021( 29) -0.000023( 45) 14 H 0.000016( 14) -0.000007( 30) 0.000014( 46) 15 O 0.000014( 15) -0.000041( 31) 0.000015( 47) 16 H -0.000023( 16) 0.000028( 32) 0.000022( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000064378 RMS 0.000022143 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 340.2360122525 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 340.2360122525 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) = -346.769954360 A.U. after 10 cycles Convg = 0.3922D-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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14110 -10.23117 -10.19500 -10.19436 -10.19347 Alpha occ. eigenvalues -- -10.19274 -10.19189 -10.18772 -1.01301 -0.85436 Alpha occ. eigenvalues -- -0.76269 -0.74523 -0.67329 -0.60640 -0.58745 Alpha occ. eigenvalues -- -0.52278 -0.49245 -0.46261 -0.44230 -0.43291 Alpha occ. eigenvalues -- -0.42204 -0.41579 -0.36401 -0.35996 -0.34459 Alpha occ. eigenvalues -- -0.32111 -0.27234 -0.25218 -0.24292 Alpha virt. eigenvalues -- -0.00562 -0.00329 0.08929 0.09357 0.12729 Alpha virt. eigenvalues -- 0.14027 0.14905 0.15952 0.18108 0.18653 Alpha virt. eigenvalues -- 0.19373 0.22687 0.25375 0.30291 0.31997 Alpha virt. eigenvalues -- 0.33116 0.34489 0.47020 0.51905 0.52082 Alpha virt. eigenvalues -- 0.53260 0.54609 0.57110 0.58103 0.59261 Alpha virt. eigenvalues -- 0.59660 0.61071 0.61430 0.62097 0.63576 Alpha virt. eigenvalues -- 0.66682 0.69300 0.71799 0.74946 0.76204 Alpha virt. eigenvalues -- 0.80960 0.82916 0.83405 0.84252 0.85541 Alpha virt. eigenvalues -- 0.88607 0.91084 0.92010 0.93310 0.94217 Alpha virt. eigenvalues -- 0.99062 1.03602 1.04017 1.09359 1.10682 Alpha virt. eigenvalues -- 1.12087 1.17371 1.18657 1.22894 1.25571 Alpha virt. eigenvalues -- 1.30071 1.40197 1.43109 1.44064 1.45830 Alpha virt. eigenvalues -- 1.47851 1.49116 1.51130 1.59855 1.67231 Alpha virt. eigenvalues -- 1.74348 1.78939 1.80575 1.81927 1.89152 Alpha virt. eigenvalues -- 1.90956 1.92562 1.97450 2.01644 2.05752 Alpha virt. eigenvalues -- 2.08146 2.09130 2.13809 2.14726 2.16810 Alpha virt. eigenvalues -- 2.22189 2.24626 2.30171 2.30741 2.34554 Alpha virt. eigenvalues -- 2.37461 2.46300 2.47996 2.57883 2.58614 Alpha virt. eigenvalues -- 2.65271 2.71740 2.73441 2.73542 2.78590 Alpha virt. eigenvalues -- 2.86460 2.88379 3.06706 3.40688 3.76119 Alpha virt. eigenvalues -- 4.08433 4.11303 4.12075 4.26103 4.32750 Alpha virt. eigenvalues -- 4.41193 4.69384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816400 0.523284 -0.026156 -0.035316 -0.016995 0.516085 2 C 0.523284 4.993987 0.514002 -0.033872 -0.043924 -0.045676 3 C -0.026156 0.514002 4.885051 0.545549 -0.027209 -0.043571 4 C -0.035316 -0.033872 0.545549 4.860561 0.551814 -0.036791 5 C -0.016995 -0.043924 -0.027209 0.551814 4.866894 0.522465 6 C 0.516085 -0.045676 -0.043571 -0.036791 0.522465 4.987304 7 H -0.045706 0.354861 -0.042694 0.004516 0.000363 0.006555 8 H 0.003786 -0.040589 0.357229 -0.044904 0.004582 0.000926 9 H 0.000694 0.004612 -0.044276 0.357367 -0.044500 0.004825 10 H 0.003693 0.000728 0.004742 -0.044839 0.356103 -0.040302 11 H -0.047509 0.006612 0.000414 0.004733 -0.046650 0.354689 12 C 0.335712 -0.062641 0.005654 0.000392 0.005304 -0.046999 13 H -0.028884 -0.007356 -0.000176 0.000034 -0.000287 0.001521 14 H -0.054294 0.007749 -0.000065 -0.000005 0.000095 -0.003804 15 O -0.050132 0.001684 0.000591 -0.000003 -0.000065 0.002279 16 H 0.003730 -0.000338 -0.000213 -0.000017 -0.000042 0.000816 7 8 9 10 11 12 1 C -0.045706 0.003786 0.000694 0.003693 -0.047509 0.335712 2 C 0.354861 -0.040589 0.004612 0.000728 0.006612 -0.062641 3 C -0.042694 0.357229 -0.044276 0.004742 0.000414 0.005654 4 C 0.004516 -0.044904 0.357367 -0.044839 0.004733 0.000392 5 C 0.000363 0.004582 -0.044500 0.356103 -0.046650 0.005304 6 C 0.006555 0.000926 0.004825 -0.040302 0.354689 -0.046999 7 H 0.575819 -0.005024 -0.000167 0.000017 -0.000152 -0.011705 8 H -0.005024 0.603716 -0.005721 -0.000189 0.000018 -0.000175 9 H -0.000167 -0.005721 0.615488 -0.005782 -0.000183 0.000009 10 H 0.000017 -0.000189 -0.005782 0.609737 -0.005609 -0.000149 11 H -0.000152 0.000018 -0.000183 -0.005609 0.608198 -0.008685 12 C -0.011705 -0.000175 0.000009 -0.000149 -0.008685 4.919556 13 H 0.000222 0.000003 0.000000 0.000004 0.000287 0.369063 14 H 0.000505 0.000003 0.000000 -0.000003 0.007842 0.357122 15 O 0.014232 0.000002 0.000000 0.000000 0.000034 0.264317 16 H -0.000537 0.000005 0.000000 0.000000 0.000011 -0.036171 13 14 15 16 1 C -0.028884 -0.054294 -0.050132 0.003730 2 C -0.007356 0.007749 0.001684 -0.000338 3 C -0.000176 -0.000065 0.000591 -0.000213 4 C 0.000034 -0.000005 -0.000003 -0.000017 5 C -0.000287 0.000095 -0.000065 -0.000042 6 C 0.001521 -0.003804 0.002279 0.000816 7 H 0.000222 0.000505 0.014232 -0.000537 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000003 0.000000 0.000000 11 H 0.000287 0.007842 0.000034 0.000011 12 C 0.369063 0.357122 0.264317 -0.036171 13 H 0.571227 -0.043569 -0.039640 0.008147 14 H -0.043569 0.635174 -0.033530 -0.006036 15 O -0.039640 -0.033530 8.210951 0.233410 16 H 0.008147 -0.006036 0.233410 0.407502 Mulliken atomic charges: 1 1 C 0.101609 2 C -0.173124 3 C -0.128871 4 C -0.129219 5 C -0.127949 6 C -0.180323 7 H 0.148895 8 H 0.126332 9 H 0.117634 10 H 0.121849 11 H 0.125948 12 C -0.090604 13 H 0.169405 14 H 0.132817 15 O -0.604132 16 H 0.389733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101609 2 C -0.024229 3 C -0.002539 4 C -0.011585 5 C -0.006099 6 C -0.054375 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.211618 13 H 0.000000 14 H 0.000000 15 O -0.214399 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.030646 2 C -0.066565 3 C 0.008129 4 C -0.034568 5 C -0.002566 6 C -0.044041 7 H 0.051361 8 H 0.006954 9 H 0.005131 10 H 0.004724 11 H 0.016698 12 C 0.557657 13 H -0.053303 14 H -0.080568 15 O -0.588942 16 H 0.250544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030646 2 C -0.015203 3 C 0.015084 4 C -0.029437 5 C 0.002158 6 C -0.027343 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.423785 13 H 0.000000 14 H 0.000000 15 O -0.338397 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.5919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6532 Y= 0.6778 Z= -0.7903 Tot= 1.2291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5554 YY= -43.3115 ZZ= -46.8136 XY= -2.1847 XZ= 1.4247 YZ= 0.5133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9952 YY= 3.2487 ZZ= -0.2535 XY= -2.1847 XZ= 1.4247 YZ= 0.5133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6592 YYY= -1.8795 ZZZ= -4.3881 XYY= -1.3736 XXY= 5.2216 XXZ= -6.3385 XZZ= -16.0248 YZZ= -1.7925 YYZ= -1.1526 XYZ= -2.6616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.9398 YYYY= -307.4834 ZZZZ= -63.9528 XXXY= -12.2622 XXXZ= 10.1408 YYYX= 2.8975 YYYZ= -1.4449 ZZZX= 11.9392 ZZZY= 4.0852 XXYY= -196.5816 XXZZ= -149.8127 YYZZ= -70.3584 XXYZ= 4.9917 YYXZ= 2.2891 ZZXY= 5.0378 N-N= 3.402360122525D+02 E-N=-1.486440294744D+03 KE= 3.434831400237D+02 Exact polarizability: 94.075 -1.354 81.292 -4.084 -1.340 35.881 Approx polarizability: 143.424 0.021 136.451 -7.858 -3.365 53.098 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046354 0.000052540 0.000234554 2 6 0.000125867 -0.000182423 -0.000033361 3 6 0.000009050 0.000101331 0.000016506 4 6 -0.000174377 0.000100309 0.000032589 5 6 -0.000034069 -0.000241028 0.000025293 6 6 0.000146644 0.000088493 0.000014966 7 1 -0.000065659 0.000148240 -0.000049088 8 1 -0.000047038 -0.000127669 0.000002678 9 1 0.000241774 -0.000076530 -0.000045518 10 1 0.000067726 0.000179574 -0.000035173 11 1 -0.000059985 -0.000114883 0.000010431 12 6 -0.001312963 -0.000184285 -0.000493143 13 1 0.000165211 0.000046592 -0.000098249 14 1 0.000080603 -0.000106680 0.000083076 15 8 0.001583231 0.000185652 0.000522700 16 1 -0.000679660 0.000130768 -0.000188261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583231 RMS 0.000348031 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 340.2360122525 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 340.2360122525 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) = -346.771596703 A.U. after 10 cycles Convg = 0.3770D-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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15213 -10.23901 -10.19304 -10.18809 -10.18692 Alpha occ. eigenvalues -- -10.18665 -10.18519 -10.18475 -1.02377 -0.84981 Alpha occ. eigenvalues -- -0.76025 -0.74011 -0.67606 -0.60167 -0.58495 Alpha occ. eigenvalues -- -0.52192 -0.49507 -0.45974 -0.44114 -0.43821 Alpha occ. eigenvalues -- -0.41807 -0.41342 -0.36366 -0.35572 -0.34017 Alpha occ. eigenvalues -- -0.32590 -0.28065 -0.24700 -0.24012 Alpha virt. eigenvalues -- -0.00169 0.00182 0.07991 0.10096 0.12444 Alpha virt. eigenvalues -- 0.13741 0.15477 0.16677 0.18289 0.18676 Alpha virt. eigenvalues -- 0.19575 0.22464 0.25399 0.31016 0.32127 Alpha