Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\endoorbitalsjir15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.0031 1.09907 0. C 3.00305 -0.31156 0.00016 C 3.29093 -0.97238 -1.18026 C 3.29094 1.75958 -1.1806 H 2.56256 1.639 0.83337 H 2.5625 -0.85127 0.83366 H 3.15255 -2.05074 -1.22807 H 3.15261 2.83794 -1.22867 C 4.27185 1.17201 -2.17352 H 4.07407 1.56496 -3.17899 H 5.27546 1.53296 -1.91336 C 4.27191 -0.38507 -2.17325 H 5.27552 -0.74584 -1.91282 H 4.07431 -0.77839 -3.17861 C -0.39844 0.39357 -1.25885 C 1.43513 1.08553 -2.35521 C 1.43511 -0.29837 -2.35524 H -1.30684 0.39364 -1.88757 H 1.743 1.73711 -3.16084 H 1.7431 -0.94994 -3.16084 H -0.66683 0.39352 -0.19847 O 0.39202 -0.75055 -1.5506 O 0.39209 1.53764 -1.55047 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003096 1.099071 0.000000 2 6 0 3.003052 -0.311564 0.000162 3 6 0 3.290930 -0.972376 -1.180261 4 6 0 3.290945 1.759580 -1.180603 5 1 0 2.562563 1.638998 0.833371 6 1 0 2.562496 -0.851272 0.833664 7 1 0 3.152555 -2.050743 -1.228068 8 1 0 3.152609 2.837941 -1.228670 9 6 0 4.271850 1.172011 -2.173519 10 1 0 4.074072 1.564964 -3.178986 11 1 0 5.275464 1.532959 -1.913358 12 6 0 4.271911 -0.385070 -2.173254 13 1 0 5.275516 -0.745844 -1.912815 14 1 0 4.074313 -0.778386 -3.178613 15 6 0 -0.398440 0.393569 -1.258850 16 6 0 1.435130 1.085525 -2.355211 17 6 0 1.435111 -0.298368 -2.355240 18 1 0 -1.306844 0.393636 -1.887571 19 1 0 1.742997 1.737110 -3.160843 20 1 0 1.743098 -0.949940 -3.160835 21 1 0 -0.666829 0.393515 -0.198473 22 8 0 0.392017 -0.750554 -1.550604 23 8 0 0.392089 1.537640 -1.550473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410635 0.000000 3 C 2.401407 1.383092 0.000000 4 C 1.383095 2.401401 2.731956 0.000000 5 H 1.086323 2.166324 3.377056 2.145034 0.000000 6 H 2.166325 1.086324 2.145035 3.377049 2.490270 7 H 3.384053 2.134395 1.088259 3.813131 4.267530 8 H 2.134398 3.384047 3.813134 1.088260 2.457159 9 C 2.517785 2.921598 2.558742 1.514363 3.490147 10 H 3.386739 3.843881 3.323599 2.155156 4.288257 11 H 3.002142 3.496810 3.279102 2.127581 3.862072 12 C 2.921575 2.517766 1.514360 2.558745 4.007308 13 H 3.496636 3.002028 2.127565 3.278995 4.537524 14 H 3.843947 3.386759 2.155164 3.323700 4.921905 15 C 3.694981 3.694925 3.934899 3.934930 3.833539 16 C 2.829438 3.155633 3.009893 2.297412 3.427024 17 C 3.155720 2.829582 2.297591 3.009824 3.897663 18 H 4.757746 4.757735 4.848278 4.848223 4.891499 19 H 3.462062 3.971997 3.695959 2.513563 4.078610 20 H 3.972017 3.462212 2.513754 3.695761 4.829887 21 H 3.742399 3.742275 4.300398 4.300545 3.611773 22 O 3.555730 3.068402 2.930880 3.852461 4.013049 23 O 3.068170 3.555440 3.852339 2.930772 3.225514 6 7 8 9 10 6 H 0.000000 7 H 2.457161 0.000000 8 H 4.267522 4.888684 0.000000 9 C 4.007333 3.540175 2.218279 0.000000 10 H 4.921831 4.210536 2.504655 1.097494 0.000000 11 H 4.537718 4.221289 2.584239 1.097820 1.745331 12 C 3.490129 2.218288 3.540180 1.557081 2.203014 13 H 3.861961 2.584299 4.221173 2.180248 2.895944 14 H 4.288271 2.504627 4.210658 2.203017 2.343350 15 C 3.833456 4.311053 4.311127 4.822261 5.006241 16 C 3.897571 3.749157 2.699961 2.843848 2.805794 17 C 3.427216 2.700176 3.749052 3.200332 3.333868 18 H 4.891493 5.127979 5.127914 5.639988 5.656326 19 H 4.829843 4.479989 2.632893 2.772948 2.337493 20 H 4.078869 2.633235 4.479735 3.445585 3.429069 21 H 3.611557 4.649963 4.650229 5.375631 5.721179 22 O 3.225811 3.068402 4.538921 4.374630 4.644435 23 O 4.012689 4.538789 3.068356 3.946444 4.026140 11 12 13 14 15 11 H 0.000000 12 C 2.180252 0.000000 13 H 2.278803 1.097820 0.000000 14 H 2.895850 1.097492 1.745334 0.000000 15 C 5.824069 4.822302 5.824063 5.006445 0.000000 16 C 3.891477 3.200482 4.277639 3.334283 2.245616 17 C 4.277538 2.843953 3.891617 2.806020 2.245608 18 H 6.680232 5.640080 6.680308 5.656613 1.104757 19 H 3.751829 3.445923 4.494588 3.429733 3.163611 20 H 4.494285 2.772957 3.751958 2.337586 3.163661 21 H 6.288880 5.375603 6.288766 5.721277 1.093815 22 O 5.403154 3.946498 4.896916 4.026225 1.420901 23 O 4.896842 4.374664 5.403096 4.644738 1.420872 16 17 18 19 20 16 C 0.000000 17 C 1.383893 0.000000 18 H 2.866325 2.866339 0.000000 19 H 1.080920 2.210647 3.567587 0.000000 20 H 2.210654 1.080919 3.567708 2.687050 0.000000 21 H 3.090085 3.090064 1.806287 4.048227 4.048235 22 O 2.259793 1.392823 2.075776 3.256760 2.111402 23 O 1.392819 2.259750 2.075754 2.111405 