Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 09-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_endo_TS_b3lyp_M O.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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 -0.40248 -0.20124 0. C -0.40238 1.20939 0.00008 C -0.69038 1.87013 -1.18037 C -1.67152 1.28284 -2.17322 C -1.67173 -0.27425 -2.17322 C -0.69067 -0.86182 -1.18047 H 0.03821 -0.74113 0.83331 H 0.03838 1.74913 0.83344 H -0.55201 2.9485 -1.22822 H -2.67505 1.64386 -1.91285 H -2.67533 -0.63498 -1.9127 H -0.5524 -1.9402 -1.22847 H -1.47431 -0.66741 -3.17867 H -1.47384 1.67594 -3.17865 C 2.99866 0.50409 -1.259 C 1.16511 -0.18771 -2.35545 C 1.16509 1.19618 -2.35527 H 3.90692 0.50414 -1.88793 H 0.85715 -0.83921 -3.16111 H 0.85731 1.84781 -3.16091 H 3.26728 0.50397 -0.19868 O 2.20807 1.64822 -1.55036 O 2.20808 -0.63993 -1.55067 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402477 -0.201238 0.000000 2 6 0 -0.402383 1.209392 0.000077 3 6 0 -0.690385 1.870131 -1.180369 4 6 0 -1.671519 1.282841 -2.173222 5 6 0 -1.671731 -0.274250 -2.173220 6 6 0 -0.690667 -0.861824 -1.180470 7 1 0 0.038211 -0.741133 0.833310 8 1 0 0.038378 1.749135 0.833443 9 1 0 -0.552009 2.948497 -1.228217 10 1 0 -2.675052 1.643858 -1.912852 11 1 0 -2.675334 -0.634975 -1.912702 12 1 0 -0.552403 -1.940196 -1.228467 13 1 0 -1.474312 -0.667413 -3.178673 14 1 0 -1.473841 1.675940 -3.178651 15 6 0 2.998655 0.504089 -1.259003 16 6 0 1.165106 -0.187708 -2.355447 17 6 0 1.165092 1.196185 -2.355271 18 1 0 3.906922 0.504138 -1.887931 19 1 0 0.857148 -0.839206 -3.161114 20 1 0 0.857310 1.847813 -3.160909 21 1 0 3.267283 0.503967 -0.198683 22 8 0 2.208074 1.648221 -1.550362 23 8 0 2.208083 -0.639933 -1.550672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410630 0.000000 3 C 2.401402 1.383103 0.000000 4 C 2.921618 2.517803 1.514361 0.000000 5 C 2.517781 2.921585 2.558742 1.557091 0.000000 6 C 1.383090 2.401403 2.731955 2.558753 1.514359 7 H 1.086323 2.166321 3.377048 4.007354 3.490144 8 H 2.166318 1.086320 2.145035 3.490159 4.007316 9 H 3.384037 2.134381 1.088260 2.218276 3.540184 10 H 3.496853 3.002180 2.127589 1.097818 2.180271 11 H 3.002072 3.496673 3.279008 2.180260 1.097821 12 H 2.134381 3.384041 3.813128 3.540191 2.218294 13 H 3.386755 3.843941 3.323686 2.203024 1.097491 14 H 3.843883 3.386739 2.155144 1.097493 2.203019 15 C 3.694628 3.694563 3.934625 4.822113 4.822252 16 C 2.829422 3.155535 3.009710 3.200338 2.844001 17 C 3.155529 2.829278 2.297258 2.843767 3.200451 18 H 4.757390 4.757317 4.847867 5.639749 5.639916 19 H 3.462124 3.971939 3.695770 3.445747 2.773146 20 H 3.972030 3.462115 2.513642 2.773030 3.445973 21 H 3.742182 3.742136 4.300378 5.375613 5.375712 22 O 3.555151 3.067722 2.930393 3.946226 4.374555 23 O 3.067908 3.555187 3.852098 4.374465 3.946422 6 7 8 9 10 6 C 0.000000 7 H 2.145027 0.000000 8 H 3.377049 2.490268 0.000000 9 H 3.813142 4.267508 2.457126 0.000000 10 H 3.279117 4.537773 3.862114 2.584206 0.000000 11 H 2.127564 3.862017 4.537568 4.221173 2.278833 12 H 1.088259 2.457133 4.267512 4.888693 4.221311 13 H 2.155159 4.288259 4.921891 4.210668 2.895868 14 H 3.323603 4.921826 4.288247 2.504669 1.745332 15 C 3.934842 3.833090 3.832977 4.310834 5.823877 16 C 2.297585 3.427002 3.897422 3.748988 4.277539 17 C 3.009884 3.897449 3.426826 2.699867 3.891382 18 H 4.848111 4.891092 4.890964 5.127590 6.679967 19 H 2.513801 4.078688 4.829739 4.479789 4.494463 20 H 3.696012 4.829840 4.078631 2.633056 3.751910 21 H 4.300542 3.611397 3.611309 4.650017 6.288805 22 O 3.852252 4.012382 3.224948 3.067988 4.896564 23 O 2.930706 3.225206 4.012390 4.538603 5.402951 11 12 13 14 15 11 H 0.000000 12 H 2.584302 0.000000 13 H 1.745333 2.504635 0.000000 14 H 2.895952 4.210547 2.343353 0.000000 15 C 5.823997 4.311087 5.006494 5.006147 0.000000 16 C 3.891664 2.700210 2.806126 3.333900 2.245590 17 C 4.277603 3.749182 3.334283 2.805724 2.245608 18 H 6.680141 5.127889 5.656521 5.656120 1.104762 19 H 3.752156 2.633275 2.337847 3.429253 3.163624 20 H 4.494645 