virt. eigenvalues -- 0.33487 0.34809 0.47113 0.51852 0.52199 Alpha virt. eigenvalues -- 0.53609 0.55086 0.57415 0.58441 0.59835 Alpha virt. eigenvalues -- 0.60092 0.61853 0.62041 0.62484 0.63817 Alpha virt. eigenvalues -- 0.67063 0.69629 0.71494 0.74666 0.76222 Alpha virt. eigenvalues -- 0.80107 0.83131 0.84127 0.84965 0.85856 Alpha virt. eigenvalues -- 0.87999 0.90449 0.92674 0.93440 0.95057 Alpha virt. eigenvalues -- 0.99181 1.02396 1.03738 1.09839 1.11132 Alpha virt. eigenvalues -- 1.11810 1.17559 1.18742 1.22705 1.25969 Alpha virt. eigenvalues -- 1.29762 1.39946 1.43654 1.44502 1.46012 Alpha virt. eigenvalues -- 1.48345 1.49725 1.51641 1.59191 1.66412 Alpha virt. eigenvalues -- 1.74020 1.78829 1.80701 1.82137 1.89768 Alpha virt. eigenvalues -- 1.91403 1.92197 1.97968 2.01566 2.06196 Alpha virt. eigenvalues -- 2.07811 2.08895 2.14247 2.15201 2.16995 Alpha virt. eigenvalues -- 2.22157 2.24843 2.30437 2.31248 2.34380 Alpha virt. eigenvalues -- 2.36977 2.45751 2.47338 2.58340 2.59137 Alpha virt. eigenvalues -- 2.65753 2.72198 2.73833 2.73964 2.78900 Alpha virt. eigenvalues -- 2.86209 2.88166 3.07027 3.41176 3.74903 Alpha virt. eigenvalues -- 4.09001 4.11803 4.12445 4.25913 4.33265 Alpha virt. eigenvalues -- 4.41332 4.69770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808724 0.525422 -0.024809 -0.035741 -0.016763 0.517608 2 C 0.525422 4.994486 0.515074 -0.033748 -0.044297 -0.043759 3 C -0.024809 0.515074 4.880461 0.545562 -0.027719 -0.044040 4 C -0.035741 -0.033748 0.545562 4.850829 0.551656 -0.036733 5 C -0.016763 -0.044297 -0.027719 0.551656 4.859763 0.523559 6 C 0.517608 -0.043759 -0.044040 -0.036733 0.523559 4.987282 7 H -0.048182 0.354449 -0.043119 0.004653 0.000320 0.006602 8 H 0.003762 -0.041568 0.358532 -0.042069 0.004508 0.000926 9 H 0.000731 0.004405 -0.042037 0.360714 -0.041497 0.004604 10 H 0.003623 0.000747 0.004597 -0.041547 0.358643 -0.040259 11 H -0.050253 0.006565 0.000388 0.004809 -0.045336 0.354362 12 C 0.340171 -0.064741 0.005809 0.000318 0.005495 -0.049224 13 H -0.028501 -0.007121 -0.000175 0.000037 -0.000276 0.001509 14 H -0.052930 0.007625 -0.000068 -0.000001 0.000046 -0.003721 15 O -0.050487 0.001249 0.000567 -0.000003 -0.000063 0.002202 16 H 0.004430 -0.000009 -0.000218 -0.000018 -0.000042 0.000808 7 8 9 10 11 12 1 C -0.048182 0.003762 0.000731 0.003623 -0.050253 0.340171 2 C 0.354449 -0.041568 0.004405 0.000747 0.006565 -0.064741 3 C -0.043119 0.358532 -0.042037 0.004597 0.000388 0.005809 4 C 0.004653 -0.042069 0.360714 -0.041547 0.004809 0.000318 5 C 0.000320 0.004508 -0.041497 0.358643 -0.045336 0.005495 6 C 0.006602 0.000926 0.004604 -0.040259 0.354362 -0.049224 7 H 0.592272 -0.005120 -0.000164 0.000017 -0.000158 -0.012293 8 H -0.005120 0.592091 -0.005383 -0.000183 0.000018 -0.000177 9 H -0.000164 -0.005383 0.583109 -0.005363 -0.000178 0.000008 10 H 0.000017 -0.000183 -0.005363 0.587799 -0.005550 -0.000147 11 H -0.000158 0.000018 -0.000178 -0.005550 0.615892 -0.009374 12 C -0.012293 -0.000177 0.000008 -0.000147 -0.009374 4.930057 13 H 0.000273 0.000003 0.000000 0.000003 0.000316 0.366767 14 H 0.000490 0.000003 0.000000 -0.000004 0.007986 0.354464 15 O 0.013701 0.000002 0.000000 0.000000 0.000035 0.261095 16 H -0.000497 0.000005 0.000000 0.000000 0.000012 -0.036238 13 14 15 16 1 C -0.028501 -0.052930 -0.050487 0.004430 2 C -0.007121 0.007625 0.001249 -0.000009 3 C -0.000175 -0.000068 0.000567 -0.000218 4 C 0.000037 -0.000001 -0.000003 -0.000018 5 C -0.000276 0.000046 -0.000063 -0.000042 6 C 0.001509 -0.003721 0.002202 0.000808 7 H 0.000273 0.000490 0.013701 -0.000497 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000004 0.000000 0.000000 11 H 0.000316 0.007986 0.000035 0.000012 12 C 0.366767 0.354464 0.261095 -0.036238 13 H 0.583801 -0.045441 -0.040525 0.008353 14 H -0.045441 0.646450 -0.033873 -0.006180 15 O -0.040525 -0.033873 8.227388 0.232519 16 H 0.008353 -0.006180 0.232519 0.409148 Mulliken atomic charges: 1 1 C 0.103197 2 C -0.174779 3 C -0.128803 4 C -0.128718 5 C -0.127998 6 C -0.181724 7 H 0.136759 8 H 0.134652 9 H 0.141052 10 H 0.137624 11 H 0.120468 12 C -0.091990 13 H 0.160979 14 H 0.125156 15 O -0.613806 16 H 0.387929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103197 2 C -0.038019 3 C 0.005850 4 C 0.012334 5 C 0.009627 6 C -0.061256 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.194145 13 H 0.000000 14 H 0.000000 15 O -0.225877 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.048626 2 C -0.063317 3 C 0.004914 4 C -0.027003 5 C -0.004266 6 C -0.039381 7 H 0.041552 8 H 0.014090 9 H 0.024422 10 H 0.018035 11 H 0.012112 12 C 0.575589 13 H -0.065961 14 H -0.087835 15 O -0.603645 16 H 0.249321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048626 2 C -0.021766 3 C 0.019004 4 C -0.002581 5 C 0.013768 6 C -0.027268 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.421792 13 H 0.000000 14 H 0.000000 15 O -0.354324 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.0852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5554 Y= 0.6647 Z= -0.8293 Tot= 1.8838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8562 YY= -43.2756 ZZ= -46.8672 XY= -2.1715 XZ= 1.3947 YZ= 0.4865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5232 YY= 3.0574 ZZ= -0.5343 XY= -2.1715 XZ= 1.3947 YZ= 0.4865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9915 YYY= -2.0190 ZZZ= -4.5336 XYY= 0.2315 XXY= 5.0992 XXZ= -6.6011 XZZ= -15.3304 YZZ= -1.8148 YYZ= -1.2163 XYZ= -2.6359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -944.0696 YYYY= -307.0744 ZZZZ= -64.2235 XXXY= -12.3492 XXXZ= 9.4343 YYYX= 3.1498 YYYZ= -1.4824 ZZZX= 12.0505 ZZZY= 3.9962 XXYY= -194.8229 XXZZ= -149.7278 YYZZ= -70.3719 XXYZ= 4.6486 YYXZ= 2.1969 ZZXY= 5.1006 N-N= 3.402360122525D+02 E-N=-1.486493134476D+03 KE= 3.434841386747D+02 Exact polarizability: 93.787 -1.371 81.235 -4.036 -1.338 35.984 Approx polarizability: 143.119 -0.039 136.364 -7.776 -3.384 53.220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112024 0.000041337 -0.000246252 2 6 -0.000168571 0.000121036 0.000055840 3 6 -0.000037421 -0.000139690 -0.000020297 4 6 0.000177034 -0.000067969 -0.000014023 5 6 0.000062986 0.000191456 -0.000019743 6 6 -0.000261901 -0.000060509 -0.000038125 7 1 0.000069329 -0.000137998 0.000041127 8 1 0.000062659 0.000117797 -0.000007489 9 1 -0.000208734 0.000058556 0.000033921 10 1 -0.000039778 -0.000177774 0.000036294 11 1 0.000078373 0.000101397 0.000002094 12 6 0.001404470 0.000284579 0.000417367 13 1 -0.000212729 -0.000102250 0.000073602 14 1 -0.000086613 0.000083218 -0.000054591 15 8 -0.001678047 -0.000245710 -0.000481433 16 1 0.000726921 -0.000067474 0.000221707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678047 RMS 0.000366064 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 340.2360122525 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 340.2360122525 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) = -346.770253887 A.U. after 10 cycles Convg = 0.2533D-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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14629 -10.23641 -10.19435 -10.19194 -10.19127 Alpha occ. eigenvalues -- -10.18915 -10.18819 -10.18519 -1.01821 -0.85217 Alpha occ. eigenvalues -- -0.76164 -0.74270 -0.67521 -0.60410 -0.58629 Alpha occ. eigenvalues -- -0.52216 -0.49433 -0.46113 -0.44056 -0.43743 Alpha occ. eigenvalues -- -0.42008 -0.41522 -0.36326 -0.35786 -0.34231 Alpha occ. eigenvalues -- -0.32399 -0.27635 -0.24959 -0.24182 Alpha virt. eigenvalues -- -0.00368 -0.00078 0.08549 0.09605 0.12469 Alpha virt. eigenvalues -- 0.13832 0.15133 0.16314 0.18158 0.18699 Alpha virt. eigenvalues -- 0.19483 0.22455 0.25340 0.30701 0.31995 Alpha virt. eigenvalues -- 0.33268 0.34632 0.47044 0.51802 0.52079 Alpha virt. eigenvalues -- 0.53427 0.54843 0.57239 0.58229 0.59523 Alpha virt. eigenvalues -- 0.59897 0.61438 0.61808 0.62308 0.63703 Alpha virt. eigenvalues -- 0.66888 0.69370 0.71562 0.74851 0.76166 Alpha virt. eigenvalues -- 0.80475 0.82788 0.83995 0.84637 0.85705 Alpha virt. eigenvalues -- 0.88261 0.90629 0.92312 0.93404 0.94642 Alpha virt. eigenvalues -- 0.99058 1.03059 1.03946 1.09576 1.10928 Alpha virt. eigenvalues -- 1.11978 1.17470 1.18728 1.22728 1.25771 Alpha virt. eigenvalues -- 1.29909 1.40071 1.43377 1.44293 1.45887 Alpha virt. eigenvalues -- 1.48093 1.49434 1.51387 1.59497 1.66804 Alpha virt. eigenvalues -- 1.74184 1.78875 1.80615 1.81985 1.89468 Alpha virt. eigenvalues -- 1.91215 1.92316 1.97718 2.01604 2.05964 Alpha virt. eigenvalues -- 2.07945 2.08970 2.14030 2.14963 2.16871 Alpha virt. eigenvalues -- 2.22141 2.24702 2.30299 2.30991 2.34435 Alpha virt. eigenvalues -- 2.37166 2.46055 2.47639 2.58088 2.58887 Alpha virt. eigenvalues -- 2.65509 2.71973 2.73659 2.73722 2.78753 Alpha virt. eigenvalues -- 2.86334 2.88221 3.06846 3.40928 3.75567 Alpha virt. eigenvalues -- 4.08706 4.11559 4.12249 4.25942 4.33004 Alpha virt. eigenvalues -- 4.41222 4.