3.256769 21 22 23 21 H 0.000000 22 O 2.063567 0.000000 23 O 2.063549 2.288194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.813628 -0.705487 1.466469 2 6 0 -0.813584 0.705148 1.466631 3 6 0 -1.101462 1.365960 0.286208 4 6 0 -1.101477 -1.365996 0.285866 5 1 0 -0.373095 -1.245414 2.299840 6 1 0 -0.373028 1.244856 2.300133 7 1 0 -0.963087 2.444327 0.238401 8 1 0 -0.963141 -2.444357 0.237799 9 6 0 -2.082382 -0.778427 -0.707050 10 1 0 -1.884604 -1.171380 -1.712517 11 1 0 -3.085996 -1.139375 -0.446889 12 6 0 -2.082443 0.778654 -0.706785 13 1 0 -3.086048 1.139428 -0.446346 14 1 0 -1.884845 1.171970 -1.712144 15 6 0 2.587908 0.000015 0.207619 16 6 0 0.754338 -0.691941 -0.888742 17 6 0 0.754357 0.691952 -0.888771 18 1 0 3.496312 -0.000052 -0.421102 19 1 0 0.446471 -1.343526 -1.694374 20 1 0 0.446370 1.343524 -1.694366 21 1 0 2.856297 0.000069 1.267996 22 8 0 1.797451 1.144138 -0.084135 23 8 0 1.797379 -1.144056 -0.084004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546873 0.9994674 0.9277330 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537534223757 -1.333177145070 2.771225045867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537534223757 -1.333177145070 2.771225045867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537534223757 -1.333177145070 2.771225045867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537534223757 -1.333177145070 2.771225045867 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537451185088 1.332536678397 2.771531181500 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 -1.537451185088 1.332536678397 2.771531181500 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 -1.537451185088 1.332536678397 2.771531181500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537451185088 1.332536678397 2.771531181500 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081461815964 2.581290361420 0.540854990541 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 -2.081461815964 2.581290361420 0.540854990541 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 -2.081461815964 2.581290361420 0.540854990541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081461815964 2.581290361420 0.540854990541 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.081489950213 -2.581358285675 0.540208704203 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 -2.081489950213 -2.581358285675 0.540208704203 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 -2.081489950213 -2.581358285675 0.540208704203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.081489950213 -2.581358285675 0.540208704203 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.705047459431 -2.353491272692 4.346068002956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.705047459431 -2.353491272692 4.346068002956 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.704921040700 2.352437024254 4.346621692713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.704921040700 2.352437024254 4.346621692713 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.819971045866 4.619108672881 0.450512853306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.819971045866 4.619108672881 0.450512853306 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.820072712355 -4.619165237343 0.449375238174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.820072712355 -4.619165237343 0.449375238174 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935131808110 -1.471013867492 -1.336130608757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.935131808110 -1.471013867492 -1.336130608757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.935131808110 -1.471013867492 -1.336130608757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935131808110 -1.471013867492 -1.336130608757 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.561385522558 -2.213587405266 -3.236187874411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.561385522558 -2.213587405266 -3.236187874411 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.831687383278 -2.153106813454 -0.844497568299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.831687383278 -2.153106813454 -0.844497568299 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935247202030 1.471442789223 -1.335629831332 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 34 SP 3 bf 89 - 92 -3.935247202030 1.471442789223 -1.335629831332 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 