4.480026 3.429743 2.337546 3.163574 21 H 6.288859 4.650203 5.721468 5.721188 1.093819 22 O 5.402957 4.538787 4.644731 4.025990 1.420896 23 O 4.896821 3.068352 4.026310 4.644367 1.420866 16 17 18 19 20 16 C 0.000000 17 C 1.383893 0.000000 18 H 2.866143 2.866176 0.000000 19 H 1.080920 2.210663 3.567449 0.000000 20 H 2.210623 1.080926 3.567362 2.687019 0.000000 21 H 3.090177 3.090185 1.806294 4.048316 4.048293 22 O 2.259774 1.392848 2.075804 3.256811 2.111460 23 O 1.392829 2.259765 2.075740 2.111459 3.256736 21 22 23 21 H 0.000000 22 O 2.063559 0.000000 23 O 2.063562 2.288154 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 0.813327 0.705414 1.466479 2 6 0 0.813233 -0.705216 1.466556 3 6 0 1.101235 -1.365955 0.286110 4 6 0 2.082369 -0.778665 -0.706743 5 6 0 2.082581 0.778426 -0.706741 6 6 0 1.101517 1.366000 0.286009 7 1 0 0.372639 1.245309 2.299789 8 1 0 0.372472 -1.244959 2.299922 9 1 0 0.962859 -2.444321 0.238262 10 1 0 3.085902 -1.139682 -0.446373 11 1 0 3.086184 1.139151 -0.446223 12 1 0 0.963253 2.444372 0.238012 13 1 0 1.885162 1.171589 -1.712194 14 1 0 1.884691 -1.171764 -1.712172 15 6 0 -2.587805 0.000087 0.207476 16 6 0 -0.754256 0.691884 -0.888968 17 6 0 -0.754242 -0.692009 -0.888792 18 1 0 -3.496072 0.000038 -0.421452 19 1 0 -0.446298 1.343382 -1.694635 20 1 0 -0.446460 -1.343637 -1.694430 21 1 0 -2.856433 0.000209 1.267796 22 8 0 -1.797224 -1.144045 -0.083883 23 8 0 -1.797233 1.144109 -0.084193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547385 0.9995631 0.9278085 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536965233741 1.333039526052 2.771243459174 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 1.536965233741 1.333039526052 2.771243459174 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 1.536965233741 1.333039526052 2.771243459174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536965233741 1.333039526052 2.771243459174 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.536787843204 -1.332664848797 2.771388968086 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 1.536787843204 -1.332664848797 2.771388968086 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 1.536787843204 -1.332664848797 2.771388968086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.536787843204 -1.332664848797 2.771388968086 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.081032863085 -2.581280554354 0.540669313426 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 2.081032863085 -2.581280554354 0.540669313426 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 2.081032863085 -2.581280554354 0.540669313426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.081032863085 -2.581280554354 0.540669313426 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935107321280 -1.471463124258 -1.335550946788 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 3.935107321280 -1.471463124258 -1.335550946788 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 3.935107321280 -1.471463124258 -1.335550946788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935107321280 -1.471463124258 -1.335550946788 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935507674196 1.471012429759 -1.335547167336 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 3.935507674196 1.471012429759 -1.335547167336 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 3.935507674196 1.471012429759 -1.335547167336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935507674196 1.471012429759 -1.335547167336 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.081565293846 2.581366203062 0.540478451086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.081565293846 2.581366203062 0.540478451086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.081565293846 2.581366203062 0.540478451086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.081565293846 2.581366203062 0.540478451086 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.704185510412 2.353293140427 4.345971142969 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 