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813145 0.524663 -0.025452 -0.035567 -0.016536 0.516217 2 C 0.524663 4.990983 0.514916 -0.034048 -0.044174 -0.044676 3 C -0.025452 0.514916 4.878198 0.545550 -0.027508 -0.043801 4 C -0.035567 -0.034048 0.545550 4.854726 0.551586 -0.036450 5 C -0.016536 -0.044174 -0.027508 0.551586 4.867132 0.522653 6 C 0.516217 -0.044676 -0.043801 -0.036450 0.522653 4.991956 7 H -0.046703 0.356004 -0.041271 0.004498 0.000371 0.006444 8 H 0.003667 -0.039528 0.359303 -0.042524 0.004441 0.000949 9 H 0.000719 0.004481 -0.041877 0.359486 -0.043709 0.004690 10 H 0.003756 0.000714 0.004754 -0.043518 0.356170 -0.041954 11 H -0.049700 0.006744 0.000360 0.004888 -0.047787 0.352664 12 C 0.338027 -0.063722 0.005764 0.000342 0.005441 -0.048410 13 H -0.028450 -0.007361 -0.000174 0.000036 -0.000282 0.001621 14 H -0.054287 0.007765 -0.000071 -0.000002 0.000064 -0.003937 15 O -0.050340 0.001437 0.000571 -0.000003 -0.000063 0.002254 16 H 0.004079 -0.000260 -0.000211 -0.000017 -0.000042 0.000818 7 8 9 10 11 12 1 C -0.046703 0.003667 0.000719 0.003756 -0.049700 0.338027 2 C 0.356004 -0.039528 0.004481 0.000714 0.006744 -0.063722 3 C -0.041271 0.359303 -0.041877 0.004754 0.000360 0.005764 4 C 0.004498 -0.042524 0.359486 -0.043518 0.004888 0.000342 5 C 0.000371 0.004441 -0.043709 0.356170 -0.047787 0.005441 6 C 0.006444 0.000949 0.004690 -0.041954 0.352664 -0.048410 7 H 0.572545 -0.004881 -0.000164 0.000017 -0.000155 -0.011767 8 H -0.004881 0.582993 -0.005403 -0.000185 0.000018 -0.000173 9 H -0.000164 -0.005403 0.595865 -0.005641 -0.000182 0.000009 10 H 0.000017 -0.000185 -0.005641 0.610679 -0.005805 -0.000150 11 H -0.000155 0.000018 -0.000182 -0.005805 0.627224 -0.009398 12 C -0.011767 -0.000173 0.000009 -0.000150 -0.009398 4.924312 13 H 0.000238 0.000003 0.000000 0.000004 0.000304 0.367780 14 H 0.000500 0.000003 0.000000 -0.000004 0.008226 0.352662 15 O 0.013640 0.000002 0.000000 0.000000 0.000035 0.264527 16 H -0.000525 0.000005 0.000000 0.000000 0.000011 -0.036019 13 14 15 16 1 C -0.028450 -0.054287 -0.050340 0.004079 2 C -0.007361 0.007765 0.001437 -0.000260 3 C -0.000174 -0.000071 0.000571 -0.000211 4 C 0.000036 -0.000002 -0.000003 -0.000017 5 C -0.000282 0.000064 -0.000063 -0.000042 6 C 0.001621 -0.003937 0.002254 0.000818 7 H 0.000238 0.000500 0.013640 -0.000525 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000004 0.000000 0.000000 11 H 0.000304 0.008226 0.000035 0.000011 12 C 0.367780 0.352662 0.264527 -0.036019 13 H 0.579532 -0.045669 -0.040070 0.008257 14 H -0.045669 0.653884 -0.034006 -0.006213 15 O -0.040070 -0.034006 8.214663 0.233367 16 H 0.008257 -0.006213 0.233367 0.406787 Mulliken atomic charges: 1 1 C 0.102761 2 C -0.173940 3 C -0.129051 4 C -0.128983 5 C -0.127756 6 C -0.181038 7 H 0.151209 8 H 0.141313 9 H 0.131727 10 H 0.121162 11 H 0.112552 12 C -0.089224 13 H 0.164233 14 H 0.121085 15 O -0.606013 16 H 0.389966 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.102761 2 C -0.022731 3 C 0.012262 4 C 0.002743 5 C -0.006594 6 C -0.068486 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196093 13 H 0.000000 14 H 0.000000 15 O -0.216048 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041468 2 C -0.063467 3 C 0.007785 4 C -0.030147 5 C -0.005126 6 C -0.042341 7 H 0.052220 8 H 0.019377 9 H 0.016719 10 H 0.004421 11 H 0.006584 12 C 0.570591 13 H -0.061181 14 H -0.091608 15 O -0.593924 16 H 0.251566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041468 2 C -0.011247 3 C 0.027161 4 C -0.013428 5 C -0.000704 6 C -0.035757 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.417802 13 H 0.000000 14 H 0.000000 15 O -0.342359 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.3550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1111 Y= 0.2808 Z= -0.8034 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1855 YY= -43.3375 ZZ= -46.8389 XY= -2.3583 XZ= 1.4444 YZ= 0.5018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7315 YY= 3.1164 ZZ= -0.3849 XY= -2.3583 XZ= 1.4444 YZ= 0.5018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8136 YYY= -4.0244 ZZZ= -4.4634 XYY= -0.4165 XXY= 3.8788 XXZ= -6.4988 XZZ= -15.6780 YZZ= -2.0415 YYZ= -1.1096 XYZ= -2.6379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.0755 YYYY= -307.4980 ZZZZ= -64.0880 XXXY= -13.3557 XXXZ= 10.0725 YYYX= 1.7306 YYYZ= -1.4660 ZZZX= 12.0951 ZZZY= 4.0314 XXYY= -195.9291 XXZZ= -149.7549 YYZZ= -70.3853 XXYZ= 4.9374 YYXZ= 2.3255 ZZXY= 4.9736 N-N= 3.402360122525D+02 E-N=-1.486458222049D+03 KE= 3.434832719279D+02 Exact polarizability: 93.921 -1.333 81.328 -4.062 -1.350 35.930 Approx polarizability: 143.243 0.026 136.549 -7.811 -3.390 53.154 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150310 0.000248220 -0.000029796 2 6 -0.000221380 -0.000025001 0.000048478 3 6 0.000115673 -0.000280927 0.000009753 4 6 0.000064347 0.000154560 0.000007399 5 6 -0.000149141 -0.000150021 0.000045873 6 6 0.000031056 -0.000194278 -0.000001872 7 1 0.000155781 0.000004219 -0.000009822 8 1 -0.000098621 0.000180734 -0.000011228 9 1 -0.000069799 -0.000107716 -0.000003106 10 1 0.000173185 0.000090489 -0.000038031 11 1 -0.000139956 0.000187229 -0.000014666 12 6 -0.000183857 -0.001020784 -0.000199778 13 1 -0.000048300 -0.000108094 0.000022999 14 1 0.000011817 0.000383790 -0.000125109 15 8 0.000156617 0.001085081 0.000266391 16 1 0.000052269 -0.000447502 0.000032517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085081 RMS 0.000261856 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 340.2360122525 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 340.2360122525 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) = -346.771251999 A.U. after 10 cycles Convg = 0.2583D-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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14693 -10.23377 -10.19371 -10.19122 -10.18980 Alpha occ. eigenvalues -- -10.18927 -10.18845 -10.18730 -1.01857 -0.85198 Alpha occ. eigenvalues -- -0.76120 -0.74262 -0.67415 -0.60397 -0.58609 Alpha occ. eigenvalues -- -0.52205 -0.49352 -0.46114 -0.44028 -0.43626 Alpha occ. eigenvalues -- -0.41978 -0.41437 -0.36394 -0.35787 -0.34235 Alpha occ. eigenvalues -- -0.32375 -0.27640 -0.24957 -0.24157 Alpha virt. eigenvalues -- -0.00354 -0.00072 0.08467 0.09709 0.12809 Alpha virt. eigenvalues -- 0.13948 0.15251 0.16327 0.18332 0.18685 Alpha virt. eigenvalues -- 0.19227 0.22691 0.25460 0.30612 0.32105 Alpha virt. eigenvalues -- 0.33322 0.34680 0.47100 0.52054 0.52159 Alpha virt. eigenvalues -- 0.53417 0.54849 0.57279 0.58314 0.59543 Alpha virt. eigenvalues -- 0.59869 0.61480 0.61692 0.62249 0.63695 Alpha virt. eigenvalues -- 0.66859 0.69554 0.71727 0.74788 0.76228 Alpha virt. eigenvalues -- 0.80597 0.83295 0.83649 0.84488 0.85670 Alpha virt. eigenvalues -- 0.88287 0.90984 0.92317 0.93337 0.94634 Alpha virt. eigenvalues -- 0.99207 1.02927 1.03806 1.09621 1.10898 Alpha virt. eigenvalues -- 1.11923 1.17454 1.18670 1.22855 1.25765 Alpha virt. eigenvalues -- 1.29920 1.40093 1.43382 1.44270 1.45937 Alpha virt. eigenvalues -- 1.48104 1.49404 1.51386 1.59550 1.66838 Alpha virt. eigenvalues -- 1.74199 1.78908 1.80659 1.82056 1.89455 Alpha virt. eigenvalues -- 1.91204 1.92368 1.97703 2.01617 2.05983 Alpha virt. eigenvalues -- 2.08030 2.09054 2.14026 2.14963 2.16923 Alpha virt. eigenvalues -- 2.22205 2.24755 2.30324 2.30996 2.34501 Alpha virt. eigenvalues -- 2.37253 2.46034 2.47655 2.58131 2.58865 Alpha virt. eigenvalues -- 2.65515 2.71972 2.73668 2.73733 2.78743 Alpha virt. eigenvalues -- 2.86372 2.88269 3.06883 3.40936 3.75454 Alpha virt. eigenvalues -- 4.08730 4.11558 4.12262 4.26079 4.33009 Alpha virt. eigenvalues -- 4.41296 4.69590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811615 0.524024 -0.025500 -0.035479 -0.017207 0.517531 2 C 0.524024 4.997498 0.514247 -0.033556 -0.044068 -0.044742 3 C -0.025500 0.514247 4.887406 0.545564 -0.027422 -0.043845 4 C -0.035479 -0.033556 0.545564 4.856488 0.551803 -0.037061 5 C -0.017207 -0.044068 -0.027422 0.551803 4.859510 0.523494 6 C 0.517531 -0.044742 -0.043845 -0.037061 0.523494 4.982632 7 H -0.047118 0.353236 -0.044613 0.004672 0.000311 0.006716 8 H 0.003885 -0.042694 0.356263 -0.044440 0.004651 0.000902 9 H 0.000708 0.004533 -0.044419 0.358847 -0.042224 0.004735 10 H 0.003561 0.000760 0.004585 -0.042810 0.358563 -0.038673 11 H -0.048040 0.006438 0.000439 0.004658 -0.044272 0.356179 12 C 0.338113 -0.063624 0.005699 0.000369 0.005358 -0.047808 13 H -0.028952 -0.007119 -0.000177 0.000035 -0.000281 0.001411 14 H -0.052952 0.007608 -0.000063 -0.000004 0.000077 -0.003600 15 O -0.050255 0.001489 0.000586 -0.000003 -0.000065 0.002227 16 H 0.004056 -0.000092 -0.000220 -0.000018 -0.000042 0.000806 7 8 9 10 11 12 1 C -0.047118 0.003885 0.000708 0.003561 -0.048040 0.338113 2 C 0.353236 -0.042694 0.004533 0.000760 0.006438 -0.063624 3 C -0.044613 0.356263 -0.044419 0.004585 0.000439 0.005699 4 C 0.004672 -0.044440 0.358847 -0.042810 0.004658 0.000369 5 C 0.000311 0.004651 -0.042224 0.358563 -0.044272 0.005358 6 C 0.006716 0.000902 0.004735 -0.038673 0.356179 -0.047808 7 H 0.595663 -0.005271 -0.000168 0.000017 -0.000154 -0.012235 8 H -0.005271 0.613203 -0.005699 -0.000186 0.000018 -0.000179 9 H -0.000168 -0.005699 0.602217 -0.005497 -0.000179 0.000009 10 H 0.000017 -0.000186 -0.005497 0.586890 -0.005363 -0.000146 11 H -0.000154 0.000018 -0.000179 -0.005363 0.597276 -0.008676 12 C -0.012235 -0.000179 0.000009 -0.000146 -0.008676 4.924899 13 H 0.000256 0.000003 0.000000 0.000003 0.000297 0.368170 14 H 0.000494 0.000003 0.000000 -0.000003 0.007607 0.358784 15 O 0.014297 0.000002 0.000000 0.000000 0.000034 0.260935 16 H -0.000510 0.000005 0.000000 0.000000 0.000012 -0.036401 13 14 15 16 1 C -0.028952 -0.052952 -0.050255 0.004056 2 C -0.007119 0.007608 0.001489 -0.000092 3 C -0.000177 -0.000063 0.000586 -0.000220 4 C 0.000035 -0.000004 -0.000003 -0.000018 5 C -0.000281 0.000077 -0.000065 -0.000042 6 C 0.001411 -0.003600 0.002227 0.000806 7 H 0.000256 0.000494 0.014297 -0.000510 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000000 0.000000 11 H 0.000297 0.007607 0.000034 0.000012 12 C 0.368170 0.358784 0.260935 -0.036401 13 H 0.575356 -0.043332 -0.040075 0.008237 14 H -0.043332 0.627953 -0.033402 -0.005998 15 O -0.040075 -0.033402 8.223565 0.232607 16 H 0.008237 -0.005998 0.232607 0.409835 Mulliken atomic charges: 1 1 C 0.102010 2 C -0.173939 3 C -0.128531 4 C -0.129065 5 C -0.128184 6 C -0.180905 7 H 0.134407 8 H 0.119537 9 H 0.127138 10 H 0.138300 11 H 0.133725 12 C -0.093267 13 H 0.166166 14 H 0.136828 15 O -0.611944 16 H 0.387723 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.102010 2 C -0.039532 3 C -0.008994 4 C -0.001926 5 C 0.010116 6 C -0.047180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.209727 13 H 0.000000 14 H 0.000000 15 O -0.224221 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.037801 2 C -0.066419 3 C 0.005295 4 C -0.031458 5 C -0.001726 6 C -0.041057 7 H 0.040672 8 H 0.001574 9 H 0.012965 10 H 0.018341 11 H 0.022153 12 C 0.562748 13 H -0.058023 14 H -0.076918 15 O -0.598652 16 H 0.248308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037801 2 C -0.025748 3 C 0.006869 4 C -0.018493 5 C 0.016615 6 C -0.018904 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.427806 13 H 0.000000 14 H 0.000000 15 O -0.350344 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.3219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0980 Y= 1.0615 Z= -0.8162 Tot= 1.7316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2215 YY= -43.2542 ZZ= -46.8415 XY= -1.9971 XZ= 1.3745 YZ= 0.4985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7824 YY= 3.1849 ZZ= -0.4024 XY= -1.9971 XZ= 1.3745 YZ= 0.4985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8546 YYY= 0.1250 ZZZ= -4.4583 XYY= -0.7275 XXY= 6.4402 XXZ= -6.4412 XZZ= -15.6780 YZZ= -1.5660 YYZ= -1.2593 XYZ= -2.6600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8359 YYYY= -307.1177 ZZZZ= -64.0856 XXXY= -11.2598 XXXZ= 9.4948 YYYX= 4.3299 YYYZ= -1.4583 ZZZX= 11.8934 ZZZY= 4.0510 XXYY= -195.4840 XXZZ= -149.7793 YYZZ= -70.3472 XXYZ= 4.7054 YYXZ= 2.1595 ZZXY= 5.1651 N-N= 3.402360122525D+02 E-N=-1.486475044401D+03 KE= 3.434839664895D+02 Exact polarizability: 93.904 -1.390 81.205 -4.060 -1.329 35.932 Approx polarizability: 143.229 -0.038 136.278 -7.826 -3.362 53.160 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045815 -0.000168835 0.000018381 2 6 0.000160006 -0.000017526 -0.000026570 3 6 -0.000128260 0.000251381 -0.000016424 4 6 -0.000065156 -0.000120862 0.000008269 5 6 0.000190329 0.000087835 -0.000040934 6 6 -0.000166096 0.000212312 -0.000014988 7 1 -0.000148755 -0.000005587 0.000002146 8 1 0.000116394 -0.000221204 0.000006476 9 1 0.000063681 0.000092587 -0.000006016 10 1 -0.000153028 -0.000078914 0.000039134 11 1 0.000156165 -0.000172262 0.000026322 12 6 0.000250450 0.001107090 0.000135735 13 1 0.000015392 0.000058063 -0.000061565 14 1 -0.000015071 -0.000391113 0.000150832 15 8 -0.000221983 -0.001141562 -0.000222803 16 1 -0.000008255 0.000508595 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141562 RMS 0.000274209 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 340.2360122525 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 340.2360122525 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) = -346.771274085 A.U. after 9 cycles Convg = 0.8018D-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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14568 -10.23569 -10.19414 -10.19065 -10.18994 Alpha occ. eigenvalues -- -10.18985 -10.18913 -10.18644 -1.01754 -0.85211 Alpha occ. eigenvalues -- -0.76151 -0.74271 -0.67485 -0.60407 -0.58620 Alpha occ. eigenvalues -- -0.52193 -0.49367 -0.46118 -0.44034 -0.43732 Alpha occ. eigenvalues -- -0.41995 -0.41484 -0.36345 -0.35795 -0.34242 Alpha occ. eigenvalues -- -0.32382 -0.27583 -0.24965 -0.24172 Alpha virt. eigenvalues -- -0.00368 -0.00078 0.08788 0.09734 0.12614 Alpha virt. eigenvalues -- 0.13728 0.15180 0.16331 0.18271 0.18692 Alpha virt. eigenvalues -- 0.19229 0.22557 0.25381 0.30659 0.32037 Alpha virt. eigenvalues -- 0.33285 0.34638 0.47046 0.51899 0.52089 Alpha virt. eigenvalues -- 0.53409 0.54832 0.57249 0.58283 0.59545 Alpha virt. eigenvalues -- 0.59867 0.61480 0.61690 0.62320 0.63697 Alpha virt. eigenvalues -- 0.66896 0.69418 0.71619 0.74798 0.76187 Alpha virt. eigenvalues -- 0.80555 0.83079 0.83831 0.84559 0.85671 Alpha virt. eigenvalues -- 0.88276 0.90724 0.92301 0.93386 0.94641 Alpha virt. eigenvalues -- 0.99141 1.03179 1.03880 1.09607 1.10916 Alpha virt. eigenvalues -- 1.11922 1.17447 1.18683 1.22797 1.25762 Alpha virt. eigenvalues -- 1.29922 1.40080 1.43373 1.44279 1.45894 Alpha virt. eigenvalues -- 1.48105 1.49420 1.51379 1.59544 1.66837 Alpha virt. eigenvalues -- 1.74209 1.78868 1.80636 1.82017 1.89457 Alpha virt. eigenvalues -- 1.91213 1.92344 1.97704 2.01612 2.05969 Alpha virt. eigenvalues -- 2.07956 2.09016 2.14027 2.14956 2.16897 Alpha virt. eigenvalues -- 2.22182 2.24722 2.30306 2.30988 2.34459 Alpha virt. eigenvalues -- 2.37206 2.46069 2.47675 2.58107 2.58870 Alpha virt. eigenvalues -- 2.65507 2.71971 2.73664 2.73725 2.78747 Alpha virt. eigenvalues -- 2.86355 2.88243 3.06856 3.40926 3.75595 Alpha virt. eigenvalues -- 4.08721 4.11548 4.12245 4.25977 4.33002 Alpha virt. eigenvalues -- 4.41240 4.69566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813884 0.524391 -0.025527 -0.035519 -0.016866 0.516388 2 C 0.524391 4.994927 0.514528 -0.033779 -0.044100 -0.044598 3 C -0.025527 0.514528 4.882728 0.545600 -0.027505 -0.043801 4 C -0.035519 -0.033779 0.545600 4.855193 0.551802 -0.036836 5 C -0.016866 -0.044100 -0.027505 0.551802 4.862743 0.523175 6 C 0.516388 -0.044598 -0.043801 -0.036836 0.523175 4.987207 7 H -0.047151 0.354476 -0.042967 0.004594 0.000338 0.006594 8 H 0.003784 -0.041233 0.357869 -0.043422 0.004548 0.000926 9 H 0.000714 0.004501 -0.043116 0.359291 -0.042795 0.004705 10 H 0.003644 0.000740 0.004655 -0.042984 0.357590 -0.040166 11 H -0.049080 0.006575 0.000403 0.004767 -0.045825 0.354685 12 C 0.337494 -0.063508 0.005750 0.000351 0.005384 -0.048027 13 H -0.029378 -0.007354 -0.000176 0.000036 -0.000285 0.001566 14 H -0.053230 0.007639 -0.000066 -0.000003 0.000068 -0.003603 15 O -0.050621 0.001541 0.000582 -0.000003 -0.000064 0.002240 16 H 0.003920 -0.000251 -0.000207 -0.000017 -0.000041 0.000802 7 8 9 10 11 12 1 C -0.047151 0.003784 0.000714 0.003644 -0.049080 0.337494 2 C 0.354476 -0.041233 0.004501 0.000740 0.006575 -0.063508 3 C -0.042967 0.357869 -0.043116 0.004655 0.000403 0.005750 4 C 0.004594 -0.043422 0.359291 -0.042984 0.004767 0.000351 5 C 0.000338 0.004548 -0.042795 0.357590 -0.045825 0.005384 6 C 0.006594 0.000926 0.004705 -0.040166 0.354685 -0.048027 7 H 0.585545 -0.005088 -0.000166 0.000017 -0.000155 -0.012017 8 H -0.005088 0.598300 -0.005543 -0.000186 0.000018 -0.000176 9 H -0.000166 -0.005543 0.597795 -0.005543 -0.000180 0.000009 10 H 0.000017 -0.000186 -0.005543 0.596931 -0.005562 -0.000148 11 H -0.000155 0.000018 -0.000180 -0.005562 0.611498 -0.008952 12 C -0.012017 -0.000176 0.000009 -0.000148 -0.008952 4.922771 13 H 0.000250 0.000003 0.000000 0.000004 0.000304 0.366223 14 H 0.000500 0.000003 0.000000 -0.000004 0.007899 0.356573 15 O 0.014039 0.000002 0.000000 0.000000 0.000035 0.264172 16 H -0.000513 0.000005 0.000000 0.000000 0.000011 -0.035903 13 14 15 16 1 C -0.029378 -0.053230 -0.050621 0.003920 2 C -0.007354 0.007639 0.001541 -0.000251 3 C -0.000176 -0.000066 0.000582 -0.000207 4 C 0.000036 -0.000003 -0.000003 -0.000017 5 C -0.000285 0.000068 -0.000064 -0.000041 6 C 0.001566 -0.003603 0.002240 0.000802 7 H 0.000250 0.000500 0.014039 -0.000513 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 -0.000004 0.000000 0.000000 11 H 