35 SP 1 bf 93 - 96 -3.935247202030 1.471442789223 -1.335629831332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935247202030 1.471442789223 -1.335629831332 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.831785825574 2.153206767341 -0.843471447009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.831785825574 2.153206767341 -0.843471447009 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.561841128094 2.214702328213 -3.235483006564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.561841128094 2.214702328213 -3.235483006564 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.890437192739 0.000028684648 0.392343303483 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 C15 Shell 42 SP 3 bf 108 - 111 4.890437192739 0.000028684648 0.392343303483 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 C15 Shell 43 SP 1 bf 112 - 115 4.890437192739 0.000028684648 0.392343303483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.890437192739 0.000028684648 0.392343303483 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.425492100869 -1.307578793404 -1.679478729293 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 C16 Shell 46 SP 3 bf 123 - 126 1.425492100869 -1.307578793404 -1.679478729293 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 C16 Shell 47 SP 1 bf 127 - 130 1.425492100869 -1.307578793404 -1.679478729293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.425492100869 -1.307578793404 -1.679478729293 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.425527898457 1.307599973815 -1.679533531351 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 C17 Shell 50 SP 3 bf 138 - 141 1.425527898457 1.307599973815 -1.679533531351 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 C17 Shell 51 SP 1 bf 142 - 145 1.425527898457 1.307599973815 -1.679533531351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.425527898457 1.307599973815 -1.679533531351 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.607071970762 -0.000097856630 -0.795767200511 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.607071970762 -0.000097856630 -0.795767200511 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.843707835994 -2.538896019551 -3.201902573182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.843707835994 -2.538896019551 -3.201902573182 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.843516765491 2.538892585812 -3.201887455373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.843516765491 2.538892585812 -3.201887455373 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397618899814 0.000130750651 2.396165431094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397618899814 0.000130750651 2.396165431094 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396689854282 2.162107755747 -0.158991854690 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 O22 Shell 62 SP 3 bf 161 - 164 3.396689854282 2.162107755747 -0.158991854690 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 O22 Shell 63 SP 1 bf 165 - 168 3.396689854282 2.162107755747 -0.158991854690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396689854282 2.162107755747 -0.158991854690 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396553971265 -2.161952243170 -0.158744300567 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 O23 Shell 66 SP 3 bf 176 - 179 3.396553971265 -2.161952243170 -0.158744300567 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 O23 Shell 67 SP 1 bf 180 - 183 3.396553971265 -2.161952243170 -0.158744300567 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396553971265 -2.161952243170 -0.158744300567 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2802302444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.490580307 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16822 -19.16821 -10.28620 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18554 -10.18537 -10.18489 -10.18488 -10.16894 Alpha occ. eigenvalues -- -10.16845 -1.10198 -1.00635 -0.83078 -0.76112 Alpha occ. eigenvalues -- -0.73614 -0.73006 -0.64157 -0.60783 -0.60681 Alpha occ. eigenvalues -- -0.58545 -0.52875 -0.50049 -0.49485 -0.47107 Alpha occ. eigenvalues -- -0.45335 -0.45161 -0.44010 -0.40844 -0.39753 Alpha occ. eigenvalues -- -0.38859 -0.37944 -0.36268 -0.35115 -0.34591 Alpha occ. eigenvalues -- -0.32862 -0.32250 -0.31737 -0.27459 -0.19648 