0.704185510412 2.353293140427 4.345971142969 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 0.704185510412 2.353293140427 4.345971142969 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 0.703870356400 -2.352631377091 4.346222476544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 0.703870356400 -2.352631377091 4.346222476544 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 0.703870356400 -2.352631377091 4.346222476544 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 1.819540306034 -4.619096989278 0.450249697419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 1.819540306034 -4.619096989278 0.450249697419 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 1.819540306034 -4.619096989278 0.450249697419 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.831509918967 -2.153686210190 -0.843522953569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.831509918967 -2.153686210190 -0.843522953569 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.831509918967 -2.153686210190 -0.843522953569 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 5.832042428015 2.152684062441 -0.843239494649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 5.832042428015 2.152684062441 -0.843239494649 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 5.832042428015 2.152684062441 -0.843239494649 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 1.820284013494 4.619193928546 0.449777265886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 1.820284013494 4.619193928546 0.449777265886 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 1.820284013494 4.619193928546 0.449777265886 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.562439762840 2.213982791234 -3.235577976824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.562439762840 2.213982791234 -3.235577976824 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.562439762840 2.213982791234 -3.235577976824 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.561550106700 -2.214312611523 -3.235536402849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.561550106700 -2.214312611523 -3.235536402849 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.561550106700 -2.214312611523 -3.235536402849 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -4.890242666191 0.000164074297 0.392072588692 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 50 SP 3 bf 132 - 135 -4.890242666191 0.000164074297 0.392072588692 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 51 SP 1 bf 136 - 139 -4.890242666191 0.000164074297 0.392072588692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -4.890242666191 0.000164074297 0.392072588692 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.425337324489 1.307471260637 -1.679906291353 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 54 SP 3 bf 147 - 150 -1.425337324489 1.307471260637 -1.679906291353 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 55 SP 1 bf 151 - 154 -1.425337324489 1.307471260637 -1.679906291353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.425337324489 1.307471260637 -1.679906291353 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -1.425310629223 -1.307707506578 -1.679573699554 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 58 SP 3 bf 162 - 165 -1.425310629223 -1.307707506578 -1.679573699554 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 59 SP 1 bf 166 - 169 -1.425310629223 -1.307707506578 -1.679573699554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -1.425310629223 -1.307707506578 -1.679573699554 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -6.606618551720 0.000071320792 -0.796429088611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -6.606618551720 0.000071320792 -0.796429088611 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -6.606618551720 0.000071320792 -0.796429088611 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.843381156619 2.538624109967 -3.202396275657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.843381156619 