Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3944. 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 20-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\diene _631G_jmol.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 -0.26882 -0.26882 0. H 0.57254 0.27194 0.44693 H -0.10438 -0.23765 -1.09005 C -0.26882 -1.73133 0.47955 H -0.10438 -1.7625 1.5696 H 0.57254 -2.27209 0.03262 C -1.57725 0.42474 0.30409 H -1.57984 1.50521 0.42476 C -2.72353 -0.27403 0.34401 H -3.67314 0.22737 0.51279 C -2.72353 -1.72612 0.13554 H -3.67314 -2.22752 -0.03323 C -1.57725 -2.42488 0.17546 H -1.57984 -3.50536 0.05479 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268817 -0.268817 0.000000 2 1 0 0.572544 0.271945 0.446933 3 1 0 -0.104379 -0.237646 -1.090048 4 6 0 -0.268817 -1.731325 0.479550 5 1 0 -0.104379 -1.762496 1.569599 6 1 0 0.572544 -2.272086 0.032617 7 6 0 -1.577254 0.424737 0.304085 8 1 0 -1.579836 1.505214 0.424762 9 6 0 -2.723530 -0.274028 0.344009 10 1 0 -3.673141 0.227373 0.512785 11 6 0 -2.723530 -1.726115 0.135541 12 1 0 -3.673141 -2.227516 -0.033234 13 6 0 -1.577253 -2.424879 0.175464 14 1 0 -1.579835 -3.505356 0.054789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095473 0.000000 3 H 1.102822 1.755055 0.000000 4 C 1.539122 2.173026 2.172960 0.000000 5 H 2.172961 2.420238 3.065761 1.102823 0.000000 6 H 2.173025 2.577548 2.420237 1.095472 1.755056 7 C 1.511784 2.159950 2.133476 2.528122 2.924872 8 H 2.246415 2.480763 2.740289 3.492414 3.763715 9 C 2.478706 3.342571 2.986268 2.857919 3.252316 10 H 3.478301 4.246430 3.939718 3.927725 4.220485 11 C 2.857920 3.866951 3.252316 2.478706 2.986268 12 H 3.927726 4.950122 4.220486 3.478301 3.939718 13 C 2.528121 3.459506 2.924870 1.511784 2.133476 14 H 3.492414 4.365148 3.763715 2.246414 2.740288 6 7 8 9 10 6 H 0.000000 7 C 3.459506 0.000000 8 H 4.365147 1.087198 0.000000 9 C 3.866950 1.343062 2.116662 0.000000 10 H 4.950121 2.115479 2.454089 1.087037 0.000000 11 C 3.342571 2.443055 3.439938 1.466975 2.204584 12 H 4.246430 3.397201 4.304063 2.204584 2.514879 13 C 2.159949 2.852517 3.937993 2.443055 3.397201 14 H 2.480762 3.937993 5.024211 3.439937 4.304063 11 12 13 14 11 C 0.000000 12 H 1.087037 0.000000 13 C 1.343062 2.115480 0.000000 14 H 2.116662 2.454089 1.087198 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194930 0.731253 -0.239775 2 1 0 2.036291 1.272015 0.207158 3 1 0 1.359368 0.762424 -1.329823 4 6 0 1.194929 -0.731255 0.239775 5 1 0 1.359367 -0.762426 1.329824 6 1 0 2.036289 -1.272016 -0.207158 7 6 0 -0.113507 1.424808 0.064310 8 1 0 -0.116088 2.505285 0.184987 9 6 0 -1.259783 0.726044 0.104234 10 1 0 -2.209394 1.227446 0.273010 11 6 0 -1.259784 -0.726043 -0.104234 12 1 0 -2.209396 -1.227443 -0.273009 13 6 0 -0.113508 -1.424808 -0.064311 14 1 0 -0.116091 -2.505285 -0.184986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569325 5.0452305 2.6755545 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258089766151 1.381868428350 -0.453108954668 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 2.258089766151 1.381868428350 -0.453108954668 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 2.258089766151 1.381868428350 -0.453108954668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258089766151 1.381868428350 -0.453108954668 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.848032369489 2.403759368710 0.391472015081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 3.848032369489 2.403759368710 0.391472015081 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 3.848032369489 2.403759368710 0.391472015081 0.1100000000D+01 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 21 - 21 2.568832594326 1.440772858303 -2.513001146367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 22 - 22 2.568832594326 1.440772858303 -2.513001146367 