0.000304 0.007899 0.000035 0.000011 12 C 0.366223 0.356573 0.264172 -0.035903 13 H 0.590514 -0.045283 -0.040818 0.008246 14 H -0.045283 0.636717 -0.033352 -0.005982 15 O -0.040818 -0.033352 8.217554 0.234893 16 H 0.008246 -0.005982 0.234893 0.401312 Mulliken atomic charges: 1 1 C 0.103152 2 C -0.174495 3 C -0.128751 4 C -0.129072 5 C -0.128168 6 C -0.181258 7 H 0.141704 8 H 0.130192 9 H 0.130329 10 H 0.131011 11 H 0.123558 12 C -0.089995 13 H 0.156148 14 H 0.132122 15 O -0.610200 16 H 0.393723 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103152 2 C -0.032791 3 C 0.001442 4 C 0.001258 5 C 0.002843 6 C -0.057700 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.198274 13 H 0.000000 14 H 0.000000 15 O -0.216478 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040433 2 C -0.065113 3 C 0.006363 4 C -0.030610 5 C -0.003418 6 C -0.041793 7 H 0.045672 8 H 0.010281 9 H 0.015551 10 H 0.012389 11 H 0.014665 12 C 0.570176 13 H -0.067726 14 H -0.082673 15 O -0.599475 16 H 0.256144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040433 2 C -0.019440 3 C 0.016644 4 C -0.015059 5 C 0.008971 6 C -0.027128 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.419776 13 H 0.000000 14 H 0.000000 15 O -0.343331 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.3113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1242 Y= 0.6777 Z= -0.9824 Tot= 1.6396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1593 YY= -43.2806 ZZ= -46.8633 XY= -2.1453 XZ= 1.4885 YZ= 0.4898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7249 YY= 3.1538 ZZ= -0.4289 XY= -2.1453 XZ= 1.4885 YZ= 0.4898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0009 YYY= -1.8521 ZZZ= -4.8072 XYY= -0.5618 XXY= 5.1403 XXZ= -7.1701 XZZ= -15.6097 YZZ= -1.8359 YYZ= -1.4080 XYZ= -2.6277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8516 YYYY= -307.1995 ZZZZ= -64.2269 XXXY= -12.0585 XXXZ= 10.4206 YYYX= 3.0762 YYYZ= -1.4896 ZZZX= 12.3922 ZZZY= 4.0030 XXYY= -195.5324 XXZZ= -149.7778 YYZZ= -70.3814 XXYZ= 4.7851 YYXZ= 2.2264 ZZXY= 5.2221 N-N= 3.402360122525D+02 E-N=-1.486468561720D+03 KE= 3.434825638091D+02 Exact polarizability: 93.887 -1.362 81.251 -4.112 -1.340 35.936 Approx polarizability: 143.205 0.003 136.400 -7.843 -3.373 53.143 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182592 0.000070053 0.000091872 2 6 0.000013544 0.000028147 0.000237126 3 6 -0.000013529 -0.000006581 0.000203223 4 6 0.000035756 0.000026498 0.000220011 5 6 0.000067376 0.000005523 0.000187825 6 6 -0.000077191 0.000007490 0.000225445 7 1 -0.000025852 -0.000011119 -0.000204584 8 1 -0.000000016 -0.000016648 -0.000208095 9 1 -0.000037784 -0.000006538 -0.000214077 10 1 -0.000023971 -0.000037820 -0.000202335 11 1 0.000012587 -0.000023233 -0.000186055 12 6 -0.000208303 -0.000151607 -0.000833359 13 1 -0.000109120 -0.000030497 0.000226867 14 1 0.000053248 -0.000076717 0.000020257 15 8 0.000337682 0.000206558 0.000666508 16 1 -0.000207020 0.000016492 -0.000230628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833359 RMS 0.000205944 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 340.2360122525 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 340.2360122525 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) = -346.770069921 A.U. after 9 cycles Convg = 0.8488D-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= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14753 -10.23449 -10.19389 -10.19083 -10.18989 Alpha occ. eigenvalues -- -10.18976 -10.18918 -10.18603 -1.01923 -0.85200 Alpha occ. eigenvalues -- -0.76131 -0.74260 -0.67450 -0.60396 -0.58618 Alpha occ. eigenvalues -- -0.52223 -0.49414 -0.46106 -0.44045 -0.43636 Alpha occ. eigenvalues -- -0.41989 -0.41478 -0.36377 -0.35775 -0.34232 Alpha occ. eigenvalues -- -0.32392 -0.27692 -0.24952 -0.24165 Alpha virt. eigenvalues -- -0.00356 -0.00068 0.08231 0.09676 0.12640 Alpha virt. eigenvalues -- 0.14044 0.15197 0.16335 0.18298 0.18770 Alpha virt. eigenvalues -- 0.19298 0.22555 0.25424 0.30658 0.32064 Alpha virt. eigenvalues -- 0.33307 0.34661 0.47099 0.51963 0.52146 Alpha virt. eigenvalues -- 0.53434 0.54865 0.57277 0.58259 0.59555 Alpha virt. eigenvalues -- 0.59885 0.61461 0.61757 0.62251 0.63697 Alpha virt. eigenvalues -- 0.66852 0.69503 0.71672 0.74840 0.76201 Alpha virt. eigenvalues -- 0.80532 0.83032 0.83841 0.84539 0.85690 Alpha virt. eigenvalues -- 0.88269 0.90906 0.92291 0.93374 0.94622 Alpha virt. eigenvalues -- 0.99119 1.02816 1.03864 1.09593 1.10917 Alpha virt. eigenvalues -- 1.11977 1.17479 1.18712 1.22785 1.25776 Alpha virt. eigenvalues -- 1.29907 1.40084 1.43388 1.44285 1.45930 Alpha virt. eigenvalues -- 1.48095 1.49418 1.51391 1.59504 1.66806 Alpha virt. eigenvalues -- 1.74176 1.78917 1.80640 1.82026 1.89468 Alpha virt. eigenvalues -- 1.91209 1.92340 1.97715 2.01610 2.05978 Alpha virt. eigenvalues -- 2.08020 2.09009 2.14031 2.14972 2.16899 Alpha virt. eigenvalues -- 2.22165 2.24736 2.30318 2.31001 2.34478 Alpha virt. eigenvalues -- 2.37213 2.46020 2.47620 2.58116 2.58882 Alpha virt. eigenvalues -- 2.65517 2.71974 2.73665 2.73732 2.78749 Alpha virt. eigenvalues -- 2.86352 2.88248 3.06874 3.40939 3.75427 Alpha virt. eigenvalues -- 4.08727 4.11562 4.12267 4.26045 4.33013 Alpha virt. eigenvalues -- 4.41278 4.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810766 0.524406 -0.025430 -0.035532 -0.016891 0.517422 2 C 0.524406 4.993321 0.514641 -0.033834 -0.044136 -0.044819 3 C -0.025430 0.514641 4.882638 0.545568 -0.027425 -0.043832 4 C -0.035532 -0.033834 0.545568 4.855903 0.551680 -0.036680 5 C -0.016891 -0.044136 -0.027425 0.551680 4.863704 0.522974 6 C 0.517422 -0.044819 -0.043832 -0.036680 0.522974 4.987157 7 H -0.046685 0.354909 -0.042866 0.004574 0.000345 0.006562 8 H 0.003765 -0.040940 0.357930 -0.043527 0.004541 0.000926 9 H 0.000712 0.004514 -0.043171 0.359053 -0.043153 0.004721 10 H 0.003672 0.000735 0.004682 -0.043354 0.357286 -0.040415 11 H -0.048656 0.006601 0.000398 0.004776 -0.046176 0.354387 12 C 0.338652 -0.063837 0.005712 0.000360 0.005414 -0.048195 13 H -0.028025 -0.007127 -0.000175 0.000035 -0.000278 0.001466 14 H -0.054024 0.007734 -0.000068 -0.000003 0.000073 -0.003928 15 O -0.049984 0.001390 0.000575 -0.000003 -0.000064 0.002241 16 H 0.004225 -0.000100 -0.000225 -0.000018 -0.000043 0.000822 7 8 9 10 11 12 1 C -0.046685 0.003765 0.000712 0.003672 -0.048656 0.338652 2 C 0.354909 -0.040940 0.004514 0.000735 0.006601 -0.063837 3 C -0.042866 0.357930 -0.043171 0.004682 0.000398 0.005712 4 C 0.004574 -0.043527 0.359053 -0.043354 0.004776 0.000360 5 C 0.000345 0.004541 -0.043153 0.357286 -0.046176 0.005414 6 C 0.006562 0.000926 0.004721 -0.040415 0.354387 -0.048195 7 H 0.582386 -0.005056 -0.000166 0.000017 -0.000155 -0.011975 8 H -0.005056 0.597441 -0.005554 -0.000186 0.000018 -0.000175 9 H -0.000166 -0.005554 0.600280 -0.005593 -0.000181 0.000009 10 H 0.000017 -0.000186 -0.005593 0.600366 -0.005597 -0.000148 11 H -0.000155 0.000018 -0.000181 -0.005597 0.612561 -0.009103 12 C -0.011975 -0.000175 0.000009 -0.000148 -0.009103 4.926342 13 H 0.000244 0.000003 0.000000 0.000003 0.000298 0.369510 14 H 0.000495 0.000003 0.000000 -0.000003 0.007920 0.355098 15 O 0.013892 0.000002 0.000000 0.000000 0.000034 0.261343 16 H -0.000523 0.000005 0.000000 0.000000 0.000011 -0.036537 13 14 15 16 1 C -0.028025 -0.054024 -0.049984 0.004225 2 C -0.007127 0.007734 0.001390 -0.000100 3 C -0.000175 -0.000068 0.000575 -0.000225 4 C 0.000035 -0.000003 -0.000003 -0.000018 5 C -0.000278 0.000073 -0.000064 -0.000043 6 C 0.001466 -0.003928 0.002241 0.000822 7 H 0.000244 0.000495 0.013892 -0.000523 8 H 0.000003 0.000003 0.000002 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000000 0.000000 11 H 0.000298 0.007920 0.000034 0.000011 12 C 0.369510 0.355098 0.261343 -0.036537 13 H 0.564676 -0.043707 -0.039329 0.008246 14 H -0.043707 0.644845 -0.034062 -0.006232 15 O -0.039329 -0.034062 8.220704 0.230996 16 H 0.008246 -0.006232 0.230996 0.415465 Mulliken atomic charges: 1 1 C 0.101607 2 C -0.173458 3 C -0.128953 4 C -0.128998 5 C -0.127852 6 C -0.180807 7 H 0.144002 8 H 0.130806 9 H 0.128530 10 H 0.128536 11 H 0.122862 12 C -0.092469 13 H 0.174160 14 H 0.125861 15 O -0.607736 16 H 0.383907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101607 2 C -0.029455 3 C 0.001853 4 C -0.000468 5 C 0.000685 6 C -0.057944 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.207552 13 H 0.000000 14 H 0.000000 15 O -0.223828 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.038837 2 C -0.064808 3 C 0.006628 4 C -0.031005 5 C -0.003497 6 C -0.041655 7 H 0.047264 8 H 0.010779 9 H 0.014123 10 H 0.010432 11 H 0.014152 12 C 0.563166 13 H -0.051579 14 H -0.085772 15 O -0.593041 16 H 0.243649 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038837 2 C -0.017543 3 C 0.017407 4 C -0.016881 5 C 0.006935 6 C -0.027503 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.425815 13 H 