2.538624109967 -3.202396275657 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.843381156619 2.538624109967 -3.202396275657 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -0.843686828007 -2.539105913921 -3.202008881800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -0.843686828007 -2.539105913921 -3.202008881800 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -0.843686828007 -2.539105913921 -3.202008881800 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -5.397876017837 0.000394574473 2.395787001913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -5.397876017837 0.000394574473 2.395787001913 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -5.397876017837 0.000394574473 2.395787001913 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.396260892652 -2.161931928982 -0.158516127659 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 74 SP 3 bf 197 - 200 -3.396260892652 -2.161931928982 -0.158516127659 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 75 SP 1 bf 201 - 204 -3.396260892652 -2.161931928982 -0.158516127659 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.396260892652 -2.161931928982 -0.158516127659 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.396278295520 2.162052480883 -0.159101942760 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 78 SP 3 bf 212 - 215 -3.396278295520 2.162052480883 -0.159101942760 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 79 SP 1 bf 216 - 219 -3.396278295520 2.162052480883 -0.159101942760 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.396278295520 2.162052480883 -0.159101942760 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2929862381 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.508383895 A.U. after 15 cycles NFock= 15 Conv=0.36D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48359 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56818 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64312 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97252 1.00718 Alpha virt. eigenvalues -- 1.03545 1.05393 1.10862 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13932 1.17506 1.18894 1.24360 1.26860 Alpha virt. eigenvalues -- 1.29164 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52503 1.53453 Alpha virt. eigenvalues -- 1.58715 1.61229 1.63177 1.67229 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82865 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89308 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92919 1.94405 1.94934 1.96435 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00980 2.04420 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08379 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32021 2.33737 2.36659 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54299 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62669 2.65631 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74494 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86850 2.89116 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05994 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06090 4.19341 Alpha virt. eigenvalues -- 4.25308 4.38481 4.40767 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69347 4.78009 5.04299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00022 0.00033 3 2PX -0.00007 -0.00001 0.00004 0.00010 -0.00005 4 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00083 0.00045 0.00061 0.00020 -0.00044 7 3PX 0.00011 -0.00004 -0.00005 -0.00014 0.00042 8 3PY 0.00027 -0.00013 0.00014 -0.00020 0.00129 9 3PZ 0.00031 -0.00009 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 0.00000 -0.00003 -0.00016 0.00016 11 4YY 0.00006 0.00000 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ 0.00002 0.00000 -0.00002 0.00004 -0.00002 15 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00033 18 2PX 0.00002 -0.00007 0.00004 0.00010 0.00005 19 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 21 3S 0.00075 -0.00057 0.00061 0.00019 0.00044 22 3PX -0.00008 