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00437 0.01559 0.08111 0.10934 0.11286 Alpha virt. eigenvalues -- 0.11979 0.13054 0.13406 0.14556 0.15485 Alpha virt. eigenvalues -- 0.16976 0.17161 0.17541 0.17991 0.19753 Alpha virt. eigenvalues -- 0.20325 0.21242 0.24290 0.24340 0.24820 Alpha virt. eigenvalues -- 0.30623 0.31721 0.32839 0.37573 0.43565 Alpha virt. eigenvalues -- 0.47095 0.48247 0.48722 0.50585 0.53050 Alpha virt. eigenvalues -- 0.53385 0.54661 0.57025 0.57390 0.58268 Alpha virt. eigenvalues -- 0.58297 0.60605 0.62629 0.64698 0.65215 Alpha virt. eigenvalues -- 0.68041 0.69214 0.72559 0.73854 0.74680 Alpha virt. eigenvalues -- 0.76345 0.80499 0.81288 0.82430 0.83607 Alpha virt. eigenvalues -- 0.84786 0.84936 0.85924 0.86700 0.88251 Alpha virt. eigenvalues -- 0.88833 0.89143 0.89738 0.90445 0.91977 Alpha virt. eigenvalues -- 0.95090 0.96299 0.97351 0.98615 1.01176 Alpha virt. eigenvalues -- 1.05313 1.07568 1.12073 1.12961 1.14140 Alpha virt. eigenvalues -- 1.14813 1.19977 1.20349 1.25207 1.28939 Alpha virt. eigenvalues -- 1.31509 1.32942 1.40057 1.41678 1.44208 Alpha virt. eigenvalues -- 1.46338 1.48680 1.53321 1.56369 1.58407 Alpha virt. eigenvalues -- 1.62972 1.64448 1.68040 1.73221 1.74869 Alpha virt. eigenvalues -- 1.76034 1.79184 1.85797 1.87143 1.89376 Alpha virt. eigenvalues -- 1.89944 1.94470 1.96207 1.96270 1.98866 Alpha virt. eigenvalues -- 2.01316 2.01643 2.02352 2.05841 2.07829 Alpha virt. eigenvalues -- 2.10017 2.11407 2.18096 2.18405 2.23813 Alpha virt. eigenvalues -- 2.26266 2.27829 2.28039 2.31654 2.31852 Alpha virt. eigenvalues -- 2.37262 2.41454 2.44878 2.46003 2.46530 Alpha virt. eigenvalues -- 2.48288 2.51188 2.55092 2.59037 2.63355 Alpha virt. eigenvalues -- 2.64904 2.67476 2.69197 2.70172 2.75461 Alpha virt. eigenvalues -- 2.76796 2.80355 2.88932 2.89624 2.94345 Alpha virt. eigenvalues -- 3.13270 3.13799 4.01205 4.12494 4.12843 Alpha virt. eigenvalues -- 4.22398 4.28826 4.36129 4.38085 4.44903 Alpha virt. eigenvalues -- 4.51004 4.60400 4.87160 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16822 -19.16821 -10.28620 -10.23737 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00093 -0.00023 0.00055 0.00021 -0.00043 7 3PX 0.00009 -0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00028 -0.00007 -0.00012 0.00018 -0.00111 9 3PZ -0.00030 0.00013 -0.00013 -0.00010 -0.00053 10 4XX -0.00007 0.00005 -0.00003 -0.00015 0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 12 4ZZ -0.00003 0.00002 0.00001 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 17 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 18 2PX 0.00006 0.00004 -0.00004 -0.00009 -0.00005 19 2PY 0.00001 0.00001 0.00001 0.00005 -0.00003 20 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 21 3S -0.00096 0.00005 0.00056 0.00021 0.00043 22 3PX -0.00010 -0.00001 0.00004 0.00015 0.00041 23 3PY 0.00029 -0.00001 0.00012 -0.00018 -0.00111 24 3PZ 0.00033 0.00004 -0.00013 -0.00010 0.00053 25 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00003 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00003 0.00001 0.00001 -0.00014 -0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00024 32 2S -0.00011 -0.00007 0.00008 -0.00040 -0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 -0.00004 34 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00094 0.00043 -0.00054 0.00143 0.00418 37 3PX -0.00006 -0.00014 -0.00018 0.00078 0.00117 38 3PY -0.00039 -0.00015 0.00037 -0.00028 -0.00133 39 3PZ -0.00019 -0.00026 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00024 47 2S 0.00009 -0.00010 0.00008 -0.00040 0.00093 48 2PX -0.00002 0.00004 0.00004 -0.00006 0.00004 49 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 51 3S -0.00078 0.00068 -0.00054 0.00143 -0.00418 52 3PX 0.00002 -0.00015 -0.00018 0.00078 -0.00117 53 3PY -0.00034 0.00026 -0.00037 0.00028 -0.00133 54 3PZ 0.00011 -0.00030 -0.00029 -0.00005 -0.00027 55 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 59 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 60 4YZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 H 1S -0.00004 0.00002 -0.00003 0.00005 0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 -0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S 0.00006 0.00003 -0.00012 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0.00000 -0.00004 87 2S 0.00010 -0.00003 0.00011 0.00032 -0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 