0.000000 14 H 0.000000 15 O -0.349392 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1001.3616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0852 Y= 0.6649 Z= -0.6372 Tot= 1.4233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2475 YY= -43.3048 ZZ= -46.8184 XY= -2.2110 XZ= 1.3305 YZ= 0.5097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7906 YY= 3.1521 ZZ= -0.3615 XY= -2.2110 XZ= 1.3305 YZ= 0.5097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6732 YYY= -2.0458 ZZZ= -4.1153 XYY= -0.5783 XXY= 5.1804 XXZ= -5.7703 XZZ= -15.7429 YZZ= -1.7715 YYZ= -0.9611 XYZ= -2.6692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.0564 YYYY= -307.3440 ZZZZ= -63.9543 XXXY= -12.5586 XXXZ= 9.1467 YYYX= 2.9737 YYYZ= -1.4390 ZZZX= 11.5978 ZZZY= 4.0769 XXYY= -195.8576 XXZZ= -149.7645 YYZZ= -70.3485 XXYZ= 4.8531 YYXZ= 2.2586 ZZXY= 4.9164 N-N= 3.402360122525D+02 E-N=-1.486465090706D+03 KE= 3.434846465641D+02 Exact polarizability: 93.936 -1.360 81.272 -4.009 -1.338 35.929 Approx polarizability: 143.265 -0.014 136.409 -7.792 -3.377 53.174 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074251 0.000008289 -0.000098871 2 6 -0.000069228 -0.000071185 -0.000212409 3 6 -0.000002257 -0.000024339 -0.000208576 4 6 -0.000041805 0.000007224 -0.000205426 5 6 -0.000030695 -0.000066258 -0.000186182 6 6 -0.000054782 0.000010836 -0.000245297 7 1 0.000041808 0.000027959 0.000197052 8 1 0.000009729 0.000010524 0.000203353 9 1 0.000031076 -0.000006057 0.000204213 10 1 0.000034612 0.000029784 0.000203827 11 1 0.000010102 0.000007452 0.000198289 12 6 0.000281490 0.000251916 0.000746201 13 1 0.000072933 -0.000021852 -0.000237382 14 1 -0.000055295 0.000045683 0.000007384 15 8 -0.000409188 -0.000255424 -0.000606700 16 1 0.000255750 0.000045449 0.000240524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746201 RMS 0.000202248 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= 7.1351360133D-04 Isotropic polarizability= 70.37 Bohr**3. 1 2 3 1 0.939167D+02 2 -0.136179D+01 0.812631D+02 3 -0.406073D+01 -0.133912D+01 0.359314D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.5019668375D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.9770026312D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6029118194D-02 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.761397D+02 K= 2 block: 1 2 1 0.448684D+01 2 0.151903D+02 0.325307D+02 K= 3 block: 1 2 3 1 -0.128010D+02 2 -0.437608D+00 -0.566903D+01 3 -0.273160D+02 -0.530477D+00 0.202159D+01 Full mass-weighted force constant matrix: Low frequencies --- -3.5301 -0.0006 0.0006 0.0009 11.6876 14.0890 Low frequencies --- 62.8875 169.7187 255.7402 Diagonal vibrational polarizability: 33.8599905 11.3594912 16.8755124 Diagonal vibrational hyperpolarizability: 57.1685630 -61.7690449 135.1101624 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 -- 62.8364 169.7173 255.7365 Red. masses -- 3.0297 3.3447 3.2926 Frc consts -- 0.0070 0.0568 0.1269 IR Inten -- 2.7776 0.4624 4.1230 Raman Activ -- 3.9930 5.1643 1.1685 Depolar (P) -- 0.7437 0.7439 0.7328 Depolar (U) -- 0.8530 0.8531 0.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.11 0.00 -0.09 -0.16 0.00 -0.13 0.08 2 6 -0.03 0.02 -0.15 0.07 -0.07 -0.13 0.10 -0.10 0.12 3 6 -0.03 0.00 -0.07 0.10 0.00 0.04 0.12 0.00 -0.01 4 6 0.01 -0.01 0.07 0.07 0.05 0.17 0.05 0.05 -0.13 5 6 0.04 0.00 0.12 -0.01 0.02 0.02 -0.03 0.03 0.02 6 6 0.04 0.02 0.03 -0.03 -0.06 -0.15 -0.04 -0.09 0.13 7 1 -0.06 0.04 -0.24 0.10 -0.11 -0.17 0.17 -0.17 0.17 8 1 -0.05 -0.01 -0.11 0.16 0.03 0.11 0.20 0.03 -0.05 9 1 0.01 -0.03 0.15 0.09 0.11 0.35 0.05 0.11 -0.29 10 1 0.07 -0.01 0.23 -0.04 0.06 0.08 -0.11 0.09 0.00 11 1 0.07 0.04 0.06 -0.09 -0.08 -0.20 -0.11 -0.11 0.16 12 6 0.00 0.08 -0.16 0.03 -0.05 0.07 0.00 0.06 -0.16 13 1 0.05 0.44 -0.15 0.22 -0.20 0.13 -0.13 0.40 -0.20 14 1 -0.01 -0.06 -0.49 0.05 0.04 0.29 0.25 0.00 -0.44 15 8 -0.03 -0.11 0.22 -0.17 0.13 0.07 -0.16 0.12 0.00 16 1 -0.13 -0.38 0.22 -0.44 0.34 -0.03 -0.09 -0.18 0.04 4 5 6 A A A Frequencies -- 351.9786 418.1722 421.6313 Red. masses -- 1.3843 3.0811 2.6377 Frc consts -- 0.1010 0.3174 0.2763 IR Inten -- 105.1603 7.8184 47.4919 Raman Activ -- 1.3988 1.0797 3.6473 Depolar (P) -- 0.7272 0.4015 0.4058 Depolar (U) -- 0.8421 0.5729 0.5773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 0.05 -0.03 -0.02 0.07 -0.05 2 6 -0.01 -0.05 -0.04 0.04 0.07 0.21 0.03 0.09 -0.07 3 6 0.00 -0.01 -0.04 -0.01 0.00 -0.18 0.04 0.03 0.10 4 6 -0.02 0.02 0.06 0.04 -0.02 -0.03 0.09 -0.04 -0.04 5 6 -0.05 0.01 0.00 0.07 -0.01 0.20 0.09 -0.04 -0.07 6 6 -0.05 -0.03 -0.05 0.03 0.01 -0.18 0.09 0.04 0.10 7 1 0.01 -0.06 -0.04 0.06 0.08 0.45 0.03 0.08 -0.09 8 1 0.03 0.00 -0.07 -0.07 -0.02 -0.37 -0.03 0.01 0.25 9 1 -0.01 0.05 0.13 0.04 -0.05 -0.05 0.08 -0.08 -0.06 10 1 -0.06 0.02 0.00 0.11 0.00 0.44 0.09 -0.05 -0.12 11 1 -0.09 -0.05 -0.10 0.07 0.02 -0.38 0.20 0.08 0.24 12 6 0.03 0.03 0.04 -0.05 -0.05 0.01 -0.11 -0.07 0.03 13 1 0.01 0.05 0.04 0.00 -0.15 0.03 -0.02 -0.24 0.05 14 1 0.10 0.05 0.03 -0.10 -0.02 0.11 -0.19 -0.03 0.18 15 8 0.04 0.07 0.00 -0.10 -0.01 -0.02 -0.19 0.00 -0.04 16 1 0.72 -0.56 0.24 0.09 -0.21 0.05 0.38 -0.59 0.17 7 8 9 A A A Frequencies -- 478.1606 603.2188 634.2423 Red. masses -- 3.1469 4.6242 6.3907 Frc consts -- 0.4239 0.9914 1.5146 IR Inten -- 9.4396 11.3155 0.1492 Raman Activ -- 1.2237 1.8124 4.8508 Depolar (P) -- 0.4840 0.7455 0.7483 Depolar (U) -- 0.6523 0.8542 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.28 0.22 0.01 0.10 0.02 0.14 -0.01 2 6 0.03 0.04 -0.04 -0.02 -0.04 0.06 0.27 0.16 -0.03 3 6 0.04 0.02 -0.13 -0.09 -0.09 -0.06 0.20 -0.29 -0.01 4 6 0.12 -0.01 0.18 -0.20 0.03 0.12 -0.02 -0.14 0.02 5 6 0.04 -0.05 -0.12 0.03 0.13 -0.09 -0.30 -0.19 0.03 6 6 0.03 -0.04 -0.04 0.07 0.19 0.05 -0.19 0.25 0.01 7 1 0.06 -0.02 -0.28 -0.22 0.11 -0.09 0.15 0.26 -0.04 8 1 -0.04 -0.01 -0.37 0.00 -0.06 -0.29 0.04 -0.34 -0.01 9 1 0.13 -0.01 0.31 -0.21 -0.02 0.09 0.06 0.28 -0.02 10 1 -0.02 -0.03 -0.35 0.18 -0.04 -0.33 -0.17 -0.30 0.00 11 1 0.07 -0.03 -0.28 -0.08 0.14 -0.10 -0.04 0.30 -0.02 12 6 -0.13 0.03 0.02 0.21 -0.19 -0.08 0.00 0.01 -0.02 13 1 -0.38 0.21 -0.05 0.21 -0.19 -0.08 0.00 0.05 -0.02 14 1 -0.03 -0.03 -0.19 0.26 -0.17 -0.04 -0.01 0.00 -0.04 15 8 -0.05 -0.04 -0.02 -0.15 0.01 -0.02 0.01 0.02 0.01 16 1 -0.14 0.13 -0.06 -0.16 -0.29 0.00 -0.02 0.03 0.00 10 11 12 A A A Frequencies -- 713.2856 752.7013 813.0375 Red. masses -- 2.4903 1.4614 3.9209 Frc consts -- 0.7465 0.4878 1.5271 IR Inten -- 12.3177 41.8302 3.0946 Raman Activ -- 0.4606 1.4547 10.6243 Depolar (P) -- 0.6140 0.3422 0.1144 Depolar (U) -- 0.7608 0.5099 0.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.15 -0.04 0.00 -0.10 -0.01 0.01 0.13 2 6 -0.01 -0.02 -0.13 0.00 0.03 0.06 -0.04 0.18 -0.04 3 6 0.02 -0.01 0.17 -0.01 0.05 0.01 -0.09 0.21 -0.01 4 6 -0.03 -0.01 -0.12 0.05 0.00 0.08 0.12 -0.04 -0.07 5 6 0.03 0.03 0.17 -0.02 -0.04 0.02 -0.12 -0.15 0.02 6 6 0.00 0.02 -0.12 -0.02 -0.04 0.08 -0.08 -0.09 -0.01 7 1 -0.06 -0.01 -0.49 0.00 0.00 -0.20 0.01 0.15 -0.03 8 1 0.02 -0.02 -0.05 -0.10 0.00 -0.49 -0.33 0.14 0.27 9 1 -0.07 -0.03 -0.55 0.00 -0.03 -0.50 0.14 -0.05 0.29 10 1 0.04 -0.01 -0.07 -0.13 -0.03 -0.52 -0.26 0.00 0.25 11 1 -0.05 -0.01 -0.52 -0.02 -0.05 -0.25 -0.01 -0.07 -0.05 12 6 0.00 -0.02 0.02 0.03 0.00 -0.03 0.23 -0.16 -0.07 13 1 -0.11 0.06 -0.01 0.18 -0.12 0.01 0.23 -0.10 -0.08 14 1 0.06 -0.03 -0.05 -0.05 0.04 0.11 0.36 -0.13 -0.06 15 8 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 0.04 0.01 16 1 0.00 0.00 0.00 0.00 -0.05 0.01 -0.16 -0.15 -0.01 13 14 15 A A A Frequencies -- 866.9864 920.9505 972.8229 Red. masses -- 1.2475 1.3223 1.3422 Frc consts -- 0.5525 0.6608 0.7484 IR Inten -- 0.1531 3.2264 0.0377 Raman Activ -- 5.7265 2.5542 0.0203 Depolar (P) -- 0.7434 0.7093 0.7150 Depolar (U) -- 0.8528 0.8299 0.