0.00008 -0.00005 -0.00014 -0.00042 23 3PY 0.00023 -0.00019 -0.00014 0.00020 0.00129 24 3PZ -0.00021 0.00024 -0.00014 -0.00013 0.00061 25 4XX -0.00004 0.00007 -0.00003 -0.00016 -0.00016 26 4YY -0.00002 0.00005 0.00000 -0.00014 -0.00015 27 4ZZ -0.00002 0.00004 0.00001 -0.00017 -0.00014 28 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 29 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00002 30 4YZ -0.00001 0.00001 -0.00001 0.00006 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 32 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00096 33 2PX 0.00000 -0.00005 -0.00004 0.00007 0.00005 34 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00043 0.00097 -0.00056 0.00138 0.00430 37 3PX 0.00005 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0.53739 122 2S 0.36439 123 3PX 0.00258 124 3PY 0.00281 125 3PZ 0.00646 126 14 H 1S 0.53739 127 2S 0.36440 128 3PX 0.00258 129 3PY 0.00281 130 3PZ 0.00646 131 15 C 1S 1.99198 132 2S 0.71895 133 2PX 0.67303 134 2PY 0.53289 135 2PZ 0.76890 136 3S 0.41937 137 3PX 0.17459 138 3PY 0.09461 139 3PZ 0.26941 140 4XX -0.00121 141 4YY 0.00390 142 4ZZ -0.00471 143 4XY 0.02522 144 4XZ 0.01518 145 4YZ 0.01255 146 16 C 1S 1.99226 147 2S 0.70640 148 2PX 0.60574 149 2PY 0.75262 150 2PZ 0.64094 151 3S 0.47663 152 3PX 0.26584 153 3PY 0.16789 154 3PZ 0.24145 155 4XX -0.00765 156 4YY 0.00028 157 4ZZ -0.00839 158 4XY 0.01200 159 4XZ 0.01159 160 4YZ 0.01242 161 17 C 1S 1.99226 162 2S 0.70639 163 2PX 0.60574 164 2PY 0.75264 165 2PZ 0.64093 166 3S 0.47666 167 3PX 0.26584 168 3PY 0.16791 169 3PZ 0.24144 170 4XX -0.00765 171 4YY 0.00028 172 4ZZ -0.00839 173 4XY 0.01199 174 4XZ 0.01159 175 4YZ 0.01242 176 18 H 1S 0.54475 177 2S 0.35758 178 3PX 0.00574 179 3PY 0.00116 180 3PZ 0.00379 181 19 H 1S 0.53366 182 2S 0.33538 183 3PX 0.00314 184 3PY 0.00425 185 3PZ 0.00605 186 20 H 1S 0.53366 187 2S 0.33538 188 3PX 0.00314 189 3PY 0.00425 190 3PZ 0.00604 191 21 H 1S 0.54564 192 2S 0.33169 193 3PX 0.00209 194 3PY 0.00107 195 3PZ 0.00775 196 22 O 1S 1.99235 197 2S 0.89707 198 2PX 0.90386 199 2PY 0.96601 200 2PZ 1.04384 201 3S 1.02150 202 3PX 0.49058 203 3PY 0.56386 204 3PZ 0.60441 205 4XX 0.00234 206 4YY -0.00214 207 4ZZ -0.00825 208 4XY 0.00883 209 4XZ 0.00471 210 4YZ 0.00587 211 23 O 1S 1.99235 212 2S 0.89707 213 2PX 0.90386 214 2PY 0.96603 215 2PZ 1.04383 216 3S 1.02147 217 3PX 0.49057 218 3PY 0.56386 219 3PZ 0.60440 220 4XX 0.00234 221 4YY -0.00214 222 4ZZ -0.00825 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818127 0.515938 -0.045028 -0.028528 -0.029268 0.559876 2 C 0.515938 4.818172 0.559855 -0.029265 -0.028525 -0.045037 3 C -0.045028 0.559855 4.967513 0.370075 -0.037163 -0.024129 4 C -0.028528 -0.029265 0.370075 4.967741 0.332942 -0.037162 5 C -0.029268 -0.028525 -0.037163 0.332942 4.967712 0.370084 6 C 0.559876 -0.045037 -0.024129 -0.037162 0.370084 4.967484 7 H 0.376925 -0.048276 0.005745 -0.000059 0.005447 -0.047154 8 H -0.048275 0.376926 -0.047152 0.005447 -0.000059 0.005745 9 H 0.007073 -0.037074 0.372388 -0.051643 0.005274 0.000183 10 H 0.001868 -0.005952 -0.035069 0.378312 -0.035255 0.002364 11 H -0.005955 0.001869 0.002363 -0.035259 0.378318 -0.035079 12 H -0.037075 0.007073 0.000183 0.005274 -0.051643 0.372389 13 H 0.003701 0.000902 0.001760 -0.029231 0.365189 -0.037312 14 H 0.000902 0.003701 -0.037321 0.365183 -0.029231 0.001759 15 C 0.002103 0.002104 0.001017 0.000009 0.000009 0.001016 16 C -0.014375 -0.027212 -0.006201 -0.008331 -0.016299 0.111981 17 C -0.027201 -0.014399 0.112012 -0.016319 -0.008328 -0.006191 18 H 0.000171 0.000171 -0.000104 0.000003 0.000003 -0.000104 19 H -0.000235 0.001155 0.001523 0.000206 -0.002764 -0.024665 20 H 0.001155 -0.000233 -0.024679 -0.002768 0.000206 0.001523 21 H -0.000030 -0.000030 0.000222 -0.000003 -0.000003 0.000222 22 O 0.002490 0.001434 -0.020564 0.000340 0.000182 -0.000027 23 O 0.001432 0.002492 -0.000027 0.000182 0.000340 -0.020549 7 8 9 10 11 12 1 C 0.376925 -0.048275 0.007073 0.001868 -0.005955 -0.037075 2 C -0.048276 0.376926 -0.037074 -0.005952 