89 2S 0.00012 0.00006 -0.00005 -0.00009 -0.00008 90 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 91 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 93 3S -0.00089 -0.00036 0.00003 0.00021 -0.00051 94 3PX -0.00045 -0.00014 0.00022 0.00031 0.00031 95 3PY 0.00014 -0.00009 -0.00017 0.00004 0.00019 96 3PZ -0.00014 -0.00010 0.00006 -0.00029 -0.00052 97 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 98 4YY 0.00002 0.00002 -0.00003 -0.00005 -0.00005 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 101 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 102 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00005 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S -0.00010 -0.00001 0.00011 0.00032 0.00036 105 14 H 1S 0.00006 0.00002 -0.00002 -0.00003 -0.00004 106 2S -0.00002 -0.00001 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0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00638 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00194 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02511 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00114 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07560 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50270 177 2PX 0.00000 0.61864 178 2PY 0.00000 0.00000 0.66755 179 2PZ 0.00000 0.00000 0.00000 0.74412 180 3S 0.45388 0.00000 0.00000 0.00000 0.76058 181 3PX 0.00000 0.18645 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21366 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24780 0.00000 184 4XX -0.00042 0.00000 0.00000 0.00000 -0.00046 185 4YY -0.00461 0.00000 0.00000 0.00000 -0.01247 186 4ZZ -0.00428 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23526 182 3PY 0.00000 0.27458 183 3PZ 0.00000 0.00000 0.33586 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00114 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70789 3 2PX 0.60687 4 2PY 0.74913 5 2PZ 0.72161 6 3S 0.49737 7 3PX 0.40321 8 3PY 0.19998 9 3PZ 0.21463 10 4XX -0.01980 11 4YY 0.00166 12 4ZZ 0.00317 13 4XY 0.00646 14 4XZ 0.00530 15 4YZ 0.01203 16 2 C 1S 1.99197 17 2S 0.70789 18 2PX 0.60687 19 2PY 0.74914 20 2PZ 0.72160 21 3S 0.49738 22 3PX 0.40321 23 3PY 0.19997 24 3PZ 0.21465 25 4XX -0.01980 26 4YY 0.00166 27 4ZZ 0.00317 28 4XY 0.00646 29 4XZ 0.00530 30 4YZ 0.01203 31 3 C 1S 1.99263 32 2S 0.70368 33 2PX 0.60226 34 2PY 0.72599 35 2PZ 0.69728 36 3S 0.58702 37 3PX 0.33958 38 3PY 0.24532 39 3PZ 0.24631 40 4XX -0.01604 41 4YY 0.01168 42 4ZZ -0.00555 43 4XY 0.00345 44 4XZ 0.00785 45 4YZ 0.00693 46 4 C 1S 1.99263 47 2S 0.70368 48 2PX 0.60225 49 2PY 0.72597 50 2PZ 0.69731 51 3S 0.58703 52 3PX 0.33959 53 3PY 0.24533 54 3PZ 0.24630 55 4XX -0.01604 56 4YY 0.01168 57 4ZZ -0.00555 58 4XY 0.00345 59 4XZ 0.00785 60 4YZ 0.00693 61 5 H 1S 0.53353 62 2S 0.34327 63 6 H 1S 0.53353 64 2S 0.34327 65 7 H 1S 0.53340 66 2S 0.34187 67 8 H 1S 0.53340 68 2S 0.34186 69 9 C 1S 1.99218 70 2S 0.68156 71 2PX 0.70923 72 2PY 0.68453 73 2PZ 0.71064 74 3S 0.58499 75 3PX 0.31143 76 3PY 0.27239 77 3PZ 0.30457 78 4XX 0.00441 79 4YY -0.00230 80 4ZZ 0.00465 81 4XY 0.00715 82 4XZ 0.00536 83 4YZ 0.00753 84 10 H 1S 0.53369 85 2S 0.33888 86 11 H 1S 0.52956 87 2S 0.32127 88 12 C 1S 1.99218 89 2S 0.68156 90 2PX 0.70923 91 2PY 0.68453 92 2PZ 0.71064 93 3S 0.58499 94 3PX 0.31143 95 3PY 0.27240 96 3PZ 0.30456 97 4XX 0.00441 98 4YY -0.00230 99 4ZZ 0.00465 100 4XY 0.00714 101 4XZ 0.00536 102 4YZ 0.00754 103 13 H 1S 0.52956 104 2S 0.32127 105 14 H 1S 0.53369 106 2S 0.33888 107 15 C 1S 1.99194 108 2S 0.71159 109 2PX 0.67634 110 2PY 0.53331 111 2PZ 0.77461 112 3S 0.44934 113 3PX 0.18896 114 3PY 0.10126 115 3PZ 0.28848 116 4XX 0.00767 117 4YY 0.00398 118 4ZZ 0.01047 119 4XY 0.02509 120 4XZ 0.01629 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70364 124 2PX 0.60626 125 2PY 0.75439 126 2PZ 0.64433 127 3S 0.48900 128 3PX 0.27288 129 3PY 0.17628 130 3PZ 0.24809 131 4XX -0.00662 132 4YY 0.00482 133 4ZZ -0.00145 134 4XY 0.01211 135 4XZ 0.01185 136 4YZ 0.01343 137 17 C 1S 1.99220 138 2S 0.70365 139 2PX 0.60626 140 2PY 0.75439 141 2PZ 0.64433 142 3S 0.48899 143 3PX 0.27287 144 3PY 0.17627 145 3PZ 0.24811 146 4XX -0.00662 147 4YY 0.00482 148 4ZZ -0.00145 149 4XY 0.01211 150 4XZ 0.01185 151 4YZ 0.01342 152 18 H 1S 0.54055 153 2S 0.33329 154 19 H 1S 0.52905 155 2S 0.31089 156 20 H 1S 0.52905 157 2S 0.31089 158 21 H 1S 0.54095 159 2S 0.30640 160 22 O 1S 