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 10 P 1 bf 23 - 25 2.568832594326 1.440772858303 -2.513001146367 0.1100000000D+01 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 26 - 26 2.258087779817 -1.381871158804 0.453109212358 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 12 SP 3 bf 27 - 30 2.258087779817 -1.381871158804 0.453109212358 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 13 SP 1 bf 31 - 34 2.258087779817 -1.381871158804 0.453109212358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 35 - 40 2.258087779817 -1.381871158804 0.453109212358 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 2.568830523321 -1.440776035427 2.513003293783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 2.568830523321 -1.440776035427 2.513003293783 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 2.568830523321 -1.440776035427 2.513003293783 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 3.848028914262 -2.403762494860 -0.391471757391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 3.848028914262 -2.403762494860 -0.391471757391 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 3.848028914262 -2.403762494860 -0.391471757391 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 51 - 51 -0.214496884018 2.692497323797 0.121528416451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 52 - 55 -0.214496884018 2.692497323797 0.121528416451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 56 - 59 -0.214496884018 2.692497323797 0.121528416451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 60 - 65 -0.214496884018 2.692497323797 0.121528416451 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 66 - 66 -0.219374689422 4.734302950185 0.349574896989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 67 - 67 -0.219374689422 4.734302950185 0.349574896989 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 P 1 bf 68 - 70 -0.219374689422 4.734302950185 0.349574896989 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 71 - 71 -2.380645545759 1.372024399389 0.196973842580 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 29 SP 3 bf 72 - 75 -2.380645545759 1.372024399389 0.196973842580 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 30 SP 1 bf 76 - 79 -2.380645545759 1.372024399389 0.196973842580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 80 - 85 -2.380645545759 1.372024399389 0.196973842580 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -4.175149587546 2.319536261877 0.515914260384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -4.175149587546 2.319536261877 0.515914260384 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -4.175149587546 2.319536261877 0.515914260384 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -2.380647517940 -1.372022351734 -0.196973584890 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 C11 Shell 36 SP 3 bf 92 - 95 -2.380647517940 -1.372022351734 -0.196973584890 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 C11 Shell 37 SP 1 bf 96 - 99 -2.380647517940 -1.372022351734 -0.196973584890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -2.380647517940 -1.372022351734 -0.196973584890 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 -4.175152921703 -2.319531634755 -0.515912112968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 -4.175152921703 -2.319531634755 -0.515912112968 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 -4.175152921703 -2.319531634755 -0.515912112968 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 42 S 6 bf 111 - 111 -0.214498864555 -2.692496500092 -0.121530048487 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 C13 Shell 43 SP 3 bf 112 - 115 -0.214498864555 -2.692496500092 -0.121530048487 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 C13 Shell 44 SP 1 bf 116 - 119 -0.214498864555 -2.692496500092 -0.121530048487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 45 D 1 bf 120 - 125 -0.214498864555 -2.692496500092 -0.121530048487 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.219379604902 -4.734302119467 -0.349572749573 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 -0.219379604902 -4.734302119467 -0.349572749573 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.219379604902 -4.734302119467 -0.349572749573 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355355016 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=37452126. 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) = -233.430962498 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05025 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.70169 0.70194 -0.02251 -0.02465 0.00245 2 2S 0.03526 0.03567 -0.00133 -0.00121 0.00007 3 2PX -0.00003 0.00002 0.00016 0.00008 0.00006 4 2PY 0.00003 -0.00001 0.00005 -0.00014 -0.00001 5 2PZ -0.00006 -0.00002 0.00002 -0.00009 0.00002 6 3S -0.01100 -0.01860 0.00274 0.00301 -0.00068 7 3PX 0.00122 0.00141 -0.00171 -0.00111 0.00020 8 3PY -0.00109 0.00213 -0.00008 0.00051 -0.00005 9 3PZ 0.00016 -0.00113 -0.00019 0.00071 -0.00019 10 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 11 4YY -0.00656 -0.00603 0.00001 0.00004 0.00000 12 4ZZ -0.00621 -0.00599 0.00006 0.00016 -0.00005 13 4XY 0.00012 0.00008 0.00012 0.00009 -0.00004 14 4XZ 0.00004 0.00007 0.00005 0.00004 -0.00003 15 4YZ 0.00012 -0.00002 -0.00005 -0.00002 0.00001 16 2 H 1S -0.00014 0.00009 0.00004 -0.00009 0.00003 17 2S 0.00162 0.00198 0.00053 -0.00026 0.00014 18 3PX 0.00010 0.00010 -0.00006 -0.00001 -0.00002 19 3PY 0.00008 0.00007 -0.00002 0.00001 0.00000 20 3PZ 0.00010 0.00014 -0.00002 -0.00003 0.00001 21 3 H 1S -0.00011 0.00016 -0.00023 -0.00005 0.00000 22 2S 0.00205 0.00182 0.00016 0.00046 -0.00008 23 3PX -0.00004 -0.00002 -0.00002 -0.00006 0.00004 24 3PY -0.00006 -0.00001 0.00008 0.00000 -0.00001 25 3PZ -0.00014 -0.00020 0.00008 0.00006 0.00001 26 4 C 1S 0.70183 -0.70180 -0.02253 0.02464 0.00245 27 2S 0.03526 -0.03566 -0.00133 0.00120 0.00007 28 2PX -0.00003 -0.00002 0.00016 -0.00008 0.00006 29 2PY -0.00003 -0.00001 -0.00005 -0.00014 0.00001 30 2PZ 0.00006 -0.00002 -0.00002 -0.00009 -0.00002 31 3S -0.01100 0.01860 0.00274 -0.00301 -0.00068 32 3PX 0.00122 -0.00141 -0.00171 0.00111 0.00020 33 3PY 0.00109 0.00213 0.00008 0.00051 0.00005 34 3PZ -0.00016 -0.00113 0.00019 0.00071 0.00019 35 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 36 4YY -0.00656 0.00603 0.00001 -0.00004 0.00000 37 4ZZ -0.00622 0.00599 0.00006 -0.00016 -0.00005 38 4XY -0.00012 0.00008 -0.00012 0.00009 0.00004 39 4XZ -0.00004 0.00007 -0.00005 0.00004 0.00003 40 4YZ 0.00012 0.00002 -0.00005 0.00002 0.00001 41 5 H 1S -0.00011 -0.00016 -0.00023 0.00005 0.00000 42 2S 0.00205 -0.00182 0.00016 -0.00046 -0.00008 43 3PX -0.00004 0.00002 -0.00002 0.00006 0.00004 44 3PY 0.00006 -0.00001 -0.00008 0.00000 0.00001 45 3PZ 0.00014 -0.00020 -0.00008 0.00006 -0.00001 46 6 H 1S -0.00014 -0.00009 0.00004 0.00009 0.00003 47 2S 0.00162 -0.00198 0.00053 0.00026 0.00014 48 3PX 0.00010 -0.00010 -0.00006 0.00001 -0.00002 49 3PY -0.00008 0.00007 0.00002 0.00001 0.00000 50 3PZ -0.00010 0.00014 0.00002 -0.00003 -0.00001 51 7 C 1S 0.02241 0.02451 0.69279 0.69482 -0.11010 52 2S 0.00081 0.00111 0.03443 0.03452 -0.00593 53 2PX -0.00013 -0.00006 0.00007 0.00010 0.00021 54 2PY 0.00013 -0.00001 -0.00005 -0.00005 0.00017 55 2PZ 0.00001 0.00003 -0.00002 -0.00004 0.00002 56 3S 0.00324 0.00430 -0.01058 -0.01066 0.00522 57 3PX 0.00207 0.00183 0.00011 0.00001 -0.00117 58 3PY -0.00143 -0.00177 0.00211 0.00177 -0.00163 59 3PZ -0.00037 -0.00045 0.00041 0.00025 -0.00014 60 4XX -0.00050 -0.00046 -0.00637 -0.00646 0.00083 61 4YY -0.00031 -0.00032 -0.00632 -0.00634 0.00081 62 4ZZ -0.00041 -0.00030 -0.00663 -0.00664 0.00092 63 4XY 0.00008 0.00013 0.00012 0.00009 -0.00002 64 4XZ 0.00003 0.00007 -0.00001 -0.00004 0.00002 65 4YZ -0.00005 0.00005 0.00003 0.00004 -0.00001 66 8 H 1S -0.00006 -0.00006 -0.00039 -0.00036 0.00008 67 2S 0.00043 0.00021 0.00078 0.00095 0.00018 68 3PX -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 69 3PY -0.00002 0.00002 0.00019 0.00018 -0.00011 70 3PZ 0.00000 0.00001 0.00001 0.00002 0.00000 71 9 C 1S 0.00106 0.00179 0.10972 0.09833 0.69321 72 2S -0.00012 0.00019 0.00496 0.00455 0.03441 73 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 74 2PY 0.00000 -0.00005 -0.00004 -0.00020 0.00010 75 2PZ 0.00000 0.00005 0.00002 0.00000 0.00001 76 3S 0.00044 -0.00227 0.00272 0.00312 -0.00821 77 3PX 0.00018 -0.00094 0.00175 0.00205 -0.00142 78 3PY 0.00038 0.00157 0.00029 0.00026 -0.00070 79 3PZ 0.00001 0.00015 -0.00025 -0.00019 0.00017 80 4XX -0.00003 0.00004 -0.00124 -0.00114 -0.00641 81 4YY 0.00001 0.00001 -0.00126 -0.00112 -0.00677 82 4ZZ -0.00012 0.00004 -0.00120 -0.00104 -0.00675 83 4XY 0.00005 0.00000 -0.00006 0.00002 0.00001 84 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00006 85 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 86 10 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 87 2S 0.00014 -0.00034 0.00055 0.00044 0.00104 88 3PX 0.00002 -0.00001 0.00004 0.00005 -0.00012 89 3PY -0.00002 -0.00002 -0.00004 0.00000 0.00010 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00002 91 11 C 1S 0.00106 -0.00179 0.10977 -0.09827 0.69333 92 2S -0.00012 -0.00019 0.00496 -0.00455 0.03442 93 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 94 2PY 0.00000 -0.00005 0.00004 -0.00020 -0.00010 95 2PZ 0.00000 0.00005 -0.00002 0.00000 -0.00001 96 3S 0.00044 0.00227 0.00273 -0.00312 -0.00822 97 3PX 0.00018 0.00094 0.00175 -0.00205 -0.00142 98 3PY -0.00038 0.00157 -0.00029 0.00026 0.00070 99 3PZ -0.00001 0.00015 0.00025 -0.00019 -0.00017 100 4XX -0.00003 -0.00004 -0.00124 0.00114 -0.00641 101 4YY 0.00001 -0.00001 -0.00126 0.00112 -0.00677 102 4ZZ -0.00012 -0.00004 -0.00120 0.00104 -0.00675 103 4XY -0.00005 0.00000 0.00006 0.00002 -0.00001 104 4XZ 0.00001 -0.00003 -0.00001 -0.00001 0.00006 105 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 106 12 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 107 2S 0.00014 0.00034 0.00055 -0.00044 0.00104 108 3PX 0.00002 0.00001 0.00004 -0.00005 -0.00012 109 3PY 0.00002 -0.00002 0.00004 0.00000 -0.00010 110 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 111 13 C 1S 0.02242 -0.02451 0.69318 -0.69444 -0.11011 112 2S 0.00081 -0.00111 0.03445 -0.03450 -0.00593 113 2PX -0.00013 0.00006 0.00007 -0.00010 0.00021 114 2PY -0.00013 -0.00001 0.00005 -0.00005 -0.00017 115 2PZ -0.00001 0.00003 0.00002 -0.00004 -0.00002 116 3S 0.00324 -0.00430 -0.01059 0.01065 0.00523 117 3PX 0.00207 -0.00183 0.00011 -0.00001 -0.00117 118 3PY 0.00143 -0.00177 -0.00211 0.00176 0.00163 119 3PZ 0.00037 -0.00045 -0.00041 0.00025 0.00014 120 4XX -0.00050 0.00046 -0.00637 0.00646 0.00083 121 4YY -0.00031 0.00032 -0.00632 0.00633 0.00081 122 4ZZ -0.00041 0.00030 -0.00663 0.00664 0.00092 123 4XY -0.00008 0.00013 -0.00012 0.00009 0.00002 124 4XZ -0.00003 0.00007 0.00001 -0.00004 -0.00002 125 4YZ -0.00005 -0.00005 0.00003 -0.00004 -0.00001 126 14 H 1S -0.00006 0.00006 -0.00039 0.00036 0.00008 127 2S 0.00043 -0.00021 0.00078 -0.00095 0.00018 128 3PX -0.00007 0.00008 -0.00003 0.00002 -0.00001 129 3PY 0.00002 0.00002 -0.00019 0.00018 0.00011 130 3PZ 0.00000 0.00001 -0.00001 0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 1 1 C 1S 0.00176 -0.08922 -0.11136 0.06297 -0.10277 2 2S 0.00027 0.16708 0.21621 -0.12178 0.20814 3 2PX 0.00004 -0.03881 0.02257 0.04395 0.01618 4 2PY 0.00000 -0.02096 -0.04185 -0.06323 0.09650 5 2PZ 0.00001 0.01498 0.01206 -0.00115 -0.03849 6 3S -0.00322 0.12789 0.18191 -0.10334 0.20256 7 3PX 0.00099 -0.00976 0.00620 0.00764 0.00516 8 3PY 0.00045 -0.00472 -0.00649 -0.01018 0.02934 9 3PZ -0.00056 0.00085 0.00301 0.00084 -0.01324 10 4XX 0.00010 -0.00011 -0.00806 -0.00449 -0.00281 11 4YY 0.00005 0.00034 0.00204 0.00690 -0.01110 12 4ZZ 0.00003 -0.00666 -0.00514 0.00377 -0.00210 13 4XY 0.00001 -0.00176 -0.00001 0.00507 0.00078 14 4XZ 0.00001 -0.00195 0.00048 0.00192 0.00076 15 4YZ 0.00003 -0.00179 -0.00297 -0.00252 0.00435 16 2 H 1S 0.00007 0.04119 0.07400 -0.04086 0.09950 17 2S 0.00016 0.00801 0.02066 -0.01181 0.04435 18 3PX -0.00003 -0.00376 -0.00526 0.00352 -0.00623 19 3PY -0.00001 -0.00244 -0.00398 0.00122 -0.00250 20 3PZ 0.00004 -0.00175 -0.00273 0.00158 -0.00391 21 3 H 1S 0.00009 0.04475 0.06870 -0.03837 0.09759 22 2S -0.00012 0.00461 0.01844 -0.00821 0.04134 23 3PX 0.00000 -0.00102 -0.00059 0.00092 -0.00104 24 3PY -0.00003 -0.00035 -0.00062 -0.00086 0.00121 25 3PZ -0.00001 0.00497 0.00681 -0.00375 0.00753 26 4 C 1S -0.00176 -0.08922 -0.11137 -0.06296 0.10277 27 2S -0.00027 0.16708 0.21623 0.12175 -0.20814 28 2PX -0.00004 -0.03881 0.02257 -0.04396 -0.01618 29 2PY 0.00000 0.02096 0.04184 -0.06323 0.09650 30 2PZ 0.00001 -0.01498 -0.01206 -0.00115 -0.03849 31 3S 0.00322 0.12789 0.18193 0.10331 -0.20256 32 3PX -0.00099 -0.00976 0.00620 -0.00764 -0.00516 33 3PY 0.00045 0.00472 0.00649 -0.01018 0.02934 34 3PZ -0.00056 -0.00085 -0.00301 0.00084 -0.01324 35 4XX -0.00010 -0.00011 -0.00806 0.00449 0.00281 36 4YY -0.00005 0.00034 0.00204 -0.00690 0.01110 37 4ZZ -0.00003 -0.00666 -0.00514 -0.00377 0.00210 38 4XY 0.00001 0.00176 0.00001 0.00507 0.00078 39 4XZ 0.00001 0.00195 -0.00048 0.00192 0.00076 40 4YZ -0.00003 -0.00179 -0.00297 0.00253 -0.00435 41 5 H 1S -0.00009 0.04475 0.06870 0.03836 -0.09759 42 2S 0.00012 0.00461 0.01845 0.00821 -0.04134 43 3PX 0.00000 -0.00102 -0.00059 -0.00092 0.00104 44 3PY -0.00003 0.00035 0.00062 -0.00086 0.00121 45 3PZ -0.00001 -0.00497 -0.00681 -0.00374 0.00753 46 6 H 1S -0.00007 0.04119 0.07401 0.04085 -0.09950 47 2S -0.00016 0.00801 0.02066 0.01180 -0.04435 48 3PX 0.00003 -0.00376 -0.00526 -0.00352 0.00623 49 3PY -0.00001 0.00244 0.00398 0.00122 -0.00250 50 3PZ 0.00004 0.00175 0.00273 0.00158 -0.00391 51 7 C 1S -0.09867 -0.09281 0.01538 0.12710 0.01454 52 2S -0.00532 0.17719 -0.03005 -0.24722 -0.02822 53 2PX 0.00015 -0.01115 0.11006 0.02207 0.17000 54 2PY 0.00011 -0.05657 0.01119 0.02343 0.00629 55 2PZ -0.00001 -0.00651 -0.01053 0.00618 -0.03179 56 3S 0.00802 0.11079 -0.02410 -0.19613 -0.03826 57 3PX -0.00095 0.00018 0.01649 -0.00048 0.04123 58 3PY -0.00309 -0.00575 0.00248 0.00515 0.00665 59 3PZ -0.00021 -0.00097 -0.00186 0.00171 -0.00828 60 4XX 0.00062 0.00303 0.00181 -0.00256 0.00203 61 4YY 0.00065 -0.00074 0.00009 0.00443 0.00016 62 4ZZ 0.00084 -0.00969 0.00199 0.01215 0.00214 63 4XY -0.00006 0.00091 -0.00995 -0.00141 -0.00858 64 4XZ 0.00003 -0.00184 -0.00154 0.00237 -0.00240 65 4YZ -0.00002 0.00120 0.00085 -0.00140 0.00195 66 8 H 1S 0.00010 0.03793 -0.00670 -0.07772 -0.01002 67 2S 0.00030 0.00704 -0.00202 -0.02405 -0.00506 68 3PX 0.00001 -0.00010 0.00137 0.00033 0.00270 69 3PY -0.00008 -0.00454 0.00084 0.00779 0.00112 70 3PZ -0.00001 -0.00049 -0.00002 0.00092 -0.00037 71 9 C 1S 0.69529 -0.09469 0.10622 0.07334 0.07828 72 2S 0.03501 0.18108 -0.20723 -0.14551 -0.15908 73 2PX 0.00011 0.05532 -0.00143 -0.06514 -0.01227 74 2PY -0.00026 -0.02096 0.03864 -0.08490 -0.09515 75 2PZ -0.00003 -0.00830 0.00678 -0.00048 -0.01583 76 3S -0.01726 0.11477 -0.15149 -0.09213 -0.11965 77 3PX -0.00390 0.00573 0.00371 0.00864 0.02003 78 3PY 0.00315 -0.00491 0.00811 -0.01852 -0.02451 79 3PZ 0.00073 -0.00075 0.00139 -0.00189 -0.00664 80 4XX -0.00609 0.00052 0.00495 -0.00452 -0.00009 81 4YY -0.00602 0.00234 -0.00430 0.00796 0.00779 82 4ZZ -0.00650 -0.01017 0.01059 0.00674 