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 0.01 0.06 0.00 0.02 -0.08 -0.01 -0.01 -0.09 3 6 0.00 0.01 0.08 -0.01 0.02 -0.01 0.01 0.01 0.07 4 6 0.00 0.00 0.01 0.01 0.00 0.10 0.00 0.00 0.03 5 6 -0.01 -0.01 -0.07 0.00 0.00 0.02 -0.01 -0.01 -0.10 6 6 -0.01 -0.01 -0.08 -0.01 0.00 -0.09 0.01 0.01 0.08 7 1 -0.05 -0.01 -0.45 0.05 0.04 0.49 0.06 0.01 0.51 8 1 -0.05 -0.03 -0.52 -0.03 0.01 0.07 -0.03 -0.02 -0.39 9 1 0.00 0.00 -0.06 -0.06 -0.05 -0.58 -0.01 -0.01 -0.16 10 1 0.04 0.03 0.47 -0.01 -0.02 -0.14 0.06 0.03 0.55 11 1 0.05 0.03 0.52 0.05 0.04 0.52 -0.04 -0.02 -0.47 12 6 0.01 0.00 0.00 0.02 -0.03 0.04 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.11 0.15 0.00 -0.02 0.01 0.00 14 1 0.01 -0.01 -0.01 0.13 -0.08 -0.14 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.02 -0.01 0.00 0.02 0.07 -0.01 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 993.7056 1001.1464 1017.8893 Red. masses -- 1.4025 1.3785 6.0972 Frc consts -- 0.8160 0.8140 3.7220 IR Inten -- 14.0986 8.7261 1.8009 Raman Activ -- 0.6527 0.7151 20.3516 Depolar (P) -- 0.3042 0.4194 0.0960 Depolar (U) -- 0.4665 0.5909 0.1753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.08 0.00 0.02 0.07 0.03 -0.01 -0.02 2 6 -0.01 -0.03 0.01 -0.02 -0.04 -0.06 -0.24 -0.31 0.05 3 6 0.01 -0.02 -0.06 0.01 -0.01 0.07 -0.01 0.07 -0.01 4 6 0.02 0.02 0.07 0.00 0.01 -0.05 0.36 -0.07 -0.03 5 6 -0.01 -0.01 -0.04 0.00 -0.01 0.05 -0.04 -0.06 0.01 6 6 0.00 -0.01 -0.01 -0.01 0.00 -0.05 -0.11 0.38 -0.01 7 1 -0.02 -0.05 -0.14 0.05 -0.04 0.41 -0.23 -0.34 -0.03 8 1 0.09 0.02 0.42 0.01 -0.02 -0.42 0.03 0.07 0.03 9 1 -0.02 0.03 -0.45 0.05 0.06 0.34 0.37 -0.07 -0.03 10 1 0.00 0.04 0.32 -0.05 -0.02 -0.32 0.00 -0.08 -0.01 11 1 0.00 -0.01 -0.02 0.04 0.02 0.29 -0.05 0.41 -0.03 12 6 -0.01 0.06 -0.10 -0.01 0.05 -0.09 0.02 0.00 0.03 13 1 0.14 -0.38 -0.05 0.11 -0.32 -0.05 0.01 0.11 0.02 14 1 -0.21 0.18 0.32 -0.16 0.15 0.26 0.00 -0.05 -0.08 15 8 0.02 0.01 0.02 0.02 0.01 0.02 -0.02 -0.01 -0.01 16 1 -0.19 -0.23 -0.01 -0.19 -0.20 -0.02 0.08 0.08 0.00 19 20 21 A A A Frequencies -- 1055.0274 1070.4418 1118.3888 Red. masses -- 2.6148 3.6014 1.6906 Frc consts -- 1.7148 2.4314 1.2459 IR Inten -- 19.2899 61.6207 4.8566 Raman Activ -- 9.5354 3.2821 0.7314 Depolar (P) -- 0.1340 0.3211 0.3077 Depolar (U) -- 0.2363 0.4861 0.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.07 0.03 0.00 0.00 -0.04 0.01 2 6 0.03 -0.07 0.01 -0.07 0.02 -0.01 0.11 0.01 -0.01 3 6 0.01 0.19 -0.02 0.01 -0.10 0.01 -0.04 0.05 0.00 4 6 -0.15 0.04 0.01 0.08 0.04 -0.01 -0.01 -0.08 0.01 5 6 -0.09 -0.20 0.02 -0.06 0.03 0.00 0.06 0.05 -0.01 6 6 0.08 0.03 -0.01 0.02 -0.10 0.01 -0.10 0.05 0.01 7 1 0.26 -0.27 -0.04 -0.39 0.32 0.07 0.42 -0.25 -0.03 8 1 0.39 0.33 -0.03 -0.09 -0.14 0.00 -0.30 -0.02 0.03 9 1 -0.15 0.11 0.00 0.13 0.30 -0.03 -0.09 -0.51 0.04 10 1 0.15 -0.42 0.02 -0.36 0.29 0.02 0.22 -0.08 -0.01 11 1 0.42 0.13 -0.06 -0.03 -0.12 -0.01 -0.48 -0.07 0.05 12 6 0.03 0.10 0.04 0.17 0.24 0.11 0.04 0.10 0.01 13 1 0.07 0.05 0.05 0.24 0.11 0.12 0.09 -0.03 0.03 14 1 -0.03 0.08 0.05 0.07 0.20 0.12 0.04 0.15 0.12 15 8 -0.05 -0.07 -0.03 -0.15 -0.19 -0.10 -0.03 -0.06 -0.02 16 1 0.04 0.03 -0.02 0.08 0.04 -0.07 -0.02 -0.03 -0.03 22 23 24 A A A Frequencies -- 1192.2673 1208.6992 1215.1152 Red. masses -- 1.1038 1.1561 1.2285 Frc consts -- 0.9245 0.9951 1.0687 IR Inten -- 0.1434 0.9763 9.3075 Raman Activ -- 5.5352 8.1920 12.5818 Depolar (P) -- 0.7426 0.5555 0.3316 Depolar (U) -- 0.8523 0.7142 0.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.06 0.01 0.00 0.09 0.01 0.04 2 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.01 3 6 -0.04 -0.02 0.01 -0.03 -0.03 0.00 -0.03 0.02 0.00 4 6 0.01 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.00 -0.03 0.04 0.00 -0.02 -0.01 0.00 6 6 0.00 -0.01 0.00 0.05 0.02 -0.01 0.01 -0.02 -0.01 7 1 0.15 -0.14 -0.01 0.39 -0.35 -0.03 0.05 -0.03 0.03 8 1 -0.47 -0.16 0.05 -0.36 -0.15 0.04 -0.14 -0.02 0.02 9 1 0.13 0.67 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.00 10 1 0.35 -0.30 -0.02 -0.35 0.32 0.01 -0.13 0.08 0.01 11 1 -0.12 -0.05 0.01 0.54 0.19 -0.06 -0.11 -0.06 0.04 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.05 -0.02 -0.05 13 1 -0.01 0.01 0.00 0.03 0.01 0.00 0.53 0.11 0.10 14 1 0.02 -0.01 -0.01 0.07 0.01 0.00 -0.53 -0.17 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.36 0.38 0.08 25 26 27 A A A Frequencies -- 1231.3649 1332.9481 1364.7269 Red. masses -- 2.2821 2.1360 2.0656 Frc consts -- 2.0388 2.2361 2.2666 IR Inten -- 14.1057 3.3792 0.7107 Raman Activ -- 4.6490 2.1320 0.3164 Depolar (P) -- 0.1118 0.5162 0.7417 Depolar (U) -- 0.2010 0.6810 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.05 -0.06 0.01 0.22 -0.03 0.00 0.02 0.00 2 6 0.06 -0.02 0.00 0.02 -0.06 0.00 0.14 -0.10 -0.01 3 6 -0.07 0.07 0.00 -0.09 -0.06 0.01 -0.08 -0.01 0.01 4 6 0.02 0.00 0.00 0.01 0.06 0.00 0.03 0.16 -0.01 5 6 -0.09 -0.03 0.01 0.08 -0.08 0.00 0.07 -0.04 0.00 6 6 0.05 0.00 0.00 -0.06 -0.05 0.01 -0.16 -0.04 0.02 7 1 -0.07 0.10 -0.02 0.29 -0.30 -0.03 -0.40 0.39 0.04 8 1 -0.43 -0.05 0.03 0.36 0.09 -0.04 -0.24 -0.06 0.02 9 1 0.01 -0.01 0.00 0.00 0.02 0.00 -0.08 -0.38 0.03 10 1 -0.34 0.17 0.01 -0.24 0.19 0.01 0.17 -0.13 -0.01 11 1 -0.16 -0.08 -0.01 -0.33 -0.15 0.03 0.54 0.20 -0.06 12 6 -0.11 0.03 0.03 0.08 -0.03 0.06 -0.01 0.01 -0.01 13 1 -0.62 -0.12 -0.09 -0.24 0.08 -0.02 0.04 0.00 0.01 14 1 -0.03 0.07 0.06 -0.33 -0.23 -0.19 0.01 0.00 -0.01 15 8 0.03 0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 16 1 -0.20 -0.22 -0.02 -0.21 -0.22 -0.05 0.02 0.01 0.01 28 29 30 A A A Frequencies -- 1397.2162 1433.9578 1501.6295 Red. masses -- 1.3334 1.2833 2.1567 Frc consts -- 1.5337 1.5547 2.8653 IR Inten -- 4.4197 76.3774 11.5341 Raman Activ -- 4.2265 17.8083 0.6783 Depolar (P) -- 0.7497 0.5788 0.7293 Depolar (U) -- 0.8569 0.7332 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.02 0.00 -0.01 0.04 0.16 -0.01 2 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.10 -0.03 0.01 3 6 -0.07 -0.02 0.01 0.04 0.00 0.00 0.12 -0.04 -0.01 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.13 -0.01 5 6 0.05 -0.05 0.00 -0.02 0.02 0.00 -0.14 0.02 0.01 6 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.08 -0.07 0.00 7 1 0.08 -0.06 -0.01 -0.01 -0.01 0.00 0.09 -0.22 -0.01 8 1 0.20 0.07 -0.02 -0.08 -0.04 0.01 -0.30 -0.20 0.04 9 1 0.02 0.11 -0.01 -0.02 -0.09 0.01 -0.11 -0.61 0.04 10 1 -0.16 0.13 0.00 0.10 -0.08 -0.01 0.23 -0.33 0.00 11 1 -0.13 -0.03 0.02 0.05 0.00 -0.01 -0.16 -0.16 0.02 12 6 -0.06 -0.02 -0.08 0.12 0.02 -0.04 -0.04 -0.04 0.00 13 1 -0.06 -0.15 -0.08 -0.62 -0.31 -0.24 0.08 0.09 0.02 14 1 0.62 0.27 0.21 -0.38 -0.08 0.01 0.30 0.07 0.06 15 8 -0.02 -0.03 0.04 -0.04 -0.01 0.04 0.00 0.00 0.00 16 1 0.38 0.39 0.10 0.34 0.36 0.10 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1530.1639 1546.2021 1645.4259 Red. masses -- 1.1383 2.0145 5.5393 Frc consts -- 1.5704 2.8376 8.8361 IR Inten -- 1.7261 5.7619 0.1888 Raman Activ -- 15.6146 1.9129 7.3137 Depolar (P) -- 0.6323 0.6886 0.7448 Depolar (U) -- 0.7748 0.8156 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.12 0.04 0.01 -0.05 -0.30 0.02 2 6 0.02 -0.03 0.00 0.04 -0.10 0.00 -0.07 0.21 0.00 3 6 0.02 0.02 0.00 0.13 0.07 -0.02 -0.09 -0.18 0.02 4 6 -0.02 0.00 0.00 -0.09 0.02 0.01 0.06 0.35 -0.03 5 6 0.02 -0.02 0.00 0.08 -0.11 0.00 0.04 -0.22 0.01 6 6 0.02 0.02 0.00 0.08 0.07 -0.01 0.12 0.17 -0.02 7 1 -0.09 0.07 0.00 -0.32 0.20 0.03 0.28 -0.09 -0.02 8 1 -0.10 -0.02 0.01 -0.44 -0.11 0.05 0.21 -0.10 -0.01 9 1 -0.02 0.02 0.00 -0.12 0.00 0.01 -0.10 -0.48 0.04 10 1 -0.08 0.06 0.00 -0.35 0.24 0.02 -0.26 0.02 0.02 11 1 -0.09 -0.02 0.02 -0.41 -0.08 0.04 -0.29 0.03 0.02 12 6 0.03 -0.06 -0.04 0.01 0.02 0.01 0.02 0.03 0.00 13 1 -0.13 0.68 -0.07 0.09 -0.28 0.03 -0.02 -0.01 0.00 14 1 -0.20 0.19 0.62 0.13 -0.08 -0.26 -0.22 -0.02 0.02 15 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1665.5467 2998.6468 3074.7758 Red. masses -- 5.5067 1.0709 1.0924 Frc consts -- 9.0003 5.6735 6.0852 IR Inten -- 1.2459 61.8294 27.8542 Raman Activ -- 25.1290 96.9898 131.3279 Depolar (P) -- 0.6383 0.1495 0.3509 Depolar (U) -- 0.7792 0.2602 0.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.28 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.25 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.31 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 -0.32 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.29 -0.18 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.18 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.37 0.20 -0.05 0.01 -0.02 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.00 0.02 -0.07 0.01 0.02 0.02 -0.08 13 1 -0.05 0.05 -0.01 -0.05 -0.01 0.22 -0.25 0.01 0.94 14 1 -0.01 0.03 0.06 -0.20 0.87 -0.38 0.05 -0.18 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3171.4029 3182.6547 3192.8127 Red. masses -- 1.0868 1.0865 1.0910 Frc consts -- 6.4403 6.4841 6.5527 IR Inten -- 9.9896 0.4935 25.2231 Raman Activ -- 48.5685 92.2079 84.8956 Depolar (P) -- 0.5001 0.6432 0.6853 Depolar (U) -- 0.6668 0.7829 0.8133 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 0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.01 0.00 0.02 -0.05 0.00 0.01 -0.04 0.00 4 6 0.01 0.00 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 5 6 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.04 0.01 6 6 -0.02 0.07 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 7 1 0.02 0.03 0.00 -0.16 -0.19 0.02 -0.20 -0.23 0.03 8 1 0.04 -0.11 0.00 -0.22 0.64 -0.02 -0.17 0.50 -0.01 9 1 -0.18 0.03 0.01 0.56 -0.11 -0.05 -0.34 0.06 0.03 10 1 0.27 0.32 -0.04 -0.14 -0.16 0.02 0.42 0.48 -0.07 11 1 0.28 -0.83 0.03 0.10 -0.30 0.01 -0.09 0.27 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 -- 3204.1939 3211.0525 3732.0656 Red. masses -- 1.0937 1.0965 1.0660 Frc consts -- 6.6156 6.6610 8.7483 IR Inten -- 27.4545 12.7607 11.1811 Raman Activ -- 50.4639 251.2264 71.2360 Depolar (P) -- 0.2306 0.1109 0.2670 Depolar (U) -- 0.3748 0.1996 0.4215 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 -0.04 -0.04 0.01 -0.04 -0.04 