1.99235 161 2S 0.89843 162 2PX 0.90430 163 2PY 0.96625 164 2PZ 1.04428 165 3S 1.01145 166 3PX 0.48607 167 3PY 0.56123 168 3PZ 0.60104 169 4XX 0.00302 170 4YY -0.00143 171 4ZZ -0.00760 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00582 175 23 O 1S 1.99235 176 2S 0.89843 177 2PX 0.90431 178 2PY 0.96627 179 2PZ 1.04426 180 3S 1.01144 181 3PX 0.48607 182 3PY 0.56124 183 3PZ 0.60102 184 4XX 0.00302 185 4YY -0.00143 186 4ZZ -0.00760 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863661 0.515112 -0.040408 0.566450 0.367089 -0.050159 2 C 0.515112 4.863656 0.566457 -0.040405 -0.050158 0.367088 3 C -0.040408 0.566457 4.997678 -0.023088 0.005884 -0.049215 4 C 0.566450 -0.040405 -0.023088 4.997701 -0.049214 0.005883 5 H 0.367089 -0.050158 0.005884 -0.049214 0.612232 -0.007092 6 H -0.050159 0.367088 -0.049215 0.005883 -0.007092 0.612236 7 H 0.007080 -0.038425 0.361816 0.000198 -0.000147 -0.007923 8 H -0.038424 0.007080 0.000198 0.361813 -0.007923 -0.000147 9 C -0.024788 -0.030177 -0.035144 0.371205 0.005632 -0.000117 10 H 0.003514 0.000900 0.001628 -0.037739 -0.000186 0.000016 11 H -0.005840 0.001846 0.002204 -0.034308 -0.000063 -0.000002 12 C -0.030174 -0.024790 0.371206 -0.035145 -0.000117 0.005632 13 H 0.001847 -0.005842 -0.034314 0.002203 -0.000002 -0.000063 14 H 0.000900 0.003514 -0.037732 0.001629 0.000016 -0.000186 15 C 0.002095 0.002095 0.001067 0.001068 0.000109 0.000109 16 C -0.014395 -0.027305 -0.005160 0.110002 0.000061 0.000248 17 C -0.027308 -0.014378 0.109982 -0.005166 0.000248 0.000061 18 H 0.000173 0.000173 -0.000105 -0.000105 0.000002 0.000002 19 H -0.000234 0.001171 0.001588 -0.025767 -0.000106 0.000012 20 H 0.001171 -0.000234 -0.025754 0.001589 0.000012 -0.000106 21 H -0.000031 -0.000031 0.000225 0.000225 0.000087 0.000088 22 O 0.002490 0.001655 -0.020562 -0.000062 -0.000014 0.000445 23 O 0.001657 0.002491 -0.000063 -0.020567 0.000446 -0.000014 7 8 9 10 11 12 1 C 0.007080 -0.038424 -0.024788 0.003514 -0.005840 -0.030174 2 C -0.038425 0.007080 -0.030177 0.000900 0.001846 -0.024790 3 C 0.361816 0.000198 -0.035144 0.001628 0.002204 0.371206 4 C 0.000198 0.361813 0.371205 -0.037739 -0.034308 -0.035145 5 H -0.000147 -0.007923 0.005632 -0.000186 -0.000063 -0.000117 6 H -0.007923 -0.000147 -0.000117 0.000016 -0.000002 0.005632 7 H 0.610160 -0.000004 0.005232 -0.000165 -0.000109 -0.053194 8 H -0.000004 0.610164 -0.053194 -0.001210 -0.000550 0.005232 9 C 0.005232 -0.053194 5.075044 0.356983 0.368744 0.329398 10 H -0.000165 -0.001210 0.356983 0.625136 -0.043514 -0.028758 11 H -0.000109 -0.000550 0.368744 -0.043514 0.601329 -0.035161 12 C -0.053194 0.005232 0.329398 -0.028758 -0.035161 5.075027 13 H -0.000549 -0.000109 -0.035164 0.004724 -0.010700 0.368745 14 H -0.001212 -0.000165 -0.028758 -0.011489 0.004723 0.356989 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000955 -0.009030 -0.016481 -0.005337 0.002128 -0.008778 17 C -0.009025 0.000955 -0.008779 0.000478 0.000390 -0.016472 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000046 0.000010 -0.002059 0.007982 -0.000280 0.000183 20 H 0.000011 -0.000046 0.000183 -0.000518 0.000015 -0.002055 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000697 -0.000014 0.000172 -0.000004 -0.000001 0.000374 23 O -0.000014 0.000697 0.000374 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C 0.001847 0.000900 0.002095 -0.014395 -0.027308 0.000173 2 C -0.005842 0.003514 0.002095 -0.027305 -0.014378 0.000173 3 C -0.034314 -0.037732 0.001067 -0.005160 0.109982 -0.000105 4 C 0.002203 0.001629 0.001068 0.110002 -0.005166 -0.000105 5 H -0.000002 0.000016 0.000109 0.000061 0.000248 0.000002 6 H -0.000063 -0.000186 0.000109 0.000248 0.000061 0.000002 7 H -0.000549 -0.001212 -0.000074 0.000955 -0.009025 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.009030 0.000955 0.000000 9 C -0.035164 -0.028758 0.000003 -0.016481 -0.008779 0.000003 10 H 0.004724 -0.011489 -0.000011 -0.005337 0.000478 0.000001 11 H -0.010700 0.004723 0.000000 0.002128 0.000390 0.000000 12 C 0.368745 0.356989 0.000003 -0.008778 -0.016472 0.000003 13 H 0.601334 -0.043513 0.000000 0.000390 0.002128 0.000000 14 H -0.043513 0.625122 -0.000011 0.000478 -0.005336 0.000001 15 C 0.000000 -0.000011 4.653319 -0.062410 -0.062406 0.344919 16 C 0.000390 0.000478 -0.062410 4.925795 0.510448 0.005012 17 C 0.002128 -0.005336 -0.062406 0.510448 4.925764 0.005014 18 H 0.000000 0.000001 0.344919 