0.001869 0.007073 3 C 0.005745 -0.047152 0.372388 -0.035069 0.002363 0.000183 4 C -0.000059 0.005447 -0.051643 0.378312 -0.035259 0.005274 5 C 0.005447 -0.000059 0.005274 -0.035255 0.378318 -0.051643 6 C -0.047154 0.005745 0.000183 0.002364 -0.035079 0.372389 7 H 0.643527 -0.007616 -0.000153 -0.000001 -0.000057 -0.008519 8 H -0.007616 0.643522 -0.008519 -0.000057 -0.000001 -0.000153 9 H -0.000153 -0.008519 0.641149 -0.000864 -0.000116 -0.000004 10 H -0.000001 -0.000057 -0.000864 0.635981 -0.012372 -0.000116 11 H -0.000057 -0.000001 -0.000116 -0.012372 0.635981 -0.000862 12 H -0.008519 -0.000153 -0.000004 -0.000116 -0.000862 0.641150 13 H -0.000195 0.000016 -0.000169 0.004889 -0.043608 -0.001713 14 H 0.000016 -0.000195 -0.001710 -0.043608 0.004890 -0.000169 15 C 0.000110 0.000110 -0.000071 0.000000 0.000000 -0.000070 16 C -0.000075 0.000268 0.001024 0.000407 0.002052 -0.008892 17 C 0.000268 -0.000076 -0.008898 0.002053 0.000407 0.001023 18 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000106 0.000012 -0.000047 0.000013 -0.000262 -0.000275 20 H 0.000012 -0.000106 -0.000277 -0.000262 0.000013 -0.000047 21 H 0.000092 0.000092 0.000004 0.000000 0.000000 0.000004 22 O -0.000014 0.000501 0.000674 -0.000026 -0.000001 -0.000014 23 O 0.000500 -0.000014 -0.000014 -0.000001 -0.000026 0.000674 13 14 15 16 17 18 1 C 0.003701 0.000902 0.002103 -0.014375 -0.027201 0.000171 2 C 0.000902 0.003701 0.002104 -0.027212 -0.014399 0.000171 3 C 0.001760 -0.037321 0.001017 -0.006201 0.112012 -0.000104 4 C -0.029231 0.365183 0.000009 -0.008331 -0.016319 0.000003 5 C 0.365189 -0.029231 0.000009 -0.016299 -0.008328 0.000003 6 C -0.037312 0.001759 0.001016 0.111981 -0.006191 -0.000104 7 H -0.000195 0.000016 0.000110 -0.000075 0.000268 0.000002 8 H 0.000016 -0.000195 0.000110 0.000268 -0.000076 0.000002 9 H -0.000169 -0.001710 -0.000071 0.001024 -0.008898 0.000000 10 H 0.004889 -0.043608 0.000000 0.000407 0.002053 0.000000 11 H -0.043608 0.004890 0.000000 0.002052 0.000407 0.000000 12 H -0.001713 -0.000169 -0.000070 -0.008892 0.001023 0.000000 13 H 0.660561 -0.012934 -0.000011 -0.005763 0.000505 0.000001 14 H -0.012934 0.660579 -0.000011 0.000505 -0.005767 0.000001 15 C -0.000011 -0.000011 4.533659 -0.060599 -0.060599 0.354450 16 C -0.005763 0.000505 -0.060599 4.863857 0.509227 0.004741 17 C 0.000505 -0.005767 -0.060599 0.509227 4.863927 0.004740 18 H 0.000001 0.000001 0.354450 0.004741 0.004740 0.717097 19 H 0.007391 -0.000489 0.005299 0.375797 -0.044833 0.000718 20 H -0.000488 0.007397 0.005298 -0.044834 0.375791 0.000718 21 H -0.000001 -0.000001 0.379871 0.004915 0.004915 -0.069601 22 O -0.000005 0.000147 0.265484 -0.041708 0.229486 -0.049993 23 O 0.000146 -0.000005 0.265489 0.229511 -0.041713 -0.050001 19 20 21 22 23 1 C -0.000235 0.001155 -0.000030 0.002490 0.001432 2 C 0.001155 -0.000233 -0.000030 0.001434 0.002492 3 C 0.001523 -0.024679 0.000222 -0.020564 -0.000027 4 C 0.000206 -0.002768 -0.000003 0.000340 0.000182 5 C -0.002764 0.000206 -0.000003 0.000182 0.000340 6 C -0.024665 0.001523 0.000222 -0.000027 -0.020549 7 H -0.000106 0.000012 0.000092 -0.000014 0.000500 8 H 0.000012 -0.000106 0.000092 0.000501 -0.000014 9 H -0.000047 -0.000277 0.000004 0.000674 -0.000014 10 H 0.000013 -0.000262 0.000000 -0.000026 -0.000001 11 H -0.000262 0.000013 0.000000 -0.000001 -0.000026 12 H -0.000275 -0.000047 0.000004 -0.000014 0.000674 13 H 0.007391 -0.000488 -0.000001 -0.000005 0.000146 14 H -0.000489 0.007397 -0.000001 0.000147 -0.000005 15 C 0.005299 0.005298 0.379871 0.265484 0.265489 16 C 0.375797 -0.044834 0.004915 -0.041708 0.229511 17 C -0.044833 0.375791 0.004915 0.229486 -0.041713 18 H 0.000718 0.000718 -0.069601 -0.049993 -0.050001 19 H 0.596140 -0.000350 -0.000319 0.002105 -0.033542 20 H -0.000350 0.596160 -0.000319 -0.033542 0.002105 21 H -0.000319 -0.000319 0.635426 -0.033610 -0.033607 22 O 0.002105 -0.033542 -0.033610 8.217390 -0.045898 23 O -0.033542 0.002105 -0.033607 -0.045898 8.217334 Mulliken charges: 1 1 C -0.055791 2 C -0.055787 3 C -0.117219 