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.01 0.02 0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.41 0.47 -0.06 0.44 0.50 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.16 0.47 -0.01 0.00 0.00 0.00 9 1 0.54 -0.11 -0.04 -0.44 0.09 0.04 0.00 0.00 0.00 10 1 0.34 0.40 -0.06 -0.19 -0.22 0.03 0.00 0.00 0.00 11 1 -0.06 0.15 -0.01 0.03 -0.08 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.09 -0.96 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 373.000851227.350141552.34978 X 0.99993 -0.01132 -0.00253 Y 0.01133 0.99994 0.00046 Z 0.00252 -0.00049 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23221 0.07057 0.05580 Rotational constants (GHZ): 4.83844 1.47044 1.16259 Zero-point vibrational energy 351253.2 (Joules/Mol) 83.95152 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.41 244.19 367.95 506.42 601.66 (Kelvin) 606.63 687.97 867.90 912.53 1026.26 1082.97 1169.78 1247.40 1325.04 1399.67 1429.72 1440.42 1464.51 1517.95 1540.13 1609.11 1715.40 1739.05 1748.28 1771.66 1917.81 1963.54 2010.28 2063.14 2160.51 2201.56 2224.64 2367.40 2396.35 4314.38 4423.91 4562.94 4579.12 4593.74 4610.11 4619.98 5369.60 Zero-point correction= 0.133785 (Hartree/Particle) Thermal correction to Energy= 0.140727 Thermal correction to Enthalpy= 0.141671 Thermal correction to Gibbs Free Energy= 0.102291 Sum of electronic and zero-point Energies= -346.636823 Sum of electronic and thermal Energies= -346.629881 Sum of electronic and thermal Enthalpies= -346.628936 Sum of electronic and thermal Free Energies= -346.668317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.308 26.412 82.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 28.054 Vibrational 86.530 20.451 14.879 Vibration 1 0.597 1.972 4.366 Vibration 2 0.625 1.880 2.439 Vibration 3 0.666 1.753 1.691 Vibration 4 0.729 1.571 1.157 Vibration 5 0.781 1.431 0.898 Vibration 6 0.784 1.423 0.886 Vibration 7 0.835 1.298 0.715 Vibration 8 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.889971D-47 -47.050624 -108.338065 Total V=0 0.306337D+15 14.486200 33.355708 Vib (Bot) 0.667972D-60 -60.175242 -138.558615 Vib (Bot) 1 0.328525D+01 0.516568 1.189442 Vib (Bot) 2 0.118753D+01 0.074645 0.171877 Vib (Bot) 3 0.761081D+00 -0.118569 -0.273015 Vib (Bot) 4 0.523504D+00 -0.281080 -0.647210 Vib (Bot) 5 0.420483D+00 -0.376251 -0.866351 Vib (Bot) 6 0.415933D+00 -0.380977 -0.877232 Vib (Bot) 7 0.350322D+00 -0.455532 -1.048902 Vib (Bot) 8 0.246718D+00 -0.607798 -1.399507 Vib (V=0) 0.229923D+02 1.361582 3.135159 Vib (V=0) 1 0.382308D+01 0.582413 1.341056 Vib (V=0) 2 0.178850D+01 0.252489 0.581377 Vib (V=0) 3 0.141063D+01 0.149413 0.344035 Vib (V=0) 4 0.122392D+01 0.087752 0.202057 Vib (V=0) 5 0.115330D+01 0.061944 0.142631 Vib (V=0) 6 0.115038D+01 0.060843 0.140096 Vib (V=0) 7 0.111051D+01 0.045523 0.104822 Vib (V=0) 8 0.105756D+01 0.024304 0.055962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603119 Rotational 0.301773D+06 5.479680 12.617430 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019962 0.000064378 0.000002667 2 6 0.000011073 -0.000033887 0.000007164 3 6 0.000011825 -0.000012131 -0.000004366 4 6 -0.000017062 0.000001550 0.000008709 5 6 0.000034838 0.000007504 0.000002061 6 6 -0.000029125 -0.000058488 -0.000015596 7 1 -0.000005864 0.000011349 -0.000003189 8 1 0.000003746 0.000003923 -0.000002216 9 1 0.000004436 -0.000005329 -0.000005142 10 1 0.000005986 0.000002892 0.000001739 11 1 0.000011879 0.000007478 0.000006940 12 6 -0.000038112 0.000051354 -0.000027648 13 1 0.000019737 -0.000021006 -0.000022612 14 1 0.000015713 -0.000006965 0.000014016 15 8 0.000013700 -0.000041119 0.000015258 16 1 -0.000022808 0.000028498 0.000022213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064378 RMS 0.000022143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) 0.000064( 17) 0.000003( 33) 2 C 0.000011( 2) -0.000034( 18) 0.000007( 34) 3 C 0.000012( 3) -0.000012( 19) -0.000004( 35) 4 C -0.000017( 4) 0.000002( 20) 0.000009( 36) 5 C 0.000035( 5) 0.000008( 21) 0.000002( 37) 6 C -0.000029( 6) -0.000058( 22) -0.000016( 38) 7 H -0.000006( 7) 0.000011( 23) -0.000003( 39) 8 H 0.000004( 8) 0.000004( 24) -0.000002( 40) 9 H 0.000004( 9) -0.000005( 25) -0.000005( 41) 10 H 0.000006( 10) 0.000003( 26) 0.000002( 42) 11 H 0.000012( 11) 0.000007( 27) 0.000007( 43) 12 C -0.000038( 12) 0.000051( 28) -0.000028( 44) 13 H 0.000020( 13) -0.000021( 29) -0.000023( 45) 14 H 0.000016( 14) -0.000007( 30) 0.000014( 46) 15 O 0.000014( 15) -0.000041( 31) 0.000015( 47) 16 H -0.000023( 16) 0.000028( 32) 0.000022( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000064378 RMS 0.000022143 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 --- 0.00047 0.00329 0.00702 0.01225 0.01534 Eigenvalues --- 0.02008 0.03073 0.03430 0.04088 0.05224 Eigenvalues --- 0.05315 0.05530 0.06064 0.07297 0.08010 Eigenvalues --- 0.08802 0.10122 0.10311 0.11943 0.13092 Eigenvalues --- 0.16747 0.18452 0.18790 0.20218 0.21613 Eigenvalues --- 0.23956 0.29019 0.34165 0.41356 0.52519 Eigenvalues --- 0.63700 0.68428 0.71143 0.79996 0.82800 Eigenvalues --- 0.91053 0.99233 0.99802 1.09065 1.11706 Eigenvalues --- 1.27868 1.28521 Angle between quadratic step and forces= 85.36 degrees. Linear search not attempted -- first point. TrRot= -0.000047 0.000014 -0.000204 0.641140 -0.000124 -0.641174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.71915 -0.00002 0.00000 0.00020 0.00011 -0.71904 Y1 -0.67112 0.00006 0.00000 -0.00020 -0.00017 -0.67129 Z1 0.19211 0.00000 0.00000 0.00123 0.00091 0.19302 X2 1.92763 0.00001 0.00000 0.00030 0.00021 1.92784 Y2 -0.63143 -0.00003 0.00000 -0.00013 -0.00020 -0.63163 Z2 0.20958 0.00001 0.00000 0.00259 0.00253 0.21212 X3 3.23219 0.00001 0.00000 0.00015 0.00014 3.23233 Y3 1.65922 -0.00001 0.00000 -0.00012 -0.00023 1.65899 Z3 0.23106 0.00000 0.00000 0.00169 0.00193 0.23299 X4 1.90731 -0.00002 0.00000 -0.00015 -0.00008 1.90723 Y4 3.94210 0.00000 0.00000 -0.00019 -0.00026 3.94185 Z4 0.24322 0.00001 0.00000 -0.00063 -0.00035 0.24287 X5 -0.73045 0.00003 0.00000 -0.00004 0.00003 -0.73043 Y5 3.91972 0.00001 0.00000 -0.00033 -0.00031 3.91941 Z5 0.22354 0.00000 0.00000 -0.00213 -0.00212 0.22142 X6 -2.03143 -0.00003 0.00000 -0.00002 -0.00003 -2.03146 Y6 1.62532 -0.00006 0.00000 -0.00050 -0.00043 1.62489 Z6 0.18784 -0.00002 0.00000 -0.00122 -0.00151 0.18634 X7 2.94790 -0.00001 0.00000 0.00037 0.00022 2.94812 Y7 -2.41265 0.00001 0.00000 -0.00007 -0.00017 -2.41282 Z7 0.19364 0.00000 0.00000 0.00399 0.00390 0.19754 X8 5.28645 0.00000 0.00000 0.00015 0.00014 5.28659 Y8 1.66295 0.00000 0.00000 0.00021 0.00003 1.66298 Z8 0.24168 0.00000 0.00000 0.00277 0.00321 0.24489 X9 2.92398 0.00000 0.00000 -0.00024 -0.00011 2.92386 Y9 5.72648 -0.00001 0.00000 -0.00013 -0.00024 5.72624 Z9 0.25993 -0.00001 0.00000 -0.00150 -0.00099 0.25894 X10 -1.77641 0.00001 0.00000 -0.00006 0.00007 -1.77634 Y10 5.68757 0.00000 0.00000 -0.00035 -0.00029 5.68728 Z10 0.21767 0.00000 0.00000 -0.00399 -0.00395 0.21371 X11 -4.08788 0.00001 0.00000 0.00004 0.00003 -4.08785 Y11 1.61792 0.00001 0.00000 -0.00060 -0.00046 1.61746 Z11 0.15136 0.00001 0.00000 -0.00212 -0.00261 0.14875 X12 -2.13108 -0.00004 0.00000 0.00106 0.00089 -2.13020 Y12 -3.16620 0.00005 0.00000 -0.00059 -0.00052 -3.16672 Z12 0.22134 -0.00003 0.00000 0.00184 0.00119 0.22253 X13 -2.29777 0.00002 0.00000 0.00716 0.00676 -2.29101 Y13 -3.87495 -0.00002 0.00000 -0.00380 -0.00386 -3.87882 Z13 2.16185 -0.00002 0.00000 0.00114 0.00042 2.16227 X14 -4.07008 0.00002 0.00000 -0.00098 -0.00107 -4.07115 Y14 -2.88092 -0.00001 0.00000 -0.00060 -0.00041 -2.88133 Z14 -0.48315 0.00001 0.00000 0.00772 0.00690 -0.47625 X15 -0.88003 0.00001 0.00000 -0.00157 -0.00169 -0.88172 Y15 -5.13208 -0.00004 0.00000 0.00177 0.00190 -5.13018 Z15 -1.12010 0.00002 0.00000 -0.00442 -0.00509 -1.12519 X16 -0.61599 -0.00002 0.00000 -0.00569 -0.00561 -0.62161 Y16 -4.53558 0.00003 0.00000 0.00538 0.00563 -4.52995 Z16 -2.83435 0.00002 0.00000 -0.00377 -0.00437 -2.83873 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006895 0.001800 NO RMS Displacement 0.002477 0.001200 NO Predicted change in Energy=-1.095899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H8O1|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzyl alcohol||0,1|C,-0.38056011 86,-0.3551394456,0.1016625422|C,1.0200561398,-0.3341359013,0.110906410 5|C,1.710400235,0.8780200666,0.1222709375|C,1.0093072766,2.0860710329, 0.1287061306|C,-0.3865387625,2.0742290205,0.1182929012|C,-1.0749856121 ,0.8600843138,0.0994027438|H,1.55996288,-1.2767209822,0.1024701329|H,2 .7974705809,0.879997868,0.1278904411|H,1.5473015421,3.0303244776,0.137 5467958|H,-0.9400358087,3.009730596,0.1151836621|H,-2.1632130033,0.856 1660236,0.080095354|C,-1.1277202255,-1.6754786783,0.1171300443|H,-1.21 5926159,-2.0505375677,1.144000295|H,-2.1537916547,-1.5245166832,-0.255 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 02:47:41 2010.