0.005012 0.005014 0.685738 19 H 0.000015 -0.000517 0.005481 0.363285 -0.045688 0.000717 20 H -0.000280 0.007978 0.005481 -0.045688 0.363286 0.000717 21 H 0.000000 -0.000001 0.369978 0.005053 0.005051 -0.067865 22 O -0.000024 0.000142 0.265639 -0.040770 0.232716 -0.050280 23 O -0.000001 -0.000004 0.265656 0.232706 -0.040771 -0.050281 19 20 21 22 23 1 C -0.000234 0.001171 -0.000031 0.002490 0.001657 2 C 0.001171 -0.000234 -0.000031 0.001655 0.002491 3 C 0.001588 -0.025754 0.000225 -0.020562 -0.000063 4 C -0.025767 0.001589 0.000225 -0.000062 -0.020567 5 H -0.000106 0.000012 0.000087 -0.000014 0.000446 6 H 0.000012 -0.000106 0.000088 0.000445 -0.000014 7 H -0.000046 0.000011 0.000003 0.000697 -0.000014 8 H 0.000010 -0.000046 0.000003 -0.000014 0.000697 9 C -0.002059 0.000183 -0.000003 0.000172 0.000374 10 H 0.007982 -0.000518 -0.000001 -0.000004 0.000142 11 H -0.000280 0.000015 0.000000 -0.000001 -0.000024 12 C 0.000183 -0.002055 -0.000003 0.000374 0.000172 13 H 0.000015 -0.000280 0.000000 -0.000024 -0.000001 14 H -0.000517 0.007978 -0.000001 0.000142 -0.000004 15 C 0.005481 0.005481 0.369978 0.265639 0.265656 16 C 0.363285 -0.045688 0.005053 -0.040770 0.232706 17 C -0.045688 0.363286 0.005051 0.232716 -0.040771 18 H 0.000717 0.000717 -0.067865 -0.050280 -0.050281 19 H 0.567399 -0.000262 -0.000315 0.002098 -0.034729 20 H -0.000262 0.567393 -0.000315 -0.034732 0.002099 21 H -0.000315 -0.000315 0.603293 -0.034044 -0.034046 22 O 0.002098 -0.034732 -0.034044 8.198734 -0.046057 23 O -0.034729 0.002099 -0.034046 -0.046057 8.198728 Mulliken charges: 1 1 C -0.101477 2 C -0.101494 3 C -0.148389 4 C -0.148399 5 H 0.123206 6 H 0.123204 7 H 0.124735 8 H 0.124737 9 C -0.278309 10 H 0.127428 11 H 0.149173 12 C -0.278319 13 H 0.149175 14 H 0.127434 15 C 0.207964 16 C 0.078791 17 C 0.078807 18 H 0.126163 19 H 0.160062 20 H 0.160057 21 H 0.152649 22 O -0.478600 23 O -0.478596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021728 2 C 0.021710 3 C -0.023654 4 C -0.023662 9 C -0.001708 12 C -0.001711 15 C 0.486776 16 C 0.238853 17 C 0.238865 22 O -0.478600 23 O -0.478596 Electronic spatial extent (au): = 1484.5871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1305 Y= -0.0001 Z= -1.0802 Tot= 1.0881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5343 YY= -66.3090 ZZ= -62.1451 XY= -0.0006 XZ= 2.8303 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4618 YY= -2.3128 ZZ= 1.8510 XY= -0.0006 XZ= 2.8303 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8263 YYY= -0.0006 ZZZ= -0.9103 XYY= -4.1247 XXY= -0.0004 XXZ= 0.4828 XZZ= 10.9711 YZZ= 0.0004 YYZ= -2.7663 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.2590 YYYY= -453.3000 ZZZZ= -374.4901 XXXY= -0.0013 XXXZ= 18.8555 YYYX= -0.0013 YYYZ= 0.0008 ZZZX= 10.3770 ZZZY= -0.0016 XXYY= -281.1007 XXZZ= -255.0698 YYZZ= -134.4258 XXYZ= 0.0029 YYXZ= 1.2030 ZZXY= -0.0007 N-N= 6.492802302444D+02 E-N=-2.463674654255D+03 KE= 4.958785562624D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168219 29.026214 2 O -19.168214 29.026418 3 O -10.286199 15.888330 4 O -10.237373 15.880890 5 O -10.236768 15.892193 6 O -10.185536 15.881451 7 O -10.185369 15.887342 8 O -10.184893 15.891532 9 O -10.184881 15.885417 10 O -10.168942 15.876506 11 O -10.168450 15.886117 12 O -1.101983 2.290710 13 O -1.006345 2.783985 14 O -0.830775 1.393511 15 O -0.761121 1.732251 16 O -0.736145 1.474025 17 O -0.730059 1.511412 18 O -0.641575 1.869387 19 O -0.607828 1.687881 20 O -0.606806 1.514160 21 O -0.585451 1.406428 22 O -0.528747 1.345259 23 O -0.500495 1.235097 24 O -0.494852 0.990035 25 O -0.471065 1.373860 26 O -0.453354 1.135137 27 O -0.451614 1.556720 28 O -0.440098 1.451540 29 O -0.408436 1.373972 30 O -0.397526 1.223126 31 O -0.388590 1.327346 32 O -0.379444 1.743022 33 O -0.362685 1.568189 34 O -0.351151 2.041785 35 O -0.345908 1.374301 36 O -0.328619 2.081562 37 O -0.322502 1.472733 38 O -0.317367 1.377074 39 O -0.274589 1.487276 40 O -0.196479 1.365789 41 O -0.190459 1.729294 42 V -0.004367 1.488178 43 V 0.015590 1.609498 44 V 0.081111 0.915674 45 V 0.109342 1.691726 46 V 0.112859 1.182852 47 V 0.119790 0.934003 48 V 0.130544 1.028394 49 V 0.134062 1.167530 50 V 0.145564 1.773405 51 V 0.154850 1.481584 52 V 0.169756 1.334993 53 V 0.171610 1.162628 54 V 0.175410 1.494816 55 V 0.179907 1.661117 56 V 0.197525 1.278360 57 V 0.203253 1.209158 58 V 0.212420 2.244395 59 V 0.242895 1.376689 