4 C -0.187148 5 C -0.187167 6 C -0.117218 7 H 0.079582 8 H 0.079583 9 H 0.081789 10 H 0.107695 11 H 0.107702 12 H 0.081783 13 H 0.086367 14 H 0.086360 15 C 0.305334 16 C 0.130003 17 C 0.129970 18 H 0.086985 19 H 0.117529 20 H 0.117527 21 H 0.111761 22 O -0.494832 23 O -0.494807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023791 2 C 0.023796 3 C -0.035429 4 C 0.006907 5 C 0.006902 6 C -0.035435 15 C 0.504080 16 C 0.247532 17 C 0.247496 22 O -0.494832 23 O -0.494807 Electronic spatial extent (au): = 1484.4874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= 0.0001 Z= -1.0823 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4508 YY= -66.3478 ZZ= -62.1800 XY= -0.0003 XZ= -2.8320 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5421 YY= -2.3549 ZZ= 1.8129 XY= -0.0003 XZ= -2.8320 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8733 YYY= -0.0004 ZZZ= -0.9565 XYY= 4.1258 XXY= 0.0012 XXZ= 0.4502 XZZ= -10.9232 YZZ= 0.0015 YYZ= -2.7877 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8067 YYYY= -453.9200 ZZZZ= -375.2971 XXXY= -0.0071 XXXZ= -18.8757 YYYX= 0.0015 YYYZ= 0.0001 ZZZX= -10.4171 ZZZY= -0.0022 XXYY= -281.2452 XXZZ= -254.8851 YYZZ= -134.6222 XXYZ= 0.0022 YYXZ= -1.2664 ZZXY= 0.0008 N-N= 6.492929862381D+02 E-N=-2.463742604478D+03 KE= 4.958947082709D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168654 29.026254 2 O -19.168643 29.026397 3 O -10.286948 15.888969 4 O -10.237829 15.881347 5 O -10.237224 15.892869 6 O -10.185999 15.882229 7 O -10.185831 15.888489 8 O -10.185289 15.892352 9 O -10.185274 15.885672 10 O -10.169310 15.876961 11 O -10.168818 15.886702 12 O -1.102319 2.293203 13 O -1.006624 2.786097 14 O -0.831090 1.397117 15 O -0.761222 1.736977 16 O -0.736253 1.479455 17 O -0.730186 1.516975 18 O -0.641483 1.873023 19 O -0.607597 1.688574 20 O -0.606645 1.520594 21 O -0.585231 1.409154 22 O -0.528299 1.343730 23 O -0.500149 1.235646 24 O -0.494167 0.985934 25 O -0.470211 1.375203 26 O -0.452818 1.139002 27 O -0.450783 1.552639 28 O -0.439636 1.445080 29 O -0.408827 1.373806 30 O -0.396870 1.221323 31 O -0.388219 1.327092 32 O -0.379311 1.734885 33 O -0.362454 1.610173 34 O -0.351009 2.008384 35 O -0.345861 1.369715 36 O -0.328624 2.072710 37 O -0.322252 1.466380 38 O -0.316974 1.375524 39 O -0.274822 1.485677 40 O -0.196859 1.364873 41 O -0.190928 1.730166 42 V -0.005197 1.487596 43 V 0.014635 1.606560 44 V 0.080986 0.916308 45 V 0.108336 1.696315 46 V 0.112368 1.189450 47 V 0.119718 0.933911 48 V 0.130478 1.026745 49 V 0.133632 1.176872 50 V 0.144418 1.764280 51 V 0.154329 1.482153 52 V 0.169338 1.329693 53 V 0.171399 1.174306 54 V 0.174999 1.492013 55 V 0.179406 1.648376 56 V 0.197288 1.279461 57 V 0.203284 1.209693 58 V 0.211851 2.231898 59 V 0.242207 1.370175 60 V 0.242298 1.417862 61 V 0.247983 1.298532 62 V 0.304658 1.654465 63 V 0.315371 1.455481 64 V 0.326510 1.785834 65 V 0.374440 2.399312 66 V 0.432948 1.965959 67 V 0.468333 1.801597 68 V 0.479457 1.845984 69 V 0.483594 1.697213 70 V 0.501964 1.973021 71 V 0.528599 2.057000 72 V 0.531494 2.121325 73 V 0.545314 2.658188 74 V 0.568183 2.009683 75 V 0.571703 2.111122 76 V 0.574413 1.878251 77 V 0.579850 2.302298 78 V 0.604814 2.032108 79 V 0.617118 1.909336 80 V 0.643115 2.544372 81 V 0.649921 2.596779 82 V 0.678490 2.400279 83 V 0.685249 2.202256 84 V 0.719083 2.403462 85 V 0.731803 2.492659 86 V 0.737257 2.069730 87 V 0.756628 2.594940 88 V 0.793086 2.648133 89 V 0.800037 2.447620 90 V 0.812041 2.574542 91 V 0.825483 2.484899 92 V 0.832382 2.418384 93 V 0.834010 2.608130 94 V 0.842916 2.339017 95 V 0.846804 2.592479 96 V 0.866881 2.402207 97 V 0.868540 2.574903 98 V 0.878265 2.663517 99 V 0.883181 2.364610 100 V 0.885862 2.456062 101 V 0.903839 2.566387 102 V 0.934200 2.494636 103 V 0.937538 2.627621 104 V 0.962590 2.426098 105 V 0.972525 2.799476 106 V 1.007181 2.574936 107 V 1.035448 2.338701 108 V 1.053933 2.686111 109 V 1.108623 2.434046 110 V 1.109253 2.620256 111 V 1.127812 2.504011 112 V 1.139317 2.850046 113 V 1.175057 2.704286 