0.00655 83 4XY 0.00006 0.00188 -0.00112 -0.00667 -0.00174 84 4XZ -0.00002 -0.00093 0.00061 0.00086 0.00005 85 4YZ 0.00009 0.00156 -0.00234 0.00062 0.00048 86 10 H 1S -0.00040 0.03834 -0.06484 -0.04283 -0.07798 87 2S 0.00026 0.00698 -0.01991 -0.00617 -0.02951 88 3PX -0.00021 0.00402 -0.00562 -0.00459 -0.00635 89 3PY 0.00009 -0.00197 0.00331 0.00094 0.00159 90 3PZ 0.00004 -0.00069 0.00105 0.00066 0.00083 91 11 C 1S -0.69517 -0.09469 0.10620 -0.07335 -0.07828 92 2S -0.03501 0.18108 -0.20721 0.14555 0.15908 93 2PX -0.00011 0.05532 -0.00142 0.06514 0.01226 94 2PY -0.00026 0.02096 -0.03865 -0.08490 -0.09515 95 2PZ -0.00003 0.00830 -0.00678 -0.00048 -0.01583 96 3S 0.01726 0.11477 -0.15147 0.09216 0.11965 97 3PX 0.00390 0.00573 0.00370 -0.00864 -0.02003 98 3PY 0.00315 0.00491 -0.00811 -0.01852 -0.02451 99 3PZ 0.00073 0.00075 -0.00139 -0.00189 -0.00664 100 4XX 0.00608 0.00052 0.00496 0.00452 0.00009 101 4YY 0.00602 0.00234 -0.00430 -0.00796 -0.00779 102 4ZZ 0.00650 -0.01017 0.01059 -0.00674 -0.00655 103 4XY 0.00006 -0.00188 0.00112 -0.00667 -0.00174 104 4XZ -0.00002 0.00093 -0.00061 0.00086 0.00005 105 4YZ -0.00009 0.00156 -0.00234 -0.00062 -0.00048 106 12 H 1S 0.00040 0.03834 -0.06483 0.04284 0.07798 107 2S -0.00026 0.00698 -0.01991 0.00617 0.02951 108 3PX 0.00021 0.00402 -0.00562 0.00460 0.00635 109 3PY 0.00009 0.00197 -0.00331 0.00094 0.00159 110 3PZ 0.00004 0.00069 -0.00105 0.00066 0.00083 111 13 C 1S 0.09865 -0.09281 0.01536 -0.12711 -0.01454 112 2S 0.00532 0.17719 -0.03001 0.24723 0.02821 113 2PX -0.00015 -0.01115 0.11005 -0.02209 -0.17000 114 2PY 0.00011 0.05657 -0.01119 0.02344 0.00629 115 2PZ -0.00001 0.00651 0.01054 0.00618 -0.03179 116 3S -0.00802 0.11079 -0.02407 0.19614 0.03826 117 3PX 0.00095 0.00018 0.01649 0.00047 -0.04123 118 3PY -0.00309 0.00575 -0.00248 0.00515 0.00666 119 3PZ -0.00021 0.00097 0.00186 0.00171 -0.00828 120 4XX -0.00062 0.00303 0.00181 0.00256 -0.00203 121 4YY -0.00065 -0.00074 0.00009 -0.00443 -0.00016 122 4ZZ -0.00084 -0.00969 0.00199 -0.01215 -0.00214 123 4XY -0.00006 -0.00091 0.00995 -0.00141 -0.00858 124 4XZ 0.00003 0.00184 0.00154 0.00237 -0.00240 125 4YZ 0.00002 0.00120 0.00085 0.00140 -0.00195 126 14 H 1S -0.00010 0.03793 -0.00669 0.07772 0.01002 127 2S -0.00030 0.00704 -0.00201 0.02405 0.00506 128 3PX -0.00001 -0.00010 0.00137 -0.00033 -0.00270 129 3PY -0.00008 0.00454 -0.00084 0.00779 0.00112 130 3PZ -0.00001 0.00049 0.00002 0.00092 -0.00037 11 12 13 14 15 O O O O O Eigenvalues -- 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3S 0.58880 7 3PX 0.28110 8 3PY 0.24064 9 3PZ 0.31498 10 4XX -0.00510 11 4YY -0.00507 12 4ZZ -0.00616 13 4XY 0.00991 14 4XZ 0.00525 15 4YZ 0.00483 16 2 H 1S 0.53490 17 2S 0.35510 18 3PX 0.00528 19 3PY 0.00344 20 3PZ 0.00321 21 3 H 1S 0.52943 22 2S 0.34747 23 3PX 0.00246 24 3PY 0.00223 25 3PZ 0.00720 26 4 C 1S 1.99215 27 2S 0.68507 28 2PX 0.70434 29 2PY 0.69319 30 2PZ 0.70806 31 3S 0.58880 32 3PX 0.28110 33 3PY 0.24064 34 3PZ 0.31498 35 4XX -0.00510 36 4YY -0.00507 37 4ZZ -0.00616 38 4XY 0.00991 39 4XZ 0.00525 40 4YZ 0.00483 41 5 H 1S 0.52943 42 2S 0.34747 43 3PX 0.00246 44 3PY 0.00223 45 3PZ 0.00720 46 6 H 1S 0.53490 47 2S 0.35510 48 3PX 0.00528 49 3PY 0.00344 50 3PZ 0.00321 51 7 C 1S 1.99190 52 2S 0.70959 53 2PX 0.74295 54 2PY 0.73436 55 2PZ 0.56587 56 3S 0.52999 57 3PX 0.17820 58 3PY 0.22352 59 3PZ 0.41420 60 4XX 0.00033 61 4YY 0.00057 62 4ZZ -0.02370 63 4XY 0.00980 64 4XZ 0.00650 65 4YZ 0.00204 66 8 H 1S 0.53706 67 2S 0.36766 68 3PX 0.00203 69 3PY 0.00800 70 3PZ 0.00291 71 9 C 1S 1.99188 72 2S 0.71040 73 2PX 0.75694 74 2PY 0.73200 75 2PZ 0.57719 76 3S 0.49952 77 3PX 0.18724 78 3PY 0.19216 79 3PZ 0.42848 80 4XX -0.00010 81 4YY -0.00053 82 4ZZ -0.02380 83 4XY 0.01146 84 4XZ 0.00393 85 4YZ 0.00526 86 10 H 1S 0.53831 87 2S 0.37027 88 3PX 0.00665 89 3PY 0.00331 90 3PZ 0.00293 