60 V 0.243395 1.425612 61 V 0.248202 1.298990 62 V 0.306230 1.659148 63 V 0.317215 1.461813 64 V 0.328388 1.783728 65 V 0.375732 2.419606 66 V 0.435647 1.972625 67 V 0.470947 1.834705 68 V 0.482471 1.850344 69 V 0.487221 1.726922 70 V 0.505849 1.942246 71 V 0.530501 2.109616 72 V 0.533852 2.087475 73 V 0.546612 2.681343 74 V 0.570251 2.012288 75 V 0.573905 2.105045 76 V 0.582679 1.892154 77 V 0.582966 2.336872 78 V 0.606048 2.036999 79 V 0.626288 1.940427 80 V 0.646979 2.545918 81 V 0.652154 2.586359 82 V 0.680408 2.398189 83 V 0.692139 2.207232 84 V 0.725592 2.417149 85 V 0.738543 2.504212 86 V 0.746797 2.101740 87 V 0.763445 2.598039 88 V 0.804993 2.688889 89 V 0.812879 2.491597 90 V 0.824298 2.636561 91 V 0.836068 2.551346 92 V 0.847864 2.539999 93 V 0.849356 2.716301 94 V 0.859243 2.470221 95 V 0.867002 2.760149 96 V 0.882512 2.477843 97 V 0.888325 2.765469 98 V 0.891427 2.716772 99 V 0.897375 2.423333 100 V 0.904452 2.639403 101 V 0.919765 2.646100 102 V 0.950901 2.583012 103 V 0.962985 2.719619 104 V 0.973513 2.510031 105 V 0.986147 2.709769 106 V 1.011757 2.618752 107 V 1.053130 2.445373 108 V 1.075684 2.865205 109 V 1.120726 2.669463 110 V 1.129613 2.447974 111 V 1.141403 2.492189 112 V 1.148128 2.914401 113 V 1.199774 2.731627 114 V 1.203486 2.411433 115 V 1.252073 2.445973 116 V 1.289392 2.609231 117 V 1.315088 3.092453 118 V 1.329424 2.513100 119 V 1.400572 2.552158 120 V 1.416777 2.597099 121 V 1.442084 2.616031 122 V 1.463383 2.613752 123 V 1.486799 2.664045 124 V 1.533205 2.751906 125 V 1.563691 2.818284 126 V 1.584075 2.786028 127 V 1.629720 2.827387 128 V 1.644477 2.794964 129 V 1.680399 2.876054 130 V 1.732210 2.882467 131 V 1.748693 2.876003 132 V 1.760344 3.109985 133 V 1.791835 3.008142 134 V 1.857970 3.081115 135 V 1.871429 3.169146 136 V 1.893759 3.374030 137 V 1.899440 3.266767 138 V 1.944697 3.274946 139 V 1.962071 3.459088 140 V 1.962696 3.436553 141 V 1.988660 3.743369 142 V 2.013159 3.680043 143 V 2.016427 3.663706 144 V 2.023521 3.501656 145 V 2.058405 3.568661 146 V 2.078292 3.497986 147 V 2.100175 3.469701 148 V 2.114067 3.533049 149 V 2.180961 3.673551 150 V 2.184049 3.632146 151 V 2.238132 3.551716 152 V 2.262655 3.626724 153 V 2.278291 3.580299 154 V 2.280393 3.536273 155 V 2.316537 3.724967 156 V 2.318519 3.592230 157 V 2.372624 3.753767 158 V 2.414537 3.846092 159 V 2.448784 3.808066 160 V 2.460034 3.797492 161 V 2.465296 3.877733 162 V 2.482876 3.840000 163 V 2.511884 4.034634 164 V 2.550915 3.957410 165 V 2.590372 4.382720 166 V 2.633555 4.413330 167 V 2.649042 4.254436 168 V 2.674755 4.232952 169 V 2.691965 4.389704 170 V 2.701717 4.316259 171 V 2.754606 4.304063 172 V 2.767956 4.287768 173 V 2.803545 4.637165 174 V 2.889323 4.502633 175 V 2.896235 4.659880 176 V 2.943448 4.757011 177 V 3.132705 4.940886 178 V 3.137987 4.875047 179 V 4.012047 10.923632 180 V 4.124940 10.774501 181 V 4.128428 10.127923 182 V 4.223976 10.320637 183 V 4.288262 10.229677 184 V 4.361286 10.437242 185 V 4.380850 10.329601 186 V 4.449035 10.396037 187 V 4.510036 10.505615 188 V 4.603997 10.569390 189 V 4.871595 11.531541 Total kinetic energy from orbitals= 4.958785562624D+02 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d)|C9H12O2|JIR15|02-Nov -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,3.00309595,1.09907119,0.| C,0,3.00305195,-0.31156381,0.000162|C,0,3.29092995,-0.97237581,-1.1802 61|C,0,3.29094495,1.75958019,-1.180603|H,0,2.56256295,1.63899819,0.833 371|H,0,2.56249595,-0.85127181,0.833664|H,0,3.15255495,-2.05074281,-1. 228068|H,0,3.15260895,2.83794119,-1.22867|C,0,4.27184995,1.17201119,-2 .173519|H,0,4.07407195,1.56496419,-3.178986|H,0,5.27546395,1.53295919, -1.913358|C,0,4.27191095,-0.38506981,-2.173254|H,0,5.27551595,-0.74584 381,-1.912815|H,0,4.07431295,-0.77838581,-3.178613|C,0,-0.39844005,0.3 9356919,-1.25885|C,0,1.43512995,1.08552519,-2.355211|C,0,1.43511095,-0 .29836781,-2.35524|H,0,-1.30684405,0.39363619,-1.887571|H,0,1.74299695 ,1.73711019,-3.160843|H,0,1.74309795,-0.94993981,-3.160835|H,0,-0.6668 2905,0.39351519,-0.198473|O,0,0.39201695,-0.75055381,-1.550604|O,0,0.3 9208895,1.53764019,-1.550473||Version=EM64W-G09RevD.01|State=1-A|HF=-5 00.4905803|RMSD=4.116e-009|Dipole=0.0513354,0.00004,-0.4249868|Quadrup ole=0.3433527,-1.7195228,1.3761701,-0.0004285,-2.1042913,-0.0003287|PG =C01 [X(C9H12O2)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:01:28 2017.