114 V 1.188943 2.358125 115 V 1.243596 2.394459 116 V 1.268604 2.650031 117 V 1.291642 2.452726 118 V 1.299755 2.986827 119 V 1.351173 2.490906 120 V 1.355298 2.457194 121 V 1.392054 2.506873 122 V 1.418917 2.577490 123 V 1.439477 2.598840 124 V 1.467264 2.603711 125 V 1.525028 2.818023 126 V 1.534531 2.746153 127 V 1.587145 2.711159 128 V 1.612286 2.746543 129 V 1.631771 2.760325 130 V 1.672285 2.689937 131 V 1.691650 2.728200 132 V 1.692858 2.837532 133 V 1.726028 3.017903 134 V 1.750142 2.893543 135 V 1.828647 3.038909 136 V 1.842189 3.113466 137 V 1.848393 3.109173 138 V 1.874984 3.088010 139 V 1.878893 3.123800 140 V 1.893083 3.191111 141 V 1.894645 3.092084 142 V 1.928987 3.059660 143 V 1.929194 3.275166 144 V 1.944045 3.357089 145 V 1.949336 3.788450 146 V 1.964350 3.320488 147 V 1.979102 3.229033 148 V 2.006771 3.316015 149 V 2.009799 3.273751 150 V 2.044196 3.267872 151 V 2.044605 3.196553 152 V 2.055522 3.261412 153 V 2.083794 3.244460 154 V 2.101606 3.397208 155 V 2.140529 3.307193 156 V 2.170361 3.341030 157 V 2.178292 3.509411 158 V 2.244723 3.494263 159 V 2.249628 3.395930 160 V 2.263741 3.201282 161 V 2.276999 3.444356 162 V 2.299904 3.590004 163 V 2.320206 3.622381 164 V 2.337370 3.579442 165 V 2.366585 3.509954 166 V 2.375496 3.514834 167 V 2.383454 3.645325 168 V 2.419305 3.546161 169 V 2.429239 3.603348 170 V 2.452402 3.675895 171 V 2.454872 3.503460 172 V 2.477363 3.674603 173 V 2.484743 3.736561 174 V 2.499219 3.522361 175 V 2.530748 3.789675 176 V 2.542986 3.702098 177 V 2.554420 3.743709 178 V 2.555991 3.726669 179 V 2.584065 3.741608 180 V 2.591349 3.877980 181 V 2.595236 3.655177 182 V 2.613090 3.790474 183 V 2.626686 3.924494 184 V 2.656309 3.980209 185 V 2.706837 3.819834 186 V 2.731837 4.060905 187 V 2.740732 3.978011 188 V 2.744937 4.004102 189 V 2.768715 3.983287 190 V 2.774759 3.824967 191 V 2.778277 4.075508 192 V 2.788026 4.224827 193 V 2.850352 4.226670 194 V 2.868502 4.589966 195 V 2.891157 4.105103 196 V 2.926824 4.213304 197 V 2.962950 4.313949 198 V 2.982416 4.342980 199 V 3.059944 4.618623 200 V 3.087447 4.566718 201 V 3.138590 4.927178 202 V 3.232523 4.930055 203 V 3.242780 5.004734 204 V 3.254927 4.780682 205 V 3.272157 5.058959 206 V 3.283271 5.042676 207 V 3.332039 5.049429 208 V 3.357360 5.092873 209 V 3.408570 5.023725 210 V 3.416191 5.059389 211 V 3.468041 5.253446 212 V 3.543186 5.190229 213 V 3.646177 5.823311 214 V 3.760948 5.663604 215 V 4.060899 10.844997 216 V 4.193409 10.096374 217 V 4.253081 10.755242 218 V 4.384812 10.037694 219 V 4.407666 10.112821 220 V 4.486334 10.199694 221 V 4.505350 9.840083 222 V 4.582555 10.331127 223 V 4.693473 10.338333 224 V 4.780091 10.414960 225 V 5.042994 11.563968 Total kinetic energy from orbitals= 4.958947082709D+02 1|1| IMPERIAL COLLEGE-CHWS-263|SP|RB3LYP|6-31G(d,p)|C9H12O2|SH5214|09- Mar-2017|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0,-0.40247678,-0.20123 839,0.|C,0,-0.40238278,1.20939161,0.000077|C,0,-0.69038478,1.87013061, -1.180369|C,0,-1.67151878,1.28284061,-2.173222|C,0,-1.67173078,-0.2742 5039,-2.17322|C,0,-0.69066678,-0.86182439,-1.18047|H,0,0.03821122,-0.7 4113339,0.83331|H,0,0.03837822,1.74913461,0.833443|H,0,-0.55200878,2.9 4849661,-1.228217|H,0,-2.67505178,1.64385761,-1.912852|H,0,-2.67533378 ,-0.63497539,-1.912702|H,0,-0.55240278,-1.94019639,-1.228467|H,0,-1.47 431178,-0.66741339,-3.178673|H,0,-1.47384078,1.67593961,-3.178651|C,0, 2.99865522,0.50408861,-1.259003|C,0,1.16510622,-0.18770839,-2.355447|C ,0,1.16509222,1.19618461,-2.355271|H,0,3.90692222,0.50413761,-1.887931 |H,0,0.85714822,-0.83920639,-3.161114|H,0,0.85731022,1.84781261,-3.160 909|H,0,3.26728322,0.50396661,-0.198683|O,0,2.20807422,1.64822061,-1.5 50362|O,0,2.20808322,-0.63993339,-1.550672||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.5083839|RMSD=3.645e-009|Dipole=-0.0528848,-0.0000241, -0.4258261|Quadrupole=0.4030134,-1.7508378,1.3478245,-0.0001884,2.1055 377,-0.0004626|PG=C01 [X(C9H12O2)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:31:39 2017.