91 11 C 1S 1.99188 92 2S 0.71040 93 2PX 0.75694 94 2PY 0.73200 95 2PZ 0.57719 96 3S 0.49952 97 3PX 0.18724 98 3PY 0.19216 99 3PZ 0.42848 100 4XX -0.00010 101 4YY -0.00053 102 4ZZ -0.02380 103 4XY 0.01146 104 4XZ 0.00393 105 4YZ 0.00526 106 12 H 1S 0.53831 107 2S 0.37027 108 3PX 0.00665 109 3PY 0.00331 110 3PZ 0.00293 111 13 C 1S 1.99190 112 2S 0.70959 113 2PX 0.74295 114 2PY 0.73436 115 2PZ 0.56587 116 3S 0.52999 117 3PX 0.17820 118 3PY 0.22352 119 3PZ 0.41420 120 4XX 0.00033 121 4YY 0.00057 122 4ZZ -0.02370 123 4XY 0.00980 124 4XZ 0.00650 125 4YZ 0.00204 126 14 H 1S 0.53706 127 2S 0.36766 128 3PX 0.00203 129 3PY 0.00800 130 3PZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928629 0.372794 0.369887 0.373234 -0.036834 -0.032695 2 H 0.372794 0.634365 -0.037951 -0.032695 -0.007828 -0.000027 3 H 0.369887 -0.037951 0.636619 -0.036834 0.006899 -0.007828 4 C 0.373234 -0.032695 -0.036834 4.928629 0.369887 0.372794 5 H -0.036834 -0.007828 0.006899 0.369887 0.636619 -0.037951 6 H -0.032695 -0.000027 -0.007828 0.372794 -0.037951 0.634365 7 C 0.372388 -0.029550 -0.042283 -0.028936 0.001486 0.003848 8 H -0.050081 -0.004967 0.002491 0.003736 0.000056 -0.000151 9 C -0.040215 0.003420 -0.007259 -0.026221 0.003681 0.000812 10 H 0.006356 -0.000155 -0.000177 -0.000062 0.000007 0.000009 11 C -0.026221 0.000812 0.003681 -0.040215 -0.007259 0.003420 12 H -0.000062 0.000009 0.000007 0.006356 -0.000177 -0.000155 13 C -0.028936 0.003848 0.001486 0.372388 -0.042283 -0.029550 14 H 0.003736 -0.000151 0.000056 -0.050081 0.002491 -0.004967 7 8 9 10 11 12 1 C 0.372388 -0.050081 -0.040215 0.006356 -0.026221 -0.000062 2 H -0.029550 -0.004967 0.003420 -0.000155 0.000812 0.000009 3 H -0.042283 0.002491 -0.007259 -0.000177 0.003681 0.000007 4 C -0.028936 0.003736 -0.026221 -0.000062 -0.040215 0.006356 5 H 0.001486 0.000056 0.003681 0.000007 -0.007259 -0.000177 6 H 0.003848 -0.000151 0.000812 0.000009 0.003420 -0.000155 7 C 4.900244 0.370960 0.657460 -0.048313 -0.037087 0.005886 8 H 0.370960 0.633078 -0.033908 -0.008747 0.005021 -0.000175 9 C 0.657460 -0.033908 4.783975 0.371803 0.436913 -0.046371 10 H -0.048313 -0.008747 0.371803 0.646980 -0.046371 -0.005575 11 C -0.037087 0.005021 0.436913 -0.046371 4.783975 0.371803 12 H 0.005886 -0.000175 -0.046371 -0.005575 0.371803 0.646980 13 C -0.040302 0.000342 -0.037087 0.005886 0.657460 -0.048313 14 H 0.000342 0.000013 0.005021 -0.000175 -0.033908 -0.008747 13 14 1 C -0.028936 0.003736 2 H 0.003848 -0.000151 3 H 0.001486 0.000056 4 C 0.372388 -0.050081 5 H -0.042283 0.002491 6 H -0.029550 -0.004967 7 C -0.040302 0.000342 8 H 0.000342 0.000013 9 C -0.037087 0.005021 10 H 0.005886 -0.000175 11 C 0.657460 -0.033908 12 H -0.048313 -0.008747 13 C 4.900244 0.370960 14 H 0.370960 0.633079 Mulliken charges: 1 1 C -0.211980 2 H 0.098076 3 H 0.111205 4 C -0.211979 5 H 0.111205 6 H 0.098076 7 C -0.086143 8 H 0.082330 9 C -0.072024 10 H 0.078535 11 C -0.072024 12 H 0.078535 13 C -0.086143 14 H 0.082330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002698 4 C -0.002698 7 C -0.003812 9 C 0.006511 11 C 0.006511 13 C -0.003812 Electronic spatial extent (au): = 507.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2394 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6333 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1014 YYYY= -295.9632 ZZZZ= -60.8858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0591 ZZZX= 0.0000 ZZZY= -1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= 2.9382 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355355016D+02 E-N=-9.771011445291D+02 KE= 2.310926931315D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185211 15.882735 2 O -10.185008 15.888126 3 O -10.181523 15.879493 4 O -10.181518 15.879591 5 O -10.178889 15.879143 6 O -10.178573 15.886578 7 O -0.830774 1.423343 8 O -0.735019 1.486579 9 O -0.734631 1.575764 10 O -0.612649 1.426292 11 O -0.582123 1.407666 12 O -0.499846 0.930582 13 O -0.482139 1.203600 14 O -0.436805 1.017572 15 O -0.414683 1.374865 16 O -0.408913 1.198436 17 O -0.385502 1.194494 18 O -0.364332 1.088542 19 O -0.327820 1.371320 20 O -0.312762 1.331477 21 O -0.299782 1.034986 22 O -0.205978 1.185164 23 V -0.017868 1.274186 24 V 0.086490 1.272523 25 V 0.097811 0.943307 26 V 0.139997 0.928214 27 V 0.141123 1.053614 28 V 0.153568 0.988791 29 V 0.168497 1.271581 30 V 0.173677 1.212480 31 V 0.194808 1.183008 32 V 0.211891 1.075925 33 V 0.233385 1.418067 34 V 0.255590 1.637521 35 V 0.269156 1.458153 36 V 0.340265 1.408235 37 V 0.406462 1.798272 38 V 0.479007 1.620281 39 V 0.481101 1.514448 40 V 0.529346 1.942782 41 V 0.550941 1.764116 42 V 0.577709 1.918054 43 V 0.584538 2.097074 44 V 0.596866 2.240696 45 V 0.607249 2.041692 46 V 0.636253 2.120425 47 V 0.639445 1.990509 48 V 0.640844 2.549702 49 V 0.659776 2.260635 50 V 0.718676 2.249853 51 V 0.727432 2.203856 52 V 0.760349 2.526458 53 V 0.819549 2.546611 54 V 0.830001 2.589154 55 V 0.834676 2.475643 56 V 0.848091 2.549176 57 V 0.855497 2.491223 58 V 0.892222 2.400233 59 V 0.893788 2.591524 60 V 0.929131 2.487686 61 V 0.929193 2.560600 62 V 0.960109 2.434321 63 V 1.050255 2.162046 64 V 1.050701 2.141519 65 V 1.063450 2.164970 66 V 1.163722 2.258439 67 V 1.243847 2.313417 68 V 1.311594 2.373576 69 V 1.334968 2.337017 70 V 1.370772 2.440961 71 V 1.408885 2.458641 72 V 1.431321 2.547676 73 V 1.481070 2.528599 74 V 1.523582 2.589109 75 V 1.652561 2.655688 76 V 1.696549 2.952506 77 V 1.770216 2.911224 78 V 1.801714 2.911393 79 V 1.833153 2.885965 80 V 1.866791 3.197243 81 V 1.878083 3.096671 82 V 1.880066 3.286227 83 V 1.902198 2.973711 84 V 1.954942 3.254625 85 V 1.995910 3.080264 86 V 2.024919 3.299786 87 V 2.030111 3.185319 88 V 2.091816 3.299876 89 V 2.122834 3.257711 90 V 2.171334 3.369267 91 V 2.181937 3.277111 92 V 2.249356 3.177929 93 V 2.322217 3.366884 94 V 2.332871 3.629806 95 V 2.347509 3.368134 96 V 2.379913 3.567630 97 V 2.391298 3.297246 98 V 2.445088 3.368987 99 V 2.455608 3.454080 100 V 2.465265 3.775281 101 V 2.478682 3.763958 102 V 2.492612 3.601991 103 V 2.530621 4.019458 104 V 2.562295 3.785164 105 V 2.595384 3.613552 106 V 2.635073 3.705325 107 V 2.667109 3.773290 108 V 2.673040 3.828118 109 V 2.703322 3.766451 110 V 2.819911 3.827895 111 V 2.831779 4.117024 112 V 2.885124 4.038626 113 V 2.892100 4.144726 114 V 3.014959 4.431141 115 V 3.027739 4.639770 116 V 3.250023 4.925036 117 V 3.261188 4.914226 118 V 3.270306 4.807185 119 V 3.277036 4.926601 120 V 3.316196 4.973006 121 V 3.430134 5.165588 122 V 3.480939 5.084708 123 V 3.526962 5.278831 124 V 3.769552 5.743469 125 V 4.154749 10.064169 126 V 4.226246 10.092491 127 V 4.313723 9.938770 128 V 4.513739 10.099189 129 V 4.528353 10.028886 130 V 4.763871 10.180304 Total kinetic energy from orbitals= 2.310926931315D+02 1|1| IMPERIAL COLLEGE-CHWS-118|SP|RB3LYP|6-31G(d,p)|C6H8|ZX2015|20-Nov -2017|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0,-0.2688172,-0.2688172,0 .|H,0,0.5725438,0.2719448,0.446933|H,0,-0.1043792,-0.2376462,-1.090048 |C,0,-0.2688172,-1.7313252,0.47955|H,0,-0.1043792,-1.7624962,1.569599| H,0,0.5725438,-2.2720862,0.032617|C,0,-1.5772542,0.4247368,0.304085|H, 0,-1.5798362,1.5052138,0.424762|C,0,-2.7235302,-0.2740282,0.344009|H,0 ,-3.6731412,0.2273728,0.512785|C,0,-2.7235302,-1.7261152,0.135541|H,0, -3.6731412,-2.2275162,-0.033234|C,0,-1.5772532,-2.4248792,0.175464|H,0 ,-1.5798352,-3.5053562,0.054789||Version=EM64W-G09RevD.01|State=1-A|HF =-233.4309625|RMSD=2.486e-009|Dipole=0.1548392,-0.0000002,0.0000004|Qu adrupole=1.1395646,0.8876504,-2.027215,0.0000016,-0.0000019,0.2815058| PG